"CASRN" "DTXSID" "Chemical_Name" "Structure_Source" "Canonical_QSARr" "Salt_Solvent" "InChI_Code_QSARr" "InChI_Key_QSARr" "very_toxic" "nontoxic" "LD50_mgkg" "EPA_category" "GHS_category" "100-00-5" "DTXSID5020281" "1-Chloro-4-nitrobenzene" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H" "CZGCEKJOLUNIFY-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "100-01-6" "DTXSID8020961" "4-Nitroaniline" "EPA_DSSTox" "NC1=CC=C(C=C1)[N+]([O-])=O" "?" "InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" "TYMLOMAKGOJONV-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "100-02-7" "DTXSID0021834" "4-Nitrophenol" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(O)=CC=1" "?" "InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" "BTJIUGUIPKRLHP-UHFFFAOYSA-N" FALSE FALSE 170 2 3 "100-14-1" "DTXSID4025745" "4-Nitrobenzyl chloride" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(CCl)=CC=1" "?" "InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2" "KGCNHWXDPDPSBV-UHFFFAOYSA-N" FALSE FALSE 1809 3 4 "100-15-2" "DTXSID7025635" "N-Methyl-4-nitroaniline" "EPA_DSSTox" "CNC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3" "XIFJZJPMHNUGRA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "100-17-4" "DTXSID9059208" "p-Nitroanisole" "EPA_DSSTox" "COC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3" "BNUHAJGCKIQFGE-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "100-18-5" "DTXSID2026652" "1,4-Diisopropylbenzene" "EPA_DSSTox" "CC(C)C1C=CC(=CC=1)C(C)C" "?" "InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3" "SPPWGCYEYAMHDT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "100-20-9" "DTXSID7026653" "1,4-Benzenedicarbonyl dichloride" "EPA_DSSTox" "O=C(Cl)C1C=CC(=CC=1)C(=O)Cl" "?" "InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H" "LXEJRKJRKIFVNY-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "100-21-0" "DTXSID6026080" "Terephthalic acid" "EPA_DSSTox" "OC(=O)C1C=CC(=CC=1)C(O)=O" "?" "InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" "KKEYFWRCBNTPAC-UHFFFAOYSA-N" FALSE FALSE 1960 3 4 "100-28-7" "DTXSID80870440" "1-Isocyanato-4-nitro-benzene" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)N=C=O" "?" "InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H" "GFNKTLQTQSALEJ-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "100-29-8" "DTXSID7026655" "1-Ethoxy-4-nitrobenzene" "EPA_DSSTox" "CCOC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3" "NWPKEYHUZKMWKJ-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "100-35-6" "DTXSID8043868" "Ethanamine, 2-chloro-N,N-diethyl-" "EPA_DSSTox" "CCN(CCCl)CC" "?" "InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3" "YMDNODNLFSHHCV-UHFFFAOYSA-N" TRUE FALSE 17 1 2 "100-36-7" "DTXSID7057606" "2-Aminoethyldiethylamine" "EPA_DSSTox" "CCN(CCN)CC" "?" "InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3" "UDGSVBYJWHOHNN-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "100-37-8" "DTXSID5021837" "N,N-Diethylethanolamine" "EPA_DSSTox" "CCN(CCO)CC" "?" "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" "BFSVOASYOCHEOV-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "100-40-3" "DTXSID3021437" "4-Vinylcyclohexene" "EPA_DSSTox" "C=CC1CC=CCC1" "?" "InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2" "BBDKZWKEPDTENS-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "100-42-5" "DTXSID2021284" "Styrene" "EPA_DSSTox" "C=CC1C=CC=CC=1" "?" "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" "PPBRXRYQALVLMV-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "100-44-7" "DTXSID0020153" "Benzyl chloride" "EPA_DSSTox" "ClCC1C=CC=CC=1" "?" "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" "KCXMKQUNVWSEMD-UHFFFAOYSA-N" FALSE FALSE 440 2 4 "100-45-8" "DTXSID70861706" "3-?Cyclohexene-?1-?carbonitrile" "EPA_DSSTox" "N#CC1CC=CCC1" "?" "InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2" "GYBNBQFUPDFFQX-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "100-51-6" "DTXSID5020152" "Benzyl alcohol" "EPA_DSSTox" "OCC1C=CC=CC=1" "?" "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" "WVDDGKGOMKODPV-UHFFFAOYSA-N" FALSE FALSE 1230 3 4 "100-52-7" "DTXSID8039241" "Benzaldehyde" "EPA_DSSTox" "O=CC1C=CC=CC=1" "?" "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" "HUMNYLRZRPPJDN-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "100-53-8" "DTXSID6026664" "Benzenemethanethiol" "EPA_DSSTox" "SCC1C=CC=CC=1" "?" "InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" "UENWRTRMUIOCKN-UHFFFAOYSA-N" FALSE FALSE 493 2 4 "100-54-9" "DTXSID1026665" "3-Pyridinecarbonitrile" "EPA_DSSTox" "N#CC1=CN=CC=C1" "?" "InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H" "GZPHSAQLYPIAIN-UHFFFAOYSA-N" FALSE FALSE 1185 3 4 "100-60-7" "DTXSID3059216" "Cyclohexanamine, N-methyl-" "EPA_DSSTox" "CNC1CCCCC1" "?" "InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3" "XTUVJUMINZSXGF-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "100-61-8" "DTXSID9021841" "N-Methylaniline" "EPA_DSSTox" "CNC1C=CC=CC=1" "?" "InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" "AFBPFSWMIHJQDM-UHFFFAOYSA-N" FALSE FALSE 716 3 4 "100-63-0" "DTXSID8021147" "Phenylhydrazine" "EPA_DSSTox" "NNC1C=CC=CC=1" "?" "InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" "HKOOXMFOFWEVGF-UHFFFAOYSA-N" FALSE FALSE 188 2 3 "100-65-2" "DTXSID3025889" "N-Phenylhydroxylamine" "EPA_DSSTox" "ONC1C=CC=CC=1" "?" "InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H" "CKRZKMFTZCFYGB-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "100-66-3" "DTXSID4041608" "Anisole" "EPA_DSSTox" "COC1C=CC=CC=1" "?" "InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" "RDOXTESZEPMUJZ-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "100-68-5" "DTXSID8059217" "Benzene, (methylthio)-" "EPA_DSSTox" "CSC1C=CC=CC=1" "?" "InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" "HNKJADCVZUBCPG-UHFFFAOYSA-N" FALSE FALSE 891 3 4 "100-69-6" "DTXSID1026667" "2-Vinylpyridine" "EPA_DSSTox" "C=CC1=CC=CC=N1" "?" "InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2" "KGIGUEBEKRSTEW-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "100-73-2" "DTXSID30274151" "3,4-Dihydro-2H-pyran-2-carbaldehyde" "EPA_DSSTox" "O=CC1CCC=CO1" "?" "InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2" "NPWYTMFWRRIFLK-UHFFFAOYSA-N" FALSE TRUE 4920 3 5 "100-74-3" "DTXSID5025312" "N-Ethylmorpholine" "EPA_DSSTox" "CCN1CCOCC1" "?" "InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3" "HVCNXQOWACZAFN-UHFFFAOYSA-N" FALSE FALSE 1780 3 4 "100-86-7" "DTXSID1047601" "2-Methyl-1-phenylpropan-2-ol" "EPA_DSSTox" "CC(C)(O)CC1C=CC=CC=1" "?" "InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3" "RIWRBSMFKVOJMN-UHFFFAOYSA-N" FALSE FALSE 1280 3 4 "100-87-8" "DTXSID2059221" "Benzenemethanesulfonic acid" "EPA_DSSTox" "OS(=O)(=O)CC1C=CC=CC=1" "?" "InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)" "NIXKBAZVOQAHGC-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "100-89-0" "DTXSID30861707" "Tri(2-methyl-2,4-pentanediol)biborate" "EPA_DSSTox" "CC1(C)CC(C)OB(O1)OC(C)(C)CC(C)OB1OC(C)(C)CC(C)O1" "?" "InChI=1S/C18H36B2O6/c1-13-10-16(4,5)24-19(21-13)22-14(2)11-17(6,7)25-20-23-15(3)12-18(8,9)26-20/h13-15H,10-12H2,1-9H3" "QXMQBCRKITYLGR-UHFFFAOYSA-N" FALSE TRUE 4724 3 5 "100-95-8" "DTXSID20878647" "Dodecarbonium Chloride" "EPA_DSSTox" "CCCCCCCCCCCC/N=C(\O)/C[N+](C)(C)CC1C=CC=CC=1" "Cl" "InChI=1S/C23H40N2O/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/p+1" "DYKFIFLJEJVONL-UHFFFAOYSA-O" FALSE FALSE 100 2 3 "100-97-0" "DTXSID6020692" "Methenamine" "EPA_DSSTox" "C1N2CN3CN1CN(C2)C3" "?" "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2" "VKYKSIONXSXAKP-UHFFFAOYSA-N" FALSE TRUE 9200 4 5 "1000-70-0" "DTXSID0061379" "Silanamine, N,N'-methanetetraylbis[1,1,1-trimethyl-" "EPA_DSSTox" "C[Si](C)(C)N=C=N[Si](C)(C)C" "?" "InChI=1S/C7H18N2Si2/c1-10(2,3)8-7-9-11(4,5)6/h1-6H3" "KSVMTHKYDGMXFJ-UHFFFAOYSA-N" FALSE FALSE 1728 3 4 "10004-44-1" "DTXSID3032622" "Hymexazol" "EPA_DSSTox" "CC1=CC(=O)NO1" "?" "InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)" "KGVPNLBXJKTABS-UHFFFAOYSA-N" FALSE TRUE 3112 3 5 "100093-45-6" "DTXSID90142928" "Benzoic acid, 2,2'-((2-((3,4-dimethoxyphenyl)methylene)-1,3-dioxo-1,3-propanediyl)diimino)bis-" "EPA_DSSTox" "COC1=CC=C(C=C1OC)C=C(C(=O)NC1C=CC=CC=1C(O)=O)C(=O)NC1C=CC=CC=1C(O)=O" "?" "InChI=1S/C26H22N2O8/c1-35-21-12-11-15(14-22(21)36-2)13-18(23(29)27-19-9-5-3-7-16(19)25(31)32)24(30)28-20-10-6-4-8-17(20)26(33)34/h3-14H,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)" "VNCCGUAZRCLZNP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1001-55-4" "DTXSID00142939" "(Acetyloxy)acetonitrile" "EPA_DSSTox" "CC(=O)OCC#N" "?" "InChI=1S/C4H5NO2/c1-4(6)7-3-2-5/h3H2,1H3" "AJEHNBIPLQJTNU-UHFFFAOYSA-N" TRUE FALSE 32 1 2 "10017-11-5" "DTXSID60872280" "Allylamine hydrochloride (1:1)" "EPA_DSSTox" "C=CCN" "Cl" "InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2" "VVJKKWFAADXIJK-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "10018-78-7" NA NA "Public_CrossChecked" "OC(=O)CCC(=O)OC1CCCCC1" "?" "InChI=1S/C10H16O4/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)" "CQBVVSONJDUVEJ-UHFFFAOYSA-N" FALSE TRUE 6500 4 5 "100199-60-8" "DTXSID20143004" "Benzenemethanol, 4-(2-(1H-imidazol-1-yl)ethoxy)-" "EPA_DSSTox" "OCC1=CC=C(C=C1)OCCN1C=NC=C1" "?" "InChI=1S/C12H14N2O2/c15-9-11-1-3-12(4-2-11)16-8-7-14-6-5-13-10-14/h1-6,10,15H,7-9H2" "GDNYXDJGFLTMJN-UHFFFAOYSA-N" FALSE TRUE 4860 3 5 "100217-51-4" "DTXSID20143024" "1-Phthalazinamine, N-(1-ethylpropyl)-4-phenyl-" "EPA_DSSTox" "CCC(CC)NC1=NN=C(C2C=CC=CC=21)C1C=CC=CC=1" "?" "InChI=1S/C19H21N3/c1-3-15(4-2)20-19-17-13-9-8-12-16(17)18(21-22-19)14-10-6-5-7-11-14/h5-13,15H,3-4H2,1-2H3,(H,20,22)" "ACUXBMRWTYAPSK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10022-60-3" "DTXSID8073134" "Di(2-ethylbutyl) adipate" "EPA_DSSTox" "CCC(COC(=O)CCCCC(=O)OCC(CC)CC)CC" "?" "InChI=1S/C18H34O4/c1-5-15(6-2)13-21-17(19)11-9-10-12-18(20)22-14-16(7-3)8-4/h15-16H,5-14H2,1-4H3" "BSJVZANRYHAYEA-UHFFFAOYSA-N" FALSE TRUE 5620 4 5 "100237-68-1" "DTXSID00143047" "1-Phthalazinamine, N-(2,2-dimethylpropyl)-4-phenyl-" "EPA_DSSTox" "CC(C)(C)CNC1=NN=C(C2C=CC=CC=21)C1C=CC=CC=1" "?" "InChI=1S/C19H21N3/c1-19(2,3)13-20-18-16-12-8-7-11-15(16)17(21-22-18)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,20,22)" "MLAKAXGSWVFAMA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10024-70-1" NA NA "Public_CrossChecked" "COC(C)CC(O)=O" "?" "InChI=1S/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" "MXJDPWXQIVDAPH-UHFFFAOYSA-N" FALSE TRUE 3030 3 5 "10024-78-9" NA NA "Public_CrossChecked" "CC(N)CCC(CCCC)CC" "?" "InChI=1S/C11H25N/c1-4-6-7-11(5-2)9-8-10(3)12/h10-11H,4-9,12H2,1-3H3" "TYUUCUBAWUQCSY-UHFFFAOYSA-N" FALSE FALSE 730 3 4 "10029-04-6" "DTXSID00143108" "Acrylic acid, 2-(hydroxymethyl)-, ethyl ester" "EPA_DSSTox" "CCOC(=O)C(=C)CO" "?" "InChI=1S/C6H10O3/c1-3-9-6(8)5(2)4-7/h7H,2-4H2,1H3" "SYGAXBISYRORDR-UHFFFAOYSA-N" FALSE FALSE 620 3 4 "100299-08-9" "DTXSID7046623" "Pemirolast potassium" "EPA_DSSTox" "CC1=CC=CN2C(=O)C(=CN=C21)C1NN=NN=1" "[K+]" "InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)" "HIANJWSAHKJQTH-UHFFFAOYSA-N" FALSE FALSE 687 3 4 "1003-14-1" "DTXSID40883637" "Oxirane, 2-propyl-" "EPA_DSSTox" "CCCC1CO1" "?" "InChI=1S/C5H10O/c1-2-3-5-4-6-5/h5H,2-4H2,1H3" "SYURNNNQIFDVCA-UHFFFAOYSA-N" FALSE FALSE 1327 3 4 "1003-40-3" "DTXSID70143115" "Pyridine, 4-amino-, hydrochloride" "EPA_DSSTox" "NC1C=CN=CC=1" "Cl" "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)" "NUKYPUAOHBNCPY-UHFFFAOYSA-N" TRUE FALSE 32 1 2 "1003-52-7" "DTXSID90143117" "4-Methyloxazole-5-carbonitrile" "EPA_DSSTox" "CC1N=COC=1C#N" "?" "InChI=1S/C5H4N2O/c1-4-5(2-6)8-3-7-4/h3H,1H3" "JZSLPQXOLZCAME-UHFFFAOYSA-N" FALSE FALSE 735 3 4 "10031-58-0" NA NA "Public_CrossChecked" "CC(C)(C)CC(C)(C)CCC(C)[N+]1C=C(CC)C=CC=1C" "[Cl-]" "InChI=1S/C20H36N/c1-9-18-11-10-16(2)21(14-18)17(3)12-13-20(7,8)15-19(4,5)6/h10-11,14,17H,9,12-13,15H2,1-8H3/q+1" "BODONJWIOLVTEV-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "10031-96-6" "DTXSID50143133" "Eugenyl formate" "EPA_DSSTox" "COC1=CC(CC=C)=CC=C1OC=O" "?" "InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3,5-8H,1,4H2,2H3" "JUTKIGGQRLHTJN-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "10032-15-2" "DTXSID4047599" "Hexyl 2-methylbutanoate" "EPA_DSSTox" "CCCCCCOC(=O)C(C)CC" "?" "InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3" "YUECNVSODFDKOQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "100365-72-8" "DTXSID10143235" "1H-Pyrazole-1-carboxamide, 3(or 5)-methyl-" "EPA_DSSTox" "CC1C=CN(N=1)C(N)=O" "?" "InChI=1S/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)" "PNZZQMXKKNDHNS-UHFFFAOYSA-N" FALSE FALSE 830 3 4 "1003859-14-0" NA NA "Public_CrossChecked" "FC(F)CNCC1C=NC(Cl)=CC=1" "?" "InChI=1S/C8H9ClF2N2/c9-7-2-1-6(4-13-7)3-12-5-8(10)11/h1-2,4,8,12H,3,5H2" "QDQGMLOVCICKPV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "10040-45-6" "DTXSID7048663" "Picosulfate sodium" "EPA_DSSTox" "OS(=O)(=O)OC1C=CC(=CC=1)C(C1C=CC=CN=1)C1C=CC(=CC=1)OS(O)(=O)=O" "[Na+].[Na+]" "InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)" "UJIDKYTZIQTXPM-UHFFFAOYSA-N" FALSE TRUE 11300 4 5 "10042-77-0" "DTXSID80143262" "Sulfamic acid, 2-aminoethyl ester" "EPA_DSSTox" "NCCOS(N)(=O)=O" "?" "InChI=1S/C2H8N2O3S/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)" "BMIPZKURGVVSKZ-UHFFFAOYSA-N" FALSE TRUE 7460 4 5 "10048-13-2" "DTXSID2021280" "Sterigmatocystin" "EPA_DSSTox" "COC1=CC2OC3OC=CC3C=2C2OC3C=CC=C(O)C=3C(=O)C1=2" "?" "InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3" "UTSVPXMQSFGQTM-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "100482-70-0" "DTXSID10143331" "Butylamine, N,N-bis(2-chloroethyl)-4-chloro-, N-oxide, hydrochloride" "EPA_DSSTox" "[O-][N+](CCCl)(CCCl)CCCCCl" "Cl" "InChI=1S/C8H16Cl3NO/c9-3-1-2-6-12(13,7-4-10)8-5-11/h1-8H2" "MOGUXOKDDMSSEU-UHFFFAOYSA-N" TRUE FALSE 30 1 2 "10049-60-2" NA NA "Public_CrossChecked" "CCC(C)N" "[Cl-]" "InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3" "BHRZNVHARXXAHW-UHFFFAOYSA-N" FALSE TRUE 4600 3 5 "10049-83-9" "DTXSID1046550" "Pyrithioxin dihydrochloride" "EPA_DSSTox" "CC1=NC=C(CSSCC2C=NC(C)=C(O)C=2CO)C(CO)=C1O" "Cl.Cl" "InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3" "SIXLXDIJGIWWFU-UHFFFAOYSA-N" FALSE TRUE 6000 4 5 "1005-67-0" "DTXSID5044499" "4-Butylmorpholine" "EPA_DSSTox" "CCCCN1CCOCC1" "?" "InChI=1S/C8H17NO/c1-2-3-4-9-5-7-10-8-6-9/h2-8H2,1H3" "LMRKVKPRHROQRR-UHFFFAOYSA-N" FALSE FALSE 338 2 4 "1005-93-2" "DTXSID5058270" "Etbicyphat" "EPA_DSSTox" "CCC12COP(=O)(OC1)OC2" "?" "InChI=1S/C6H11O4P/c1-2-6-3-8-11(7,9-4-6)10-5-6/h2-5H2,1H3" "BYEFHDZWRALTEN-UHFFFAOYSA-N" TRUE FALSE 3.08 1 1 "100537-30-2" "DTXSID30143373" "Phthalazine, 1-phenoxy-" "EPA_DSSTox" "C1=NN=C(OC2C=CC=CC=2)C2C=CC=CC=21" "?" "InChI=1S/C14H10N2O/c1-2-7-12(8-3-1)17-14-13-9-5-4-6-11(13)10-15-16-14/h1-10H" "CSHSXUZQMJVDJY-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "10058-20-5" "DTXSID40143400" "Succinic acid, bis(2-(hexyloxy)ethyl) ester" "EPA_DSSTox" "CCCCCCOCCOC(=O)CCC(=O)OCCOCCCCCC" "?" "InChI=1S/C20H38O6/c1-3-5-7-9-13-23-15-17-25-19(21)11-12-20(22)26-18-16-24-14-10-8-6-4-2/h3-18H2,1-2H3" "DSGIOCRYGRVGOW-UHFFFAOYSA-N" FALSE TRUE 4280 3 5 "100596-38-1" "DTXSID10143417" "1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester" "EPA_DSSTox" "COC(=O)C1C=C(C=C(C=1)C(=O)OC)OC1C=CC(=CC=1N)C(=O)OC" "?" "InChI=1S/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3" "XPNBOEYBQIADSG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10061-01-5" "DTXSID1032305" "(Z)-Dichloropropene" "EPA_DSSTox" "ClC=CCCl" "?" "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2" "UOORRWUZONOOLO-UHFFFAOYSA-N" FALSE FALSE 81.5 2 3 "100678-32-8" "DTXSID0047820" "Cifenline succinate" "EPA_DSSTox" "C1C(C2NCCN=2)C1(C1C=CC=CC=1)C1C=CC=CC=1" "C(=O)(O)CCC(=O)O" "InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)" "IPOBOOXFSRWSHL-UHFFFAOYSA-N" FALSE FALSE 359 2 4 "100706-81-8" "DTXSID90143475" "Teomorfolin" "EPA_DSSTox" "CN1C(=O)C2=C(N=CN2CC(=O)N2CCOCC2)N(C)C1=O" "?" "InChI=1S/C13H17N5O4/c1-15-11-10(12(20)16(2)13(15)21)18(8-14-11)7-9(19)17-3-5-22-6-4-17/h8H,3-7H2,1-2H3" "YFXPYPAVWWDRJC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "100751-82-4" "DTXSID30143494" "Restacorin" "EPA_DSSTox" "CC1C=CC=C(C)C=1N/N=C(/N)\N(C)C" "Cl" "InChI=1S/C11H18N4/c1-8-6-5-7-9(2)10(8)13-14-11(12)15(3)4/h5-7,13H,1-4H3,(H2,12,14)" "IRRZFNMHMZYHIW-UHFFFAOYSA-N" FALSE FALSE 980 3 4 "10081-67-1" "DTXSID0027721" "4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline" "EPA_DSSTox" "CC(C)(C1C=CC(=CC=1)NC1C=CC(=CC=1)C(C)(C)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3" "UJAWGGOCYUPCPS-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "10085-81-1" "DTXSID60143543" "Benzoctamine hydrochloride" "EPA_DSSTox" "CNCC12CCC(C3C=CC=CC1=3)C1C=CC=CC2=1" "Cl" "InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3" "GNRXCIONJWKSEA-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "10086-50-7" NA NA "Public_CrossChecked" "CC(C)CC(CO)OCCC(C)C" "?" "InChI=1S/C11H24O2/c1-9(2)5-6-13-11(8-12)7-10(3)4/h9-12H,5-8H2,1-4H3" "GDFYQZHRZFIDNT-UHFFFAOYSA-N" FALSE TRUE 5410 4 5 "1009-93-4" "DTXSID4037748" "2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-triazatrisilinane" "EPA_DSSTox" "C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1" "?" "InChI=1S/C6H21N3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h7-9H,1-6H3" "WGGNJZRNHUJNEM-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "100924-68-3" NA NA "Public_CrossChecked" "CN(C)C1C=CC=CC=1CS(=O)C1NC2C=CC=CC=2N=1" "?" "InChI=1S/C16H17N3OS/c1-19(2)15-10-6-3-7-12(15)11-21(20)16-17-13-8-4-5-9-14(13)18-16/h3-10H,11H2,1-2H3,(H,17,18)" "JVIHSTYYPRUSFG-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "10097-02-6" "DTXSID8064939" "Butanoic acid, 2,2-bis(hydroxymethyl)-" "EPA_DSSTox" "CCC(CO)(CO)C(O)=O" "?" "InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)" "JVYDLYGCSIHCMR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "10097-26-4" NA NA "Public_CrossChecked" "CC(=C)C(=O)OCC(CCCC)CCCCCC" "?" "InChI=1S/C16H30O2/c1-5-7-9-10-12-15(11-8-6-2)13-18-16(17)14(3)4/h15H,3,5-13H2,1-2,4H3" "VHGQXSVGGOZFAO-UHFFFAOYSA-N" FALSE TRUE 26000 4 5 "100981-43-9" "DTXSID80143601" "Ebrotidine" "EPA_DSSTox" "NC(N)=NC1=NC(CSCC/N=C/NS(=O)(=O)C2C=CC(Br)=CC=2)=CS1" "?" "InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)" "ZQHFZHPUZXNPMF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "100986-85-4" "DTXSID0041060" "Levofloxacin" "EPA_DSSTox" "CN1CCN(CC1)C1=C(F)C=C2C3=C1OCC(C)N3C=C(C(O)=O)C2=O" "?" "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)" "GSDSWSVVBLHKDQ-UHFFFAOYSA-N" FALSE FALSE 1478 3 4 "10099-72-6" NA NA "Public_CrossChecked" "OC(=O)C=CC(=O)OCCOCCO" "?" "InChI=1S/C8H12O6/c9-3-4-13-5-6-14-8(12)2-1-7(10)11/h1-2,9H,3-6H2,(H,10,11)" "JHJLPMDWCPTBLD-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "101-02-0" "DTXSID0026252" "Triphenyl phosphite" "EPA_DSSTox" "C1=CC=CC=C1OP(OC1C=CC=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H" "HVLLSGMXQDNUAL-UHFFFAOYSA-N" FALSE FALSE 444 2 4 "101-05-3" "DTXSID9020089" "Anilazine" "EPA_DSSTox" "ClC1=CC=CC=C1NC1N=C(Cl)N=C(Cl)N=1" "?" "InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)" "IMHBYKMAHXWHRP-UHFFFAOYSA-N" FALSE TRUE 2700 3 5 "101-10-0" "DTXSID9034232" "Cloprop" "EPA_DSSTox" "CC(OC1C=CC=C(Cl)C=1)C(O)=O" "?" "InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)" "YNTJKQDWYXUTLZ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "101-14-4" "DTXSID5020865" "4,4'-Methylenebis(2-chloroaniline)" "EPA_DSSTox" "NC1C=CC(CC2=CC(Cl)=C(N)C=C2)=CC=1Cl" "?" "InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2" "IBOFVQJTBBUKMU-UHFFFAOYSA-N" FALSE FALSE 1140 3 4 "101-20-2" "DTXSID4026214" "Triclocarban" "EPA_DSSTox" "O=C(NC1C=C(Cl)C(Cl)=CC=1)NC1C=CC(Cl)=CC=1" "?" "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" "ICUTUKXCWQYESQ-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "101-25-7" "DTXSID5020526" "N,N-Dinitrosopentamethylenetetramine" "EPA_DSSTox" "O=NN1CN2CN(CN(C2)N=O)C1" "?" "InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2" "MWRWFPQBGSZWNV-UHFFFAOYSA-N" FALSE FALSE 940 3 4 "101-26-8" "DTXSID9023540" "Pyridostigmine bromide" "EPA_DSSTox" "CN(C)C(=O)OC1C=[N+](C)C=CC=1" "[Br-]" "InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1" "RVOLLAQWKVFTGE-UHFFFAOYSA-N" TRUE FALSE 37.5 1 2 "101-27-9" "DTXSID3041617" "Barban" "EPA_DSSTox" "O=C(NC1=CC(Cl)=CC=C1)OCC#CCCl" "?" "InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)" "MCOQHIWZJUDQIC-UHFFFAOYSA-N" FALSE FALSE 527 3 4 "101-37-1" "DTXSID8037754" "2,4,6-Tris(allyloxy)-1,3,5-triazine" "EPA_DSSTox" "C=CCOC1N=C(N=C(N=1)OCC=C)OCC=C" "?" "InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2" "BJELTSYBAHKXRW-UHFFFAOYSA-N" FALSE FALSE 590 3 4 "101-40-6" "DTXSID1023526" "Propylhexedrine" "EPA_DSSTox" "CC(CC1CCCCC1)NC" "?" "InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3" "JCRIVQIOJSSCQD-UHFFFAOYSA-N" FALSE FALSE 83 2 3 "101-41-7" "DTXSID1044352" "Methyl phenylacetate" "EPA_DSSTox" "COC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3" "CRZQGDNQQAALAY-UHFFFAOYSA-N" FALSE TRUE 2550 3 5 "101-42-8" "DTXSID7037551" "Fenuron" "EPA_DSSTox" "CN(C)C(=O)NC1C=CC=CC=1" "?" "InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)" "XXOYNJXVWVNOOJ-UHFFFAOYSA-N" FALSE TRUE 6400 4 5 "101-49-5" "DTXSID1059230" "1,3-Dioxolane, 2-(phenylmethyl)-" "EPA_DSSTox" "C(C1OCCO1)C1C=CC=CC=1" "?" "InChI=1S/C10H12O2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10H,6-8H2" "SSZACLYPEFCREM-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "101-50-8" "DTXSID6059231" "Benzenesulfonic acid, 2-amino-5-[(4-sulfophenyl)azo]-" "EPA_DSSTox" "NC1C=CC(=CC=1S(O)(=O)=O)N=NC1C=CC(=CC=1)S(O)(=O)=O" "?" "InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)" "DCYBHNIOTZBCFS-UHFFFAOYSA-N" FALSE TRUE 14800 4 5 "101-54-2" "DTXSID7025895" "N-Phenyl-1,4-benzenediamine" "EPA_DSSTox" "NC1C=CC(=CC=1)NC1C=CC=CC=1" "?" "InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2" "ATGUVEKSASEFFO-UHFFFAOYSA-N" FALSE FALSE 464 2 4 "101-70-2" "DTXSID3025093" "4,4'-Dimethoxydiphenylamine" "EPA_DSSTox" "COC1C=CC(=CC=1)NC1C=CC(=CC=1)OC" "?" "InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3" "VCOONNWIINSFBA-UHFFFAOYSA-N" FALSE TRUE 2470 3 5 "101-72-4" "DTXSID1025485" "N-Isopropyl-N'-phenyl-p-phenylenediamine" "EPA_DSSTox" "CC(C)NC1C=CC(=CC=1)NC1C=CC=CC=1" "?" "InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3" "OUBMGJOQLXMSNT-UHFFFAOYSA-N" FALSE FALSE 720 3 4 "101-76-8" "DTXSID6059239" "Bis(4-chlorophenyl)methane" "EPA_DSSTox" "ClC1C=CC(CC2C=CC(Cl)=CC=2)=CC=1" "?" "InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2" "LQGSWLJZAKVBJH-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "101-77-9" "DTXSID6022422" "4,4'-Methylenedianiline" "EPA_DSSTox" "NC1C=CC(CC2C=CC(N)=CC=2)=CC=1" "?" "InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" "YBRVSVVVWCFQMG-UHFFFAOYSA-N" FALSE FALSE 517 3 4 "101-80-4" "DTXSID0021094" "4,4'-Oxydianiline" "EPA_DSSTox" "NC1C=CC(=CC=1)OC1C=CC(N)=CC=1" "?" "InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2" "HLBLWEWZXPIGSM-UHFFFAOYSA-N" FALSE FALSE 725 3 4 "101-81-5" "DTXSID1041891" "Diphenylmethane" "EPA_DSSTox" "C(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" "CZZYITDELCSZES-UHFFFAOYSA-N" FALSE TRUE 2250 3 5 "101-83-7" "DTXSID6025018" "Dicyclohexylamine" "EPA_DSSTox" "C1CCCCC1NC1CCCCC1" "?" "InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2" "XBPCUCUWBYBCDP-UHFFFAOYSA-N" FALSE FALSE 373 2 4 "101-84-8" "DTXSID9021847" "Diphenyl oxide" "EPA_DSSTox" "C1=CC=CC=C1OC1C=CC=CC=1" "?" "InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" "USIUVYZYUHIAEV-UHFFFAOYSA-N" FALSE TRUE 2450 3 5 "101-85-9" "DTXSID2049393" "alpha-Amylcinnamyl alcohol" "EPA_DSSTox" "CCCCCC(CO)=CC1C=CC=CC=1" "?" "InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3" "LIPHCKNQPJXUQF-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "101-86-0" "DTXSID4026684" "2-Benzylideneoctanal" "EPA_DSSTox" "CCCCCCC(C=O)=CC1C=CC=CC=1" "?" "InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3" "GUUHFMWKWLOQMM-UHFFFAOYSA-N" FALSE TRUE 3100 3 5 "101-87-1" "DTXSID2051508" "N-Cyclohexyl-N'-phenyl-4-phenylenediamine" "EPA_DSSTox" "C1CCCCC1NC1C=CC(=CC=1)NC1C=CC=CC=1" "?" "InChI=1S/C18H22N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2" "ZRMMVODKVLXCBB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "101-90-6" "DTXSID2020470" "Diglycidyl resorcinol ether" "EPA_DSSTox" "C(OC1=CC(=CC=C1)OCC1CO1)C1CO1" "?" "InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2" "WPYCRFCQABTEKC-UHFFFAOYSA-N" FALSE TRUE 2570 3 5 "101-94-0" "DTXSID7051509" "4-Tolyl phenylacetate" "EPA_DSSTox" "CC1=CC=C(C=C1)OC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3" "OJEQSSJFSNLMLB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "101-97-3" "DTXSID6044353" "Ethyl phenylacetate" "EPA_DSSTox" "CCOC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3" "DULCUDSUACXJJC-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "101007-06-1" "DTXSID3041584" "Acrinathrin" "EPA_DSSTox" "CC1(C)C(C1C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C#N)C1=CC(=CC=C1)OC1C=CC=CC=1" "?" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3" "YLFSVIMMRPNPFK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "101030-71-1" NA NA "Public_CrossChecked" "CC(Cl)=CC(=O)NC1C=CC(O)=CC=1" "?" "InChI=1S/C10H10ClNO2/c1-7(11)6-10(14)12-8-2-4-9(13)5-3-8/h2-6,13H,1H3,(H,12,14)" "WZFJKTHDWJDCPG-UHFFFAOYSA-N" FALSE FALSE 1580 3 4 "101030-72-2" "DTXSID90143692" "Crotonanilide, 4'-hydroxy-3-methyl-" "EPA_DSSTox" "CC(C)=CC(=O)NC1C=CC(O)=CC=1" "?" "InChI=1S/C11H13NO2/c1-8(2)7-11(14)12-9-3-5-10(13)6-4-9/h3-7,13H,1-2H3,(H,12,14)" "HKLGTEAHOIDGHV-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "101043-37-2" "DTXSID3031654" "Microcystin LR" "EPA_DSSTox" "[H]N=C(N)NCCCCC1NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C(C)C(C=CC(C)=CC(C)C(CC2C=CC=CC=2)OC)NC1=O)C(O)=O)C(O)=O" "?" "InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-14-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(72-10)26-34-16-12-11-13-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h11-13,16-17,19-20,25,27,29-32,35-39,41H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)" "HMGQXYULLUEIPT-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "101152-94-7" "DTXSID4046785" "Milnacipran hydrochloride" "EPA_DSSTox" "CCN(CC)C(=O)C1(CC1CN)C1C=CC=CC=1" "Cl" "InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3" "GJJFMKBJSRMPLA-UHFFFAOYSA-N" FALSE FALSE 213 2 3 "101155-02-6" "DTXSID50143759" "9-(2-Fluorobenzyl)-6-(methylamino)-9H-purine" "EPA_DSSTox" "CNC1=NC=NC2=C1N=CN2CC1C=CC=CC=1F" "?" "InChI=1S/C13H12FN5/c1-15-12-11-13(17-7-16-12)19(8-18-11)6-9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16,17)" "MZABAGHILOTTOD-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "101205-02-1" "DTXSID0057918" "Cycloxydim" "EPA_DSSTox" "CCON=C(CCC)C1=C(O)CC(CC1=O)C1CSCCC1" "?" "InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3" "GGWHBJGBERXSLL-UHFFFAOYSA-N" FALSE TRUE 3940 3 5 "101238-01-1" "DTXSID70554727" "2,2,6,6-Tetramethylpiperidin-4-yl dodecanoate" "EPA_DSSTox" "CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1" "?" "InChI=1S/C21H41NO2/c1-6-7-8-9-10-11-12-13-14-15-19(23)24-18-16-20(2,3)22-21(4,5)17-18/h18,22H,6-17H2,1-5H3" "XVKKTGPETSQMSD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1013-99-6" "DTXSID10143831" "4H-Pyran-4-one, 2-methyl-6-phenyl-" "EPA_DSSTox" "CC1=CC(=O)C=C(O1)C1C=CC=CC=1" "?" "InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3" "PEYODCCEJQCEBL-UHFFFAOYSA-N" FALSE FALSE 625 3 4 "10137-69-6" "DTXSID60884449" "Cyclohexene, 4-(trichlorosilyl)-" "EPA_DSSTox" "Cl[Si](Cl)(Cl)C1CC=CCC1" "?" "InChI=1S/C6H9Cl3Si/c7-10(8,9)6-4-2-1-3-5-6/h1-2,6H,3-5H2" "TTYRJPILQGWBOQ-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "10137-80-1" NA NA "Public_CrossChecked" "CCCCC(CNC1C=CC=CC=1)CC" "?" "InChI=1S/C14H23N/c1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14/h6-8,10-11,13,15H,3-5,9,12H2,1-2H3" "GXFHZISVUPJOCI-UHFFFAOYSA-N" FALSE TRUE 2410 3 5 "10137-87-8" NA NA "Public_CrossChecked" "CCNC(C)C1C=CC=CC=1" "?" "InChI=1S/C10H15N/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3" "GJKPTDGTWOVONJ-UHFFFAOYSA-N" FALSE FALSE 360 2 4 "10137-90-3" "DTXSID70884450" "3-Nonen-2-one, 5-ethyl-" "EPA_DSSTox" "CCCCC(CC)C=CC(C)=O" "?" "InChI=1S/C11H20O/c1-4-6-7-11(5-2)9-8-10(3)12/h8-9,11H,4-7H2,1-3H3" "SWBGUNASIKSCCO-UHFFFAOYSA-N" FALSE TRUE 8120 4 5 "10138-47-3" NA NA "Public_CrossChecked" "CCCCC(CC)OCCO" "?" "InChI=1S/C9H20O2/c1-3-5-6-9(4-2)11-8-7-10/h9-10H,3-8H2,1-2H3" "BITOXCKNAKLGLN-UHFFFAOYSA-N" FALSE TRUE 2280 3 5 "10138-74-6" NA NA "Public_CrossChecked" "CC(CN)NCCO" "?" "InChI=1S/C5H14N2O/c1-5(4-6)7-2-3-8/h5,7-8H,2-4,6H2,1H3" "QLSQYTKEUVPIJA-UHFFFAOYSA-N" FALSE TRUE 4920 3 5 "10138-79-1" "DTXSID90884452" "Silane, tris(2-chloroethoxy)-" "EPA_DSSTox" "ClCCO[SiH](OCCCl)OCCCl" "?" "InChI=1S/C6H13Cl3O3Si/c7-1-4-10-13(11-5-2-8)12-6-3-9/h13H,1-6H2" "GSDMVIWNWCWYFB-UHFFFAOYSA-N" FALSE FALSE 190 2 3 "10138-87-1" NA NA "Public_CrossChecked" "CCCCC(CC)OCCOCCO" "?" "InChI=1S/C11H24O3/c1-3-5-6-11(4-2)14-10-9-13-8-7-12/h11-12H,3-10H2,1-2H3" "KBAWNJHIFOTMPH-UHFFFAOYSA-N" FALSE TRUE 2940 3 5 "1014-69-3" "DTXSID6041842" "Desmetryn" "EPA_DSSTox" "CNC1=NC(=NC(NC(C)C)=N1)SC" "?" "InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)" "HCRWJJJUKUVORR-UHFFFAOYSA-N" FALSE FALSE 1390 3 4 "1014-70-6" "DTXSID8037596" "Simetryn" "EPA_DSSTox" "CSC1N=C(NCC)N=C(NCC)N=1" "?" "InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" "MGLWZSOBALDPEK-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "1014-98-8" "DTXSID60143907" "Isocyanic acid, p-xylylene ester" "EPA_DSSTox" "O=C=NCC1C=CC(CN=C=O)=CC=1" "?" "InChI=1S/C10H8N2O2/c13-7-11-5-9-1-2-10(4-3-9)6-12-8-14/h1-4H,5-6H2" "OHLKMGYGBHFODF-UHFFFAOYSA-N" FALSE TRUE 4500 3 5 "10140-75-7" NA NA "Public_CrossChecked" "CC(=O)OC(OC(C)=O)C(Cl)CCl" "?" "InChI=1S/C7H10Cl2O4/c1-4(10)12-7(6(9)3-8)13-5(2)11/h6-7H,3H2,1-2H3" "MYDZFJITMAYGKQ-UHFFFAOYSA-N" FALSE FALSE 320 2 4 "10140-89-3" NA NA "Public_CrossChecked" "O=CC(Cl)CCl" "?" "InChI=1S/C3H4Cl2O/c4-1-3(5)2-6/h2-3H,1H2" "IZRKUJREXIKAQM-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "10140-90-6" NA NA "Public_CrossChecked" "CC1CC(C)OP(=O)(Cl)O1" "?" "InChI=1S/C5H10ClO3P/c1-4-3-5(2)9-10(6,7)8-4/h4-5H,3H2,1-2H3" "SCSGSYNJAFAKKV-UHFFFAOYSA-N" FALSE FALSE 380 2 4 "10140-93-9" NA NA "Public_CrossChecked" "CCC1COP(=O)(Cl)OC1CCC" "?" "InChI=1S/C8H16ClO3P/c1-3-5-8-7(4-2)6-11-13(9,10)12-8/h7-8H,3-6H2,1-2H3" "UDNWWDKGKIGFKO-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "10140-99-5" NA NA "Public_CrossChecked" "CCOCC(Cl)C(OCC)OCC" "?" "InChI=1S/C9H19ClO3/c1-4-11-7-8(10)9(12-5-2)13-6-3/h8-9H,4-7H2,1-3H3" "WEGSOVKZMZPKLO-UHFFFAOYSA-N" FALSE FALSE 1320 3 4 "10141-07-8" NA NA "Public_CrossChecked" "CC=CC(OC(=O)C=CC)OC(=O)C=CC" "?" "InChI=1S/C12H16O4/c1-4-7-10(13)15-12(9-6-3)16-11(14)8-5-2/h4-9,12H,1-3H3" "BADIPRCUJPQNIE-UHFFFAOYSA-N" FALSE TRUE 2590 3 5 "10141-15-8" NA NA "Public_CrossChecked" "CC(CC(C)(C)O)OCCC#N" "?" "InChI=1S/C9H17NO2/c1-8(7-9(2,3)11)12-6-4-5-10/h8,11H,4,6-7H2,1-3H3" "MYZYATBOEKPPPB-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "10141-19-2" NA NA "Public_CrossChecked" "CC(C)CC(C)CCCC(C)COC=C" "?" "InChI=1S/C14H28O/c1-6-15-11-14(5)9-7-8-13(4)10-12(2)3/h6,12-14H,1,7-11H2,2-5H3" "SSOZLSNWPFIHKP-UHFFFAOYSA-N" FALSE FALSE 1220 3 4 "10143-60-9" "DTXSID5042035" "Bis(2-ethylhexyl) ether" "EPA_DSSTox" "CCCCC(COCC(CCCC)CC)CC" "?" "InChI=1S/C16H34O/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3" "YHCCCMIWRBJYHG-UHFFFAOYSA-N" FALSE TRUE 34000 4 5 "10143-67-6" "DTXSID50143931" "Acetaldehyde, bis(2-methoxyethyl) acetal" "EPA_DSSTox" "CC(OCCOC)OCCOC" "?" "InChI=1S/C8H18O4/c1-8(11-6-4-9-2)12-7-5-10-3/h8H,4-7H2,1-3H3" "QAFHKXJNUMPEMF-UHFFFAOYSA-N" FALSE TRUE 3260 3 5 "101463-69-8" "DTXSID1041978" "Flufenoxuron" "EPA_DSSTox" "O=C(NC1C=CC(=CC=1F)OC1C=CC(=CC=1Cl)C(F)(F)F)NC(=O)C1C(F)=CC=CC=1F" "?" "InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)" "RYLHNOVXKPXDIP-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "101477-54-7" "DTXSID1046427" "Lomerizine dihydrochloride" "EPA_DSSTox" "COC1=C(OC)C(CN2CCN(CC2)C(C2C=CC(F)=CC=2)C2C=CC(F)=CC=2)=CC=C1OC" "Cl.Cl" "InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3" "JQSAYKKFZOSZGJ-UHFFFAOYSA-N" FALSE FALSE 307 2 4 "101526-62-9" "DTXSID6049016" "Sematilide monohydrochloride" "EPA_DSSTox" "CS(=O)(=O)NC1C=CC(=CC=1)C(=O)NCCN(CC)CC" "Cl" "InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18)" "KHYPYQZQJSBPIX-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "101530-10-3" "DTXSID6046428" "Lanoconazole" "EPA_DSSTox" "N#CC(=C1SCC(S1)C1C=CC=CC=1Cl)N1C=CN=C1" "?" "InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2" "ZRTQSJFIDWNVJW-UHFFFAOYSA-N" FALSE FALSE 652 3 4 "1016-46-2" "DTXSID70144041" "Carbamic acid, dimethyl-, benzo(b)thien-4-yl ester" "EPA_DSSTox" "CN(C)C(=O)OC1=CC=CC2SC=CC=21" "?" "InChI=1S/C11H11NO2S/c1-12(2)11(13)14-9-4-3-5-10-8(9)6-7-15-10/h3-7H,1-2H3" "NUELYOQGOJBUHL-UHFFFAOYSA-N" TRUE FALSE 34 1 2 "101670-73-9" NA NA "Public_CrossChecked" "ClCC[N+]1(CCCl)CCCO1" "[I-]" "InChI=1S/C7H14Cl2NO/c8-2-5-10(6-3-9)4-1-7-11-10/h1-7H2/q+1" "PKFHCHMEKXBANJ-UHFFFAOYSA-N" TRUE FALSE 7.5 1 2 "101670-74-0" NA NA "Public_CrossChecked" "C[N+]1(CCCl)CCCO1" "[I-]" "InChI=1S/C6H13ClNO/c1-8(5-3-7)4-2-6-9-8/h2-6H2,1H3/q+1" "RCIREBHCXAIKEN-UHFFFAOYSA-N" TRUE FALSE 3 1 1 "101708-01-4" "DTXSID00144135" "1H-Pyrazole-3-carboxamide, 5-methyl-N-(2-(trifluoromethyl)phenyl)-" "EPA_DSSTox" "CC1=CC(=NN1)C(=O)NC1C=CC=CC=1C(F)(F)F" "?" "InChI=1S/C12H10F3N3O/c1-7-6-10(18-17-7)11(19)16-9-5-3-2-4-8(9)12(13,14)15/h2-6H,1H3,(H,16,19)(H,17,18)" "PBFXDKVIRLUZCT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "101708-02-5" "DTXSID60144136" "1H-Pyrazolecarboxamide, 5-methyl-N-(3-(trifluoromethyl)phenyl)-" "EPA_DSSTox" "CC1=CC(=NN1)C(=O)NC1C=C(C=CC=1)C(F)(F)F" "?" "InChI=1S/C12H10F3N3O/c1-7-5-10(18-17-7)11(19)16-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,19)(H,17,18)" "SWDFBDLKPDPYMY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "101708-05-8" "DTXSID80144138" "5-Pyrazolecarboxamide, N-(2,3-dimethylphenyl)-5-methyl-" "EPA_DSSTox" "CC1=CC(=NN1)C(=O)NC1C=CC=C(C)C=1C" "?" "InChI=1S/C13H15N3O/c1-8-5-4-6-11(10(8)3)14-13(17)12-7-9(2)15-16-12/h4-7H,1-3H3,(H,14,17)(H,15,16)" "USSCDEBZNIYAFY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "10171-78-5" NA NA "Public_CrossChecked" "CC(N)CNCCCO" "?" "InChI=1S/C6H16N2O/c1-6(7)5-8-3-2-4-9/h6,8-9H,2-5,7H2,1H3" "PKPINSQODSMJFH-UHFFFAOYSA-N" FALSE TRUE 5660 4 5 "10175-31-2" NA NA "Public_CrossChecked" "CN(C)CC1C=CC=CC=1Cl" "?" "InChI=1S/C9H12ClN/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7H2,1-2H3" "MZKKJAOOPDDXQQ-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "10176-39-3" "DTXSID80144173" "Gitoformate" "EPA_DSSTox" "CC(=O)OC1CC(OC(C)C1OC=O)OC1C(CC(OC1C)OC1C(CC(OC2CC3CCC4C(CCC5(C)C(C(CC54O)OC=O)C4COC(=O)C=4)C3(C)CC2)OC1C)OC=O)OC=O" "?" "InChI=1S/C47H66O19/c1-24-42(59-23-51)35(63-27(4)52)17-40(60-24)66-44-26(3)62-39(16-34(44)57-21-49)65-43-25(2)61-38(15-33(43)56-20-48)64-30-9-11-45(5)29(14-30)7-8-32-31(45)10-12-46(6)41(28-13-37(53)55-19-28)36(58-22-50)18-47(32,46)54/h13,20-26,29-36,38-44,54H,7-12,14-19H2,1-6H3" "ATFNYUIQOXEFIY-UHFFFAOYSA-N" TRUE FALSE 39.01 1 2 "1018-71-9" "DTXSID9046867" "Pyrrolnitrin" "EPA_DSSTox" "[O-][N+](=O)C1=C(C=CC=C1Cl)C1=CNC=C1Cl" "?" "InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H" "QJBZDBLBQWFTPZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "101827-46-7" "DTXSID2048589" "Butenafine hydrochloride" "EPA_DSSTox" "CN(CC1=CC=CC2C=CC=CC1=2)CC1C=CC(=CC=1)C(C)(C)C" "Cl" "InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3" "ABJKWBDEJIDSJZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "101893-08-7" "DTXSID40144316" "Morpholine, 4-(2-(5-bromo-2-pentyloxybenzyloxy)ethyl)-" "EPA_DSSTox" "CCCCCOC1C=CC(Br)=CC=1COCCN1CCOCC1" "?" "InChI=1S/C18H28BrNO3/c1-2-3-4-10-23-18-6-5-17(19)14-16(18)15-22-13-9-20-7-11-21-12-8-20/h5-6,14H,2-4,7-13,15H2,1H3" "DVJPPCNBAWWWKJ-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "10193-95-0" "DTXSID8064987" "Acetic acid, mercapto-, 1,4-butanediyl ester" "EPA_DSSTox" "O=C(CS)OCCCCOC(=O)CS" "?" "InChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2" "IPNDIMIIGZSERC-UHFFFAOYSA-N" FALSE FALSE 405 2 4 "101952-85-6" NA NA "Public_CrossChecked" "CCN(CCC1=NC(=NO1)C1C=CC=CC1=O)CC" "C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "InChI=1S/C14H19N3O2/c1-3-17(4-2)10-9-13-15-14(16-19-13)11-7-5-6-8-12(11)18/h5-8,11H,3-4,9-10H2,1-2H3" "MGKRTWXKZHCEKP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "101952-86-7" "DTXSID80144431" "Hexestrol diphosphate sodium" "EPA_DSSTox" "CCC(C(CC)C1C=CC(=CC=1)OP(O)(O)=O)C1C=CC(=CC=1)OP(O)(O)=O" "[Na+]" "InChI=1S/C18H24O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)" "JBDIWCWZUDNWTL-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "102-01-2" "DTXSID0024397" "Acetoacetanilide" "EPA_DSSTox" "CC(=O)CC(=O)NC1C=CC=CC=1" "?" "InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)" "DYRDKSSFIWVSNM-UHFFFAOYSA-N" FALSE TRUE 2450 3 5 "102-06-7" "DTXSID3025178" "1,3-Diphenylguanidine" "EPA_DSSTox" "C1=CC=CC=C1NC(=N)NC1C=CC=CC=1" "?" "InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)" "OWRCNXZUPFZXOS-UHFFFAOYSA-N" FALSE FALSE 107 2 3 "102-09-0" "DTXSID3020540" "Diphenylcarbonate" "EPA_DSSTox" "O=C(OC1C=CC=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" "ROORDVPLFPIABK-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "102-13-6" "DTXSID6051512" "Isobutyl phenylacetate" "EPA_DSSTox" "CC(C)COC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" "RJASFPFZACBKBE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "102-17-0" "DTXSID5059246" "Benzeneacetic acid, (4-methoxyphenyl)methyl ester" "EPA_DSSTox" "COC1C=CC(COC(=O)CC2C=CC=CC=2)=CC=1" "?" "InChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3" "VCYWCSZLXMMLLE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "102-20-5" "DTXSID0044494" "2-Phenylethyl phenylacetate" "EPA_DSSTox" "O=C(CC1C=CC=CC=1)OCCC1C=CC=CC=1" "?" "InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2" "ZOZIRNMDEZKZHM-UHFFFAOYSA-N" FALSE TRUE 15000 4 5 "102-22-7" "DTXSID1051513" "(1E)-2,6-Dimethylhepta-1,5-dien-1-yl phenylacetate" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3" "UXAIJXIHZDZMSK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "102-24-9" "DTXSID6051514" "Trimethoxycyclotriboroxane" "EPA_DSSTox" "COB1OB(OB(O1)OC)OC" "?" "InChI=1S/C3H9B3O6/c1-7-4-10-5(8-2)12-6(9-3)11-4/h1-3H3" "ZFMOJHVRFMOIGF-UHFFFAOYSA-N" FALSE TRUE 5160 4 5 "102-27-2" "DTXSID4021848" "N-Ethyl-3-methylaniline" "EPA_DSSTox" "CC1C=C(C=CC=1)NCC" "?" "InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3" "GUYMMHOQXYZMJQ-UHFFFAOYSA-N" FALSE FALSE 580 3 4 "102-30-7" "DTXSID9042091" "Lauryldimethyldichlorobenzylammonium chloride" "EPA_DSSTox" "CCCCCCCCCCCC[N+](C)(C)CC1=CC(Cl)=C(Cl)C=C1" "[Cl-]" "InChI=1S/C21H36Cl2N/c1-4-5-6-7-8-9-10-11-12-13-16-24(2,3)18-19-14-15-20(22)21(23)17-19/h14-15,17H,4-13,16,18H2,1-3H3/q+1" "RZTDURBNLDNTQU-UHFFFAOYSA-N" FALSE FALSE 730 3 4 "102-71-6" "DTXSID9021392" "Triethanolamine" "EPA_DSSTox" "OCCN(CCO)CCO" "?" "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2" "GSEJCLTVZPLZKY-UHFFFAOYSA-N" FALSE TRUE 5530 4 5 "102-81-8" "DTXSID2024953" "2-(Dibutylamino)ethanol" "EPA_DSSTox" "CCCCN(CCO)CCCC" "?" "InChI=1S/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3" "IWSZDQRGNFLMJS-UHFFFAOYSA-N" FALSE FALSE 1070 3 4 "102-83-0" "DTXSID8059261" "1,3-Propanediamine, N,N-dibutyl-" "EPA_DSSTox" "CCCCN(CCCN)CCCC" "?" "InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3" "KYCGURZGBKFEQB-UHFFFAOYSA-N" FALSE FALSE 820 3 4 "102-84-1" "DTXSID3059262" "Phosphorous acid, tri-2-propenyl ester" "EPA_DSSTox" "C=CCOP(OCC=C)OCC=C" "?" "InChI=1S/C9H15O3P/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-6H,1-3,7-9H2" "KJWHEZXBZQXVSA-UHFFFAOYSA-N" FALSE FALSE 178 2 3 "102-85-2" "DTXSID7051474" "Tributyl phosphite" "EPA_DSSTox" "CCCCOP(OCCCC)OCCCC" "?" "InChI=1S/C12H27O3P/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3" "XTTGYFREQJCEML-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "1020-35-5" NA NA "Public_CrossChecked" "CC1C=CC(=CC=1C(C)CC)OC(=O)NC" "?" "InChI=1S/C13H19NO2/c1-5-9(2)12-8-11(7-6-10(12)3)16-13(15)14-4/h6-9H,5H2,1-4H3,(H,14,15)" "XKYLVMVPFHKXRJ-UHFFFAOYSA-N" TRUE FALSE 35 1 2 "102071-30-7" NA NA "Public_CrossChecked" "OC(C1CCCCN1)(C1C=CC=CC=1)C1C=CC(Cl)=CC=1" "Cl" "InChI=1S/C18H20ClNO/c19-16-11-9-15(10-12-16)18(21,14-6-2-1-3-7-14)17-8-4-5-13-20-17/h1-3,6-7,9-12,17,20-21H,4-5,8,13H2" "XMOLPHXJRQYPQY-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "1021-19-8" NA NA "Public_CrossChecked" "OC1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" "?" "InChI=1S/C9H6Cl6O2/c10-4-5(11)8(13)3-2(1-17-6(3)16)7(4,12)9(8,14)15/h2-3,6,16H,1H2" "OHANHNSPGZXJBU-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "10213-74-8" "DTXSID20144677" "Propionic acid, 3-(2-ethylbutoxy)-" "EPA_DSSTox" "CCC(COCCC(O)=O)CC" "?" "InChI=1S/C9H18O3/c1-3-8(4-2)7-12-6-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)" "ZLPVZWUOBAHGNY-UHFFFAOYSA-N" FALSE TRUE 3730 3 5 "10213-75-9" "DTXSID6025303" "3-((2-Ethylhexyl)oxy)propionitrile" "EPA_DSSTox" "CCCCC(COCCC#N)CC" "?" "InChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3" "HXBFULVLSKAGSQ-UHFFFAOYSA-N" FALSE TRUE 4920 3 5 "102207-73-8" "DTXSID20144793" "Pyrimidine, 2-amino-4-(2-dibutylaminoethoxy)-" "EPA_DSSTox" "CCCCN(CCOC1C=CN=C(N)N=1)CCCC" "?" "InChI=1S/C14H26N4O/c1-3-5-9-18(10-6-4-2)11-12-19-13-7-8-16-14(15)17-13/h7-8H,3-6,9-12H2,1-2H3,(H2,15,16,17)" "QOKOFSWPBFMPCP-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "102207-77-2" "DTXSID00144796" "Pyrimidine, 2-amino-4-(2-dimethylaminoethoxy)-" "EPA_DSSTox" "CN(C)CCOC1C=CN=C(N)N=1" "?" "InChI=1S/C8H14N4O/c1-12(2)5-6-13-7-3-4-10-8(9)11-7/h3-4H,5-6H2,1-2H3,(H2,9,10,11)" "DJPLUEGVLBIDTL-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "102251-91-2" "DTXSID60144833" "SC 42867" "EPA_DSSTox" "CCS(=O)(=O)CCC(=O)NNC(=O)N1CC2C=CC=CC=2OC2C=CC(Cl)=CC1=2" "?" "InChI=1S/C19H20ClN3O5S/c1-2-29(26,27)10-9-18(24)21-22-19(25)23-12-13-5-3-4-6-16(13)28-17-8-7-14(20)11-15(17)23/h3-8,11H,2,9-10,12H2,1H3,(H,21,24)(H,22,25)" "MKWZNWIFSJUXCI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "102268-15-5" "DTXSID8029072" "5-Ethyl-2,3-pyridinedicarboxylic acid" "EPA_DSSTox" "CCC1=CC(=C(N=C1)C(O)=O)C(O)=O" "?" "InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)" "MTAVBTGOXNGCJR-UHFFFAOYSA-N" FALSE TRUE 3353 3 5 "10232-91-4" "DTXSID10144904" "Propionitrile, 3-(2-ethylbutoxy)-" "EPA_DSSTox" "CCC(COCCC#N)CC" "?" "InChI=1S/C9H17NO/c1-3-9(4-2)8-11-7-5-6-10/h9H,3-5,7-8H2,1-2H3" "HHTFLOIAOFXJDD-UHFFFAOYSA-N" FALSE TRUE 2460 3 5 "10232-92-5" NA NA "Public_CrossChecked" "CC(C)(CO)C(O)C#N" "?" "InChI=1S/C6H11NO2/c1-6(2,4-8)5(9)3-7/h5,8-9H,4H2,1-2H3" "YRISILVEKHMLPL-UHFFFAOYSA-N" FALSE FALSE 310 2 4 "10232-93-6" NA NA "Public_CrossChecked" "COCCOC(=O)C=CC(=O)OCCOC" "?" "InChI=1S/C10H16O6/c1-13-5-7-15-9(11)3-4-10(12)16-8-6-14-2/h3-4H,5-8H2,1-2H3" "INJVHPRSHKTTBD-UHFFFAOYSA-N" FALSE TRUE 3340 3 5 "102324-40-3" NA NA "Public_CrossChecked" "COC1C=C(C=C(OC)C=1OC)NC(=O)OCCCN1CCN(CC1)C1C=CC=CC=1" "C(=C/C(=O)O)/C(=O)O" "InChI=1S/C23H31N3O5/c1-28-20-16-18(17-21(29-2)22(20)30-3)24-23(27)31-15-7-10-25-11-13-26(14-12-25)19-8-5-4-6-9-19/h4-6,8-9,16-17H,7,10-15H2,1-3H3,(H,24,27)" "DMACUBIFOZOBFQ-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "10235-09-3" "DTXSID00144933" "O,O,O-Tris(2-chloroethyl) phosphorothioate" "EPA_DSSTox" "S=P(OCCCl)(OCCCl)OCCCl" "?" "InChI=1S/C6H12Cl3O3PS/c7-1-4-10-13(14,11-5-2-8)12-6-3-9/h1-6H2" "UDNXMNHGQDZEIC-UHFFFAOYSA-N" FALSE FALSE 820 3 4 "102366-79-0" "DTXSID10144944" "Adenine, 7,8-dihydro-N-benzyl-" "EPA_DSSTox" "C(NC1N=CN=C2NCNC2=1)C1C=CC=CC=1" "?" "InChI=1S/C12H13N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,8,14H,6-7H2,(H2,13,15,16,17)" "VCFTZBXEGUKNCA-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "10238-21-8" "DTXSID0037237" "Glybenclamide" "EPA_DSSTox" "COC1C=CC(Cl)=CC=1C(=O)NCCC1C=CC(=CC=1)S(=O)(=O)NC(=O)NC1CCCCC1" "?" "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" "ZNNLBTZKUZBEKO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "102394-31-0" "DTXSID0045674" "AF-DX 116" "EPA_DSSTox" "CCN(CC1CCCCN1CC(=O)N1C2N=CC=CC=2NC(=O)C2C=CC=CC1=2)CC" "?" "InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)" "UBRKDAVQCKZSPO-UHFFFAOYSA-N" FALSE FALSE 1533 3 4 "1024-57-3" "DTXSID1024126" "Heptachlor epoxide" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H" "ZXFXBSWRVIQKOD-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "102410-20-8" "DTXSID50145051" "Glycine, N,N-dimethyl-, ((6-chloroimidazo(2,1-b)thiazol-5-yl)methylene)hydrazide" "EPA_DSSTox" "CN(C)CC(=O)NN=CC1=C(Cl)N=C2SC=CN12" "?" "InChI=1S/C10H12ClN5OS/c1-15(2)6-8(17)14-12-5-7-9(11)13-10-16(7)3-4-18-10/h3-5H,6H2,1-2H3,(H,14,17)" "BPQPFSSGIFMVBP-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "102410-37-7" "DTXSID70145053" "Glycine, N,N-dimethyl-, ((2,3-dihydro-6-methylimidazo(2,1-b)thiazol-5-yl)methylene)hydrazide" "EPA_DSSTox" "CN(C)CC(=O)NN=CC1=C(C)N=C2SCCN21" "?" "InChI=1S/C11H17N5OS/c1-8-9(16-4-5-18-11(16)13-8)6-12-14-10(17)7-15(2)3/h6H,4-5,7H2,1-3H3,(H,14,17)" "TWDLXBUGHULYLQ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "102410-39-9" NA NA "Public_CrossChecked" "CN(C)CC(=O)N=NCC1=C(N=C2SCCN12)C1=CC=C(C)C=C1" "?" "InChI=1S/C17H21N5OS/c1-12-4-6-13(7-5-12)16-14(22-8-9-24-17(22)19-16)10-18-20-15(23)11-21(2)3/h4-7H,8-11H2,1-3H3" "DFTWJVCRGOTWPK-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "102410-40-2" "DTXSID30145054" "Glycine, N,N-dimethyl-, ((2,3-dihydro-6-chloroimidazo(2,1-b)thiazol-5-yl)methylene)hydrazide" "EPA_DSSTox" "CN(C)CC(=O)NN=CC1=C(Cl)N=C2SCCN21" "?" "InChI=1S/C10H14ClN5OS/c1-15(2)6-8(17)14-12-5-7-9(11)13-10-16(7)3-4-18-10/h5H,3-4,6H2,1-2H3,(H,14,17)" "HMCAFWIYOHOSSX-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1025-15-6" "DTXSID0026175" "Triallyl isocyanurate" "EPA_DSSTox" "C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O" "?" "InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2" "KOMNUTZXSVSERR-UHFFFAOYSA-N" FALSE FALSE 707 3 4 "102518-79-6" "DTXSID8046038" "Huperzine A" "EPA_DSSTox" "CC1CC2(N)C(=CC)C(CC3NC(=O)C=CC2=3)C=1" "?" "InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)" "ZRJBHWIHUMBLCN-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "10254-57-6" "DTXSID5029718" "Methylene dibutyldithiocarbamate" "EPA_DSSTox" "CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC" "?" "InChI=1S/C19H38N2S4/c1-5-9-13-20(14-10-6-2)18(22)24-17-25-19(23)21(15-11-7-3)16-12-8-4/h5-17H2,1-4H3" "LMODBLQHQHXPEI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "102579-43-1" NA NA "Public_CrossChecked" "CCCNC(=O)C(CC1C=CC(=CC=1)OCCN(CC)CC)NC(=O)C1C=CC=CC=1" "?" "InChI=1S/C25H35N3O3/c1-4-16-26-25(30)23(27-24(29)21-10-8-7-9-11-21)19-20-12-14-22(15-13-20)31-18-17-28(5-2)6-3/h7-15,23H,4-6,16-19H2,1-3H3,(H,26,30)(H,27,29)" "MYSYSIHJFCVQGR-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "102601-34-3" "DTXSID20648387" "Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate" "EPA_DSSTox" "OC(CNC1CCCCC1)CS(O)(=O)=O" "[Na+]" "InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)" "INEWUCPYEUEQTN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "10262-69-8" "DTXSID7045029" "Maprotiline" "EPA_DSSTox" "CNCCCC12CCC(C3C=CC=CC1=3)C1C=CC=CC2=1" "?" "InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3" "QSLMDECMDJKHMQ-UHFFFAOYSA-N" FALSE FALSE 760 3 4 "10265-92-6" "DTXSID6024177" "Methamidophos" "EPA_DSSTox" "COP(N)(=O)SC" "?" "InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)" "NNKVPIKMPCQWCG-UHFFFAOYSA-N" TRUE FALSE 9.25 1 2 "10265-93-7" NA NA "Public_CrossChecked" "CCOP(N)(=O)SC" "?" "InChI=1S/C3H10NO2PS/c1-3-6-7(4,5)8-2/h3H2,1-2H3,(H2,4,5)" "MINHJPWDPAMUSK-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "102676-31-3" "DTXSID4020618" "Fadrozole hydrochloride" "EPA_DSSTox" "N#CC1C=CC(=CC=1)C1CCCC2=CN=CN21" "Cl" "InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2" "CLPFFLWZZBQMAO-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "10268-78-7" "DTXSID10145451" "Acetamide, N,N'-m-phenylenebis- (6CI,7CI,8CI)" "EPA_DSSTox" "CC(=O)NC1=CC(=CC=C1)NC(C)=O" "?" "InChI=1S/C10H12N2O2/c1-7(13)11-9-4-3-5-10(6-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)" "UQVKNKXDSWRQJE-UHFFFAOYSA-N" FALSE TRUE 10700 4 5 "10291-28-8" "DTXSID4065024" "2,5-Di-p-toluidinoterephthalic acid" "EPA_DSSTox" "CC1C=CC(=CC=1)NC1=CC(=C(C=C1C(O)=O)NC1C=CC(C)=CC=1)C(O)=O" "?" "InChI=1S/C22H20N2O4/c1-13-3-7-15(8-4-13)23-19-11-18(22(27)28)20(12-17(19)21(25)26)24-16-9-5-14(2)6-10-16/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)" "FVLUGNOOEZYDNV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "102938-79-4" NA NA "Public_CrossChecked" "BrC12CC3CC(C1)CC(C2)C3" "?" "InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2" "VQHPRVYDKRESCL-UHFFFAOYSA-N" FALSE TRUE 8474 4 5 "103-05-9" "DTXSID3021851" "2-Methyl-4-phenylbutan-2-ol" "EPA_DSSTox" "CC(C)(O)CCC1C=CC=CC=1" "?" "InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3" "YXVSKJDFNJFXAJ-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "103-07-1" "DTXSID6051518" "1,1-Dimethyl-3-phenylpropyl acetate" "EPA_DSSTox" "CC(=O)OC(C)(C)CCC1C=CC=CC=1" "?" "InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3" "ZXFNOEJFYLQUSB-UHFFFAOYSA-N" FALSE TRUE 4850 3 5 "103-09-3" "DTXSID8026694" "2-Ethylhexyl acetate" "EPA_DSSTox" "CCCCC(COC(C)=O)CC" "?" "InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3" "WOYWLLHHWAMFCB-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "103-11-7" "DTXSID9025297" "2-Ethylhexyl acrylate" "EPA_DSSTox" "CCCCC(COC(=O)C=C)CC" "?" "InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3" "GOXQRTZXKQZDDN-UHFFFAOYSA-N" FALSE TRUE 4435 3 5 "103-16-2" "DTXSID2020717" "4-(Benzyloxyl)phenol" "EPA_DSSTox" "OC1=CC=C(C=C1)OCC1C=CC=CC=1" "?" "InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2" "VYQNWZOUAUKGHI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "103-23-1" "DTXSID0020606" "Di(2-ethylhexyl) adipate" "EPA_DSSTox" "CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3" "SAOKZLXYCUGLFA-UHFFFAOYSA-N" FALSE TRUE 7350 4 5 "103-24-2" "DTXSID3026697" "Bis(2-ethylhexyl) nonanedioate" "EPA_DSSTox" "CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3" "ZDWGXBPVPXVXMQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "103-28-6" "DTXSID6047602" "Benzyl 2-methylpropanoate" "EPA_DSSTox" "CC(C)C(=O)OCC1C=CC=CC=1" "?" "InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" "UIKJRDSCEYGECG-UHFFFAOYSA-N" FALSE TRUE 2850 3 5 "103-29-7" "DTXSID8041668" "Bibenzyl" "EPA_DSSTox" "C(CC1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2" "QWUWMCYKGHVNAV-UHFFFAOYSA-N" FALSE TRUE 4518 3 5 "103-33-3" "DTXSID8020123" "Azobenzene" "EPA_DSSTox" "C1=CC=CC=C1N=NC1C=CC=CC=1" "?" "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H" "DMLAVOWQYNRWNQ-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "103-34-4" "DTXSID8026698" "4,4'-Dithiodimorpholine" "EPA_DSSTox" "C1COCCN1SSN1CCOCC1" "?" "InChI=1S/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2" "HLBZWYXLQJQBKU-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "103-36-6" "DTXSID9022520" "Ethyl cinnamate" "EPA_DSSTox" "CCOC(=O)C=CC1C=CC=CC=1" "?" "InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3" "KBEBGUQPQBELIU-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "103-37-7" "DTXSID7047510" "Benzyl butyrate" "EPA_DSSTox" "CCCC(=O)OCC1C=CC=CC=1" "?" "InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3" "VONGZNXBKCOUHB-UHFFFAOYSA-N" FALSE TRUE 2330 3 5 "103-38-8" "DTXSID1047603" "Benzyl 3-methylbutanoate" "EPA_DSSTox" "CC(C)CC(=O)OCC1C=CC=CC=1" "?" "InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" "HVJKZICIMIWFCP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "103-41-3" "DTXSID3041663" "Benzyl cinnamate" "EPA_DSSTox" "O=C(C=CC1C=CC=CC=1)OCC1C=CC=CC=1" "?" "InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2" "NGHOLYJTSCBCGC-UHFFFAOYSA-N" FALSE TRUE 5380 4 5 "103-44-6" "DTXSID20870444" "1-Ethenoxy-2-ethylhexane" "EPA_DSSTox" "CCCCC(COC=C)CC" "?" "InChI=1S/C10H20O/c1-4-7-8-10(5-2)9-11-6-3/h6,10H,3-5,7-9H2,1-2H3" "DSSAWHFZNWVJEC-UHFFFAOYSA-N" FALSE FALSE 1350 3 4 "103-45-7" "DTXSID7044506" "2-Phenylethyl acetate" "EPA_DSSTox" "CC(=O)OCCC1C=CC=CC=1" "?" "InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3" "MDHYEMXUFSJLGV-UHFFFAOYSA-N" FALSE TRUE 3670 3 5 "103-48-0" "DTXSID7044764" "2-Phenylethyl 2-methylpropanoate" "EPA_DSSTox" "CC(C)C(=O)OCCC1C=CC=CC=1" "?" "InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" "JDQVBGQWADMTAM-UHFFFAOYSA-N" FALSE TRUE 5200 4 5 "103-50-4" "DTXSID5025819" "Dibenzyl ether" "EPA_DSSTox" "C(OCC1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2" "MHDVGSVTJDSBDK-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "103-53-7" "DTXSID1047605" "2-Phenylethyl 3-phenylprop-2-enoate" "EPA_DSSTox" "O=C(C=CC1C=CC=CC=1)OCCC1C=CC=CC=1" "?" "InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2" "MJQVZIANGRDJBT-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "103-54-8" "DTXSID2044765" "3-Phenylprop-2-en-1-yl acetate" "EPA_DSSTox" "CC(=O)OCC=CC1C=CC=CC=1" "?" "InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3" "WJSDHUCWMSHDCR-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "103-56-0" "DTXSID1047607" "3-Phenylprop-2-en-1-yl propanoate" "EPA_DSSTox" "CCC(=O)OCC=CC1C=CC=CC=1" "?" "InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3" "KGDJMNKPBUNHGY-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "103-59-3" "DTXSID6047608" "3-Phenylprop-2-en-1-yl 2-methylpropanoate" "EPA_DSSTox" "CC(C)C(=O)OCC=CC1C=CC=CC=1" "?" "InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3" "KLKQSZIWHVEARN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "103-60-6" "DTXSID7042279" "Phenoxyethyl isobutyrate" "EPA_DSSTox" "CC(C)C(=O)OCCOC1C=CC=CC=1" "?" "InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3" "MJTPMXWJHPOWGH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "103-63-9" "DTXSID1033876" "Phenethyl bromide" "EPA_DSSTox" "BrCCC1C=CC=CC=1" "?" "InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2" "WMPPDTMATNBGJN-UHFFFAOYSA-N" FALSE FALSE 811 3 4 "103-64-0" NA NA "Public_CrossChecked" "BrC=CC1C=CC=CC=1" "?" "InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H" "YMOONIIMQBGTDU-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "103-65-1" "DTXSID3042219" "Propylbenzene" "EPA_DSSTox" "CCCC1C=CC=CC=1" "?" "InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3" "ODLMAHJVESYWTB-UHFFFAOYSA-N" FALSE TRUE 6040 4 5 "103-71-9" "DTXSID5051521" "Phenyl isocyanate" "EPA_DSSTox" "O=C=NC1C=CC=CC=1" "?" "InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H" "DGTNSSLYPYDJGL-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "103-74-2" "DTXSID2044767" "2-(Pyridin-2-yl)ethanol" "EPA_DSSTox" "OCCC1C=CC=CN=1" "?" "InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2" "BXGYBSJAZFGIPX-UHFFFAOYSA-N" FALSE TRUE 3842 3 5 "103-75-3" "DTXSID40883293" "2H-Pyran, 2-ethoxy-3,4-dihydro-" "EPA_DSSTox" "CCOC1CCC=CO1" "?" "InChI=1S/C7H12O2/c1-2-8-7-5-3-4-6-9-7/h4,6-7H,2-3,5H2,1H3" "VZJFPIXCMVSTID-UHFFFAOYSA-N" FALSE TRUE 6160 4 5 "103-82-2" "DTXSID2021656" "Phenylacetic acid" "EPA_DSSTox" "OC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" "WLJVXDMOQOGPHL-UHFFFAOYSA-N" FALSE TRUE 2250 3 5 "103-83-3" "DTXSID8021854" "N,N-Dimethylbenzylamine" "EPA_DSSTox" "CN(C)CC1C=CC=CC=1" "?" "InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3" "XXBDWLFCJWSEKW-UHFFFAOYSA-N" FALSE FALSE 265 2 3 "103-84-4" "DTXSID2022543" "Acetanilide" "EPA_DSSTox" "CC(=O)NC1C=CC=CC=1" "?" "InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)" "FZERHIULMFGESH-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "103-85-5" "DTXSID9021134" "1-Phenyl-2-thiourea" "EPA_DSSTox" "NC(=S)NC1C=CC=CC=1" "?" "InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)" "FULZLIGZKMKICU-UHFFFAOYSA-N" TRUE FALSE 3 1 1 "103-90-2" "DTXSID2020006" "Acetaminophen" "EPA_DSSTox" "CC(=O)NC1C=CC(O)=CC=1" "?" "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" "RZVAJINKPMORJF-UHFFFAOYSA-N" FALSE FALSE 1944 3 4 "103-95-7" "DTXSID2044769" "2-Methyl-3-[4-(propan-2-yl)phenyl]propanal" "EPA_DSSTox" "CC(C)C1=CC=C(CC(C)C=O)C=C1" "?" "InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3" "ZFNVDHOSLNRHNN-UHFFFAOYSA-N" FALSE TRUE 3810 3 5 "10305-38-1" NA NA "Public_CrossChecked" "CCCCCCOCC(O)CO" "?" "InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3" "MQVMITUCTLYRNV-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "10305-41-6" NA NA "Public_CrossChecked" "OC(COC1CCCCC1)CO" "?" "InChI=1S/C9H18O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h8-11H,1-7H2" "OWTXHZITCDRRTI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "103079-06-7" NA NA "Public_CrossChecked" "CC(O)C1=CCC(CC1O)C(C)(C)O" "?" "InChI=1S/C11H20O3/c1-7(12)9-5-4-8(6-10(9)13)11(2,3)14/h5,7-8,10,12-14H,4,6H2,1-3H3" "WRDVDXRHENMJHL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1031-47-6" "DTXSID2042482" "Triamiphos" "EPA_DSSTox" "CN(C)P(=O)(N1N=C(N=C1N)C1C=CC=CC=1)N(C)C" "?" "InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)" "BABJTMNVJXLAEX-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "10310-32-4" "DTXSID7023697" "Tribenoside" "EPA_DSSTox" "CCOC1OC(C(OCC2=CC=CC=C2)C1O)C(COCC1=CC=CC=C1)OCC1=CC=CC=C1" "?" "InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3" "ULLNJSBQMBKOJH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10310-38-0" "DTXSID20872766" "Ethylenebis[tris(2-cyanoethyl)phosphonium bromide]" "EPA_DSSTox" "N#CCC[P+](CC[P+](CCC#N)(CCC#N)CCC#N)(CCC#N)CCC#N" "[Br-].[Br-]" "InChI=1S/C20H28N6P2/c21-7-1-13-27(14-2-8-22,15-3-9-23)19-20-28(16-4-10-24,17-5-11-25)18-6-12-26/h1-6,13-20H2/q+2" "ZVMPJYOXBKFDPO-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "103112-35-2" "DTXSID6041268" "Fenchlorazole-ethyl" "EPA_DSSTox" "CCOC(=O)C1N=C(N(N=1)C1C=CC(Cl)=CC=1Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3" "GMBRUAIJEFRHFQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10312-19-3" NA NA "Public_CrossChecked" "COP(=S)(OC)SC(CBr)N1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C12H13BrNO4PS2/c1-17-19(20,18-2)21-10(7-13)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3" "OBEHAXQUCIQWHH-UHFFFAOYSA-N" FALSE FALSE 188 2 3 "10312-20-6" NA NA "Public_CrossChecked" "CCOP(=S)(OCC)SC(CBr)N1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C14H17BrNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3" "VHZAYCWPUISZRN-UHFFFAOYSA-N" TRUE FALSE 18 1 2 "10326-41-7" "DTXSID0047030" "D-Lactic acid" "EPA_DSSTox" "CC(O)C(O)=O" "?" "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" "JVTAAEKCZFNVCJ-UHFFFAOYSA-N" FALSE TRUE 3543 3 5 "10329-95-0" NA NA "Public_CrossChecked" "O=C1C(CCC(=O)N1CN1CCOCC1)N1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C18H19N3O5/c22-15-6-5-14(18(25)20(15)11-19-7-9-26-10-8-19)21-16(23)12-3-1-2-4-13(12)17(21)24/h1-4,14H,5-11H2" "IMFASZSXAQHCHV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10329-96-1" "DTXSID80145746" "Morpholino-beta-thalidomide" "EPA_DSSTox" "O=C1CC(CC(=O)N1CN1CCOCC1)N1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C18H19N3O5/c22-15-9-12(10-16(23)20(15)11-19-5-7-26-8-6-19)21-17(24)13-3-1-2-4-14(13)18(21)25/h1-4,12H,5-11H2" "FDOBAWPDCWCNRJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10331-57-4" "DTXSID5023249" "Menichlopholan" "EPA_DSSTox" "[O-][N+](=O)C1=CC(Cl)=CC(C2=CC(Cl)=CC(=C2O)[N+]([O-])=O)=C1O" "?" "InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H" "XULACPAEUUWKFX-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "103335-54-2" NA NA "Public_CrossChecked" "CC12CCC3C(CCC4=NC(=O)CCC43C)C1CCC2C(O)=O" "?" "InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h11-14H,3-10H2,1-2H3,(H,22,23)" "OXSHVARYXXNRKZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "103361-09-7" "DTXSID7032555" "Flumioxazin" "EPA_DSSTox" "C#CCN1C2=CC(=C(F)C=C2OCC1=O)N1C(=O)C2CCCCC=2C1=O" "?" "InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2" "FOUWCSDKDDHKQP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1034-01-1" "DTXSID4040713" "Octyl gallate" "EPA_DSSTox" "CCCCCCCCOC(=O)C1C=C(O)C(O)=C(O)C=1" "?" "InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3" "NRPKURNSADTHLJ-UHFFFAOYSA-N" FALSE FALSE 1960 3 4 "103446-98-6" "DTXSID80145862" "AA 2379" "EPA_DSSTox" "CNC1=C2C(=NN1C(=O)OC)N(CCCC)C(=O)N(CCC)C2=O" "?" "InChI=1S/C15H23N5O4/c1-5-7-9-18-12-10(13(21)19(8-6-2)14(18)22)11(16-3)20(17-12)15(23)24-4/h16H,5-9H2,1-4H3" "AKJPAUXGPOUISG-UHFFFAOYSA-N" FALSE TRUE 2380 3 5 "10347-54-3" "DTXSID2065046" "1,4-Bis(isocyanatomethyl)cyclohexane" "EPA_DSSTox" "O=C=NCC1CCC(CN=C=O)CC1" "?" "InChI=1S/C10H14N2O2/c13-7-11-5-9-1-2-10(4-3-9)6-12-8-14/h9-10H,1-6H2" "ROHUXHMNZLHBSF-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "103628-48-4" "DTXSID60145966" "Sumatriptan succinate" "EPA_DSSTox" "CNS(=O)(=O)CC1C=C2C(=CC=1)NC=C2CCN(C)C" "OC(=O)CCC(O)=O" "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3" "KQKPFRSPSRPDEB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "10389-72-7" "DTXSID90146128" "Clortermine hydrochloride" "EPA_DSSTox" "CC(C)(N)CC1C=CC=CC=1Cl" "Cl" "InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3" "HXCXASJHZQXCKK-UHFFFAOYSA-N" FALSE FALSE 332 2 4 "103890-78-4" "DTXSID1046429" "Lacidipine" "EPA_DSSTox" "CC(C)(C)OC(=O)C=CC1=CC=CC=C1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC" "?" "InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3" "GKQPCPXONLDCMU-UHFFFAOYSA-N" FALSE FALSE 880 3 4 "1039-59-4" "DTXSID40146133" "Phenothiazine, 10-(3-dimethylaminopropyl)-2-methylthio-" "EPA_DSSTox" "CN(C)CCCN1C2C=C(C=CC=2SC2C=CC=CC1=2)SC" "?" "InChI=1S/C18H22N2S2/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3" "VAKQWULGGDTKGR-UHFFFAOYSA-N" FALSE FALSE 1450 3 4 "10397-75-8" "DTXSID7023148" "Iocarmic acid" "EPA_DSSTox" "CNC(=O)C1C(I)=C(NC(=O)CCCCC(=O)NC2C(I)=C(C(I)=C(C=2I)C(=O)NC)C(O)=O)C(I)=C(C=1I)C(O)=O" "?" "InChI=1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)" "SMQYOVYWPWASGU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "104-14-3" "DTXSID7043873" "Octopamine" "EPA_DSSTox" "NCC(O)C1=CC=C(O)C=C1" "?" "InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2" "QHGUCRYDKWKLMG-UHFFFAOYSA-N" FALSE FALSE 1240 3 4 "104-15-4" "DTXSID0026701" "4-Methylbenzenesulfonic acid" "EPA_DSSTox" "CC1=CC=C(C=C1)S(O)(=O)=O" "?" "InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)" "JOXIMZWYDAKGHI-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "104-20-1" "DTXSID5047166" "4-(4-Methoxyphenyl)-2-butanone" "EPA_DSSTox" "CC(=O)CCC1=CC=C(C=C1)OC" "?" "InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3" "PCBSXBYCASFXTM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "104-27-8" "DTXSID4047412" "1-(4-Methoxyphenyl)-1-pentene-3-one" "EPA_DSSTox" "CCC(=O)C=CC1C=CC(=CC=1)OC" "?" "InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3" "SLDQOBRACOQXGE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "104-40-5" "DTXSID5033836" "4-Nonylphenol" "EPA_DSSTox" "CCCCCCCCCC1C=CC(O)=CC=1" "?" "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3" "IGFHQQFPSIBGKE-UHFFFAOYSA-N" FALSE FALSE 1620 3 4 "104-45-0" "DTXSID0042325" "4-Propylanisole" "EPA_DSSTox" "CCCC1=CC=C(C=C1)OC" "?" "InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3" "KBHWKXNXTURZCD-UHFFFAOYSA-N" FALSE TRUE 4400 3 5 "104-46-1" "DTXSID4020086" "Anethole" "EPA_DSSTox" "CC=CC1=CC=C(C=C1)OC" "?" "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3" "RUVINXPYWBROJD-UHFFFAOYSA-N" FALSE TRUE 2090 3 5 "104-50-7" "DTXSID1047609" "4-Octanolide" "EPA_DSSTox" "CCCCC1CCC(=O)O1" "?" "InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3" "IPBFYZQJXZJBFQ-UHFFFAOYSA-N" FALSE TRUE 4400 3 5 "104-53-0" "DTXSID0047610" "3-Phenylpropanal" "EPA_DSSTox" "O=CCCC1C=CC=CC=1" "?" "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2" "YGCZTXZTJXYWCO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "104-54-1" "DTXSID9041491" "3-Phenyl-2-propen-1-ol" "EPA_DSSTox" "OCC=CC1C=CC=CC=1" "?" "InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2" "OOCCDEMITAIZTP-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "104-55-2" "DTXSID1024835" "3-Phenylprop-2-enal" "EPA_DSSTox" "O=CC=CC1C=CC=CC=1" "?" "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H" "KJPRLNWUNMBNBZ-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "104-57-4" "DTXSID5059298" "Formic acid, phenylmethyl ester" "EPA_DSSTox" "O=COCC1C=CC=CC=1" "?" "InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2" "UYWQUFXKFGHYNT-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "104-61-0" "DTXSID0034229" "gamma-Nonanolactone" "EPA_DSSTox" "CCCCCC1CCC(=O)O1" "?" "InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3" "OALYTRUKMRCXNH-UHFFFAOYSA-N" FALSE TRUE 6600 4 5 "104-62-1" "DTXSID2059300" "Formic acid, 2-phenylethyl ester" "EPA_DSSTox" "O=COCCC1C=CC=CC=1" "?" "InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2" "IKDIJXDZEYHZSD-UHFFFAOYSA-N" FALSE TRUE 3220 3 5 "104-64-3" "DTXSID40861713" "Benzenepropanol, 1-formate" "EPA_DSSTox" "O=COCCCC1C=CC=CC=1" "?" "InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2" "AMHRXSOVSAQOKL-UHFFFAOYSA-N" FALSE TRUE 4090 3 5 "104-65-4" "DTXSID00861714" "2-Propen-1-ol, 3-phenyl-, 1-formate" "EPA_DSSTox" "O=COCC=CC1C=CC=CC=1" "?" "InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2" "LBHJXKYRYCUGPD-UHFFFAOYSA-N" FALSE TRUE 2900 3 5 "104-66-5" "DTXSID5026706" "1,2-Diphenoxyethane" "EPA_DSSTox" "C(COC1C=CC=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2" "XCSGHNKDXGYELG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "104-67-6" "DTXSID4034287" "5-Heptyldihydro-2(3H)-furanone" "EPA_DSSTox" "CCCCCCCC1CCC(=O)O1" "?" "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3" "PHXATPHONSXBIL-UHFFFAOYSA-N" FALSE TRUE 18500 4 5 "104-75-6" "DTXSID4025298" "2-Ethylhexylamine" "EPA_DSSTox" "CCCCC(CN)CC" "?" "InChI=1S/C8H19N/c1-3-5-6-8(4-2)7-9/h8H,3-7,9H2,1-2H3" "LTHNHFOGQMKPOV-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "104-76-7" "DTXSID5020605" "2-Ethyl-1-hexanol" "EPA_DSSTox" "CCCCC(CO)CC" "?" "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" "YIWUKEYIRIRTPP-UHFFFAOYSA-N" FALSE TRUE 2047 3 5 "104-78-9" "DTXSID7059303" "1,3-Propanediamine, N,N-diethyl-" "EPA_DSSTox" "CCN(CCCN)CC" "?" "InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3" "QOHMWDJIBGVPIF-UHFFFAOYSA-N" FALSE FALSE 410 2 4 "104-85-8" "DTXSID6026169" "4-Methylbenzonitrile" "EPA_DSSTox" "CC1=CC=C(C=C1)C#N" "?" "InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3" "VCZNNAKNUVJVGX-UHFFFAOYSA-N" FALSE TRUE 3800 3 5 "104-87-0" "DTXSID9041520" "4-Methylbenzaldehyde" "EPA_DSSTox" "CC1=CC=C(C=C1)C=O" "?" "InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3" "FXLOVSHXALFLKQ-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "104-89-2" "DTXSID00870447" "Piperidine, 5-ethyl-2-methyl-" "EPA_DSSTox" "CC1CCC(CN1)CC" "?" "InChI=1S/C8H17N/c1-3-8-5-4-7(2)9-6-8/h7-9H,3-6H2,1-2H3" "XOFNHZHCGBPVGJ-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "104-90-5" "DTXSID7021861" "5-Ethyl-2-methylpyridine" "EPA_DSSTox" "CC1C=CC(CC)=CN=1" "?" "InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3" "NTSLROIKFLNUIJ-UHFFFAOYSA-N" FALSE FALSE 368 2 4 "104-92-7" "DTXSID2059308" "Benzene, 1-bromo-4-methoxy-" "EPA_DSSTox" "COC1C=CC(Br)=CC=1" "?" "InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3" "QJPJQTDYNZXKQF-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "104-94-9" "DTXSID7024532" "4-Methoxyaniline" "EPA_DSSTox" "COC1C=CC(N)=CC=1" "?" "InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3" "BHAAPTBBJKJZER-UHFFFAOYSA-N" FALSE FALSE 1320 3 4 "10402-52-5" "DTXSID40864264" "Benzeneethanol, .beta.-methyl-, 1-acetate" "EPA_DSSTox" "CC(=O)OCC(C)C1C=CC=CC=1" "?" "InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3" "RVPTTWAAIKMYAH-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "10402-53-6" "DTXSID1046631" "Eprazinone dihydrochloride" "EPA_DSSTox" "CC(CN1CCN(CC(OCC)C2C=CC=CC=2)CC1)C(=O)C1C=CC=CC=1" "Cl.Cl" "InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3" "BSHWLCACYCVCJE-UHFFFAOYSA-N" FALSE FALSE 763 3 4 "104040-78-0" "DTXSID3034610" "Flazasulfuron" "EPA_DSSTox" "COC1=CC(=NC(NC(=O)NS(=O)(=O)C2N=CC=CC=2C(F)(F)F)=N1)OC" "?" "InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)" "HWATZEJQIXKWQS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10405-02-4" "DTXSID7023724" "Trospium chloride" "EPA_DSSTox" "OC(C(=O)OC1CC2CCC(C1)[N+]12CCCC1)(C1C=CC=CC=1)C1C=CC=CC=1" "[Cl-]" "InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1" "OYYDSUSKLWTMMQ-UHFFFAOYSA-N" FALSE FALSE 1510 3 4 "10411-92-4" NA NA "Public_CrossChecked" "CC(=O)OC1CCC(CC1)C(C)(C)C" "?" "InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3" "MBZRJSQZCBXRGK-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "10415-87-9" "DTXSID60864266" "Benzenepropanol, .alpha.-ethyl-.alpha.-methyl-" "EPA_DSSTox" "CCC(C)(O)CCC1C=CC=CC=1" "?" "InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3" "AEJRTNBCFUOSEM-UHFFFAOYSA-N" FALSE TRUE 2950 3 5 "10419-79-1" "DTXSID40146335" "Phosphonic acid, (2-chloroethyl)-, diethyl ester" "EPA_DSSTox" "CCOP(=O)(CCCl)OCC" "?" "InChI=1S/C6H14ClO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3" "GMDLEOVIACJWTD-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "10420-33-4" "DTXSID0041692" "Dimethyl acetylsuccinate" "EPA_DSSTox" "CC(=O)C(CC(=O)OC)C(=O)OC" "?" "InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3" "XREKLQOUFWBSFH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "104206-82-8" "DTXSID7032424" "Mesotrione" "EPA_DSSTox" "CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C1C(=O)CCCC1=O)[N+]([O-])=O" "?" "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" "KPUREKXXPHOJQT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10423-37-7" "DTXSID00146356" "Citenamide" "EPA_DSSTox" "NC(=O)C1C2C=CC=CC=2C=CC2C=CC=CC=21" "?" "InChI=1S/C16H13NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15H,(H2,17,18)" "HXQAPLNYYFQSFU-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "10436-39-2" "DTXSID2051475" "1,1,2,3-Tetrachloropropene" "EPA_DSSTox" "ClC(Cl)=C(Cl)CCl" "?" "InChI=1S/C3H2Cl4/c4-1-2(5)3(6)7/h1H2" "UMGQVBVEWTXECF-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "10443-70-6" "DTXSID4058287" "MCPB ethyl" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1OCCCC(=O)OCC" "?" "InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3" "XNKARWLGLZGMGX-UHFFFAOYSA-N" FALSE FALSE 1420 3 4 "10447-38-8" NA NA "Public_CrossChecked" "OC(C1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=CC=C1" "?" "InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2" "PZMAHNDJABQWGS-UHFFFAOYSA-N" FALSE FALSE 440 2 4 "104485-01-0" "DTXSID70883140" "Trapencaine" "EPA_DSSTox" "CCCCCOC1=CC=CC(=C1)NC(=O)OC1CCCCC1N1CCCC1" "?" "InChI=1S/C22H34N2O3/c1-2-3-8-16-26-19-11-9-10-18(17-19)23-22(25)27-21-13-5-4-12-20(21)24-14-6-7-15-24/h9-11,17,20-21H,2-8,12-16H2,1H3,(H,23,25)" "HVYGHQWGUABUST-UHFFFAOYSA-N" FALSE FALSE 1030 3 4 "1045-21-2" "DTXSID10146509" "Pentoxyverine hydrochloride" "EPA_DSSTox" "CCN(CCOCCOC(=O)C1(CCCC1)C1C=CC=CC=1)CC" "Cl" "InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3" "CFJMRBQWBDQYMK-UHFFFAOYSA-N" FALSE FALSE 830 3 4 "10453-86-8" "DTXSID7022253" "Resmethrin" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OCC2C=C(CC3C=CC=CC=3)OC=2)C1(C)C" "?" "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3" "VEMKTZHHVJILDY-UHFFFAOYSA-N" FALSE FALSE 1244 3 4 "104617-50-7" NA NA "Public_CrossChecked" "CC(=O)NC1CC2SC(N)=NC=2CC1" "Br" "InChI=1S/C9H13N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h6H,2-4H2,1H3,(H2,10,12)(H,11,13)" "QXKCTWPNUINDQK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "104632-26-0" "DTXSID6023496" "Pramipexole" "EPA_DSSTox" "CCCNC1CC2SC(N)=NC=2CC1" "?" "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)" "FASDKYOPVNHBLU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "104653-34-1" "DTXSID4032374" "Difethialone" "EPA_DSSTox" "OC1=C(C2CC(CC3C=CC=CC=32)C2C=CC(=CC=2)C2C=CC(Br)=CC=2)C(=O)SC2C=CC=CC=21" "?" "InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2" "JHELOZJAKXYVBE-UHFFFAOYSA-N" TRUE FALSE 0.55 1 1 "104683-52-5" "DTXSID50146649" "CI 926" "EPA_DSSTox" "CC1C=C(C=CC=1)N1CCN(CCCCN2C(=O)NCC2=O)CC1" "?" "InChI=1S/C18H26N4O2/c1-15-5-4-6-16(13-15)21-11-9-20(10-12-21)7-2-3-8-22-17(23)14-19-18(22)24/h4-6,13H,2-3,7-12,14H2,1H3,(H,19,24)" "SRAHKOZZGVIVTC-UHFFFAOYSA-N" FALSE FALSE 383 2 4 "1047-16-1" "DTXSID5027354" "Quinacridone" "EPA_DSSTox" "O=C1C2C=C3NC4C=CC=CC=4C(=O)C3=CC=2NC2C=CC=CC1=2" "?" "InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)" "NRCMAYZCPIVABH-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "10474-14-3" NA NA "Public_CrossChecked" "CC(Br)(CCl)CBr" "?" "InChI=1S/C4H7Br2Cl/c1-4(6,2-5)3-7/h2-3H2,1H3" "DPDUMUDRFCRZGY-UHFFFAOYSA-N" FALSE FALSE 780 3 4 "104821-37-6" NA NA "Public_CrossChecked" "NC(=O)CCN1CCN(CC1)C1CC2C=C(Cl)C=CC=2SC2C=C(F)C=CC=21" "CS(=O)(=O)O" "InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)" "YTRZDTTZCDSVOR-UHFFFAOYSA-N" FALSE FALSE 472 2 4 "10484-36-3" "DTXSID2065092" "Benzene, 2-methoxy-1-(pentyloxy)-4-(1-propenyl)-" "EPA_DSSTox" "COC1C=C(C=CC)C=CC=1OCCCCC" "?" "InChI=1S/C15H22O2/c1-4-6-7-11-17-14-10-9-13(8-5-2)12-15(14)16-3/h5,8-10,12H,4,6-7,11H2,1-3H3" "IKJFIKIKJWLIQS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10486-14-3" "DTXSID90884477" "Benzeneacetic acid, (3S)-3,7-dimethyl-7-octen-1-yl ester" "EPA_DSSTox" "CC(=C)CCCC(C)CCOC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3" "SKZDJVXLRPCFQC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "104902-34-3" "DTXSID80146819" "1,8-Naphthyridin-2(1H)-one, 1-(3-(trifluoromethyl)phenyl)-" "EPA_DSSTox" "O=C1C=CC2C=CC=NC=2N1C1C=C(C=CC=1)C(F)(F)F" "?" "InChI=1S/C15H9F3N2O/c16-15(17,18)11-4-1-5-12(9-11)20-13(21)7-6-10-3-2-8-19-14(10)20/h1-9H" "JYBGXMXDAGYSMQ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "104907-82-6" "DTXSID60146832" "Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-methyl-, ethyl ester" "EPA_DSSTox" "CN1N=CC(=C1N1C(CC)=NC2C=CC=CC=2C1=O)C(=O)OCC" "?" "InChI=1S/C17H18N4O3/c1-4-14-19-13-9-7-6-8-11(13)16(22)21(14)15-12(10-18-20(15)3)17(23)24-5-2/h6-10H,4-5H2,1-3H3" "JDNCODGUJTXTPI-UHFFFAOYSA-N" FALSE FALSE 1825 3 4 "10497-05-9" NA NA "Public_CrossChecked" "C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C" "?" "InChI=1S/C9H27O4PSi3/c1-15(2,3)11-14(10,12-16(4,5)6)13-17(7,8)9/h1-9H3" "QJMMCGKXBZVAEI-UHFFFAOYSA-N" FALSE TRUE 3440 3 5 "104987-11-3" "DTXSID5046354" "Tacrolimus" "EPA_DSSTox" "CC1CC(C)CC(OC)C2OC(O)(C(C)CC2OC)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)C(O)CC(=O)C(CC=C)C=1)C(C)=CC1CC(OC)C(O)CC1" "?" "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3" "QJJXYPPXXYFBGM-UHFFFAOYSA-N" FALSE FALSE 134 2 3 "105-01-1" "DTXSID4051532" "Isobutyl furan-2-propionate" "EPA_DSSTox" "CC(C)COC(=O)CCC1=CC=CO1" "?" "InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3" "SVDPTFHRRNUNRS-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "105-05-5" "DTXSID4026711" "1,4-Diethylbenzene" "EPA_DSSTox" "CCC1C=CC(CC)=CC=1" "?" "InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3" "DSNHSQKRULAAEI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "105-11-3" "DTXSID8021222" "p-Benzoquinone dioxime" "EPA_DSSTox" "O=NC1C=CC(C=C1)N=O" "?" "InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-6H" "FFVVRMLNYSANFV-UHFFFAOYSA-N" FALSE FALSE 464 2 4 "105-12-4" "DTXSID5029138" "Benzene, 1,4-dinitroso-" "EPA_DSSTox" "O=NC1C=CC(=CC=1)N=O" "?" "InChI=1S/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H" "MKZXROSCOHNKDX-UHFFFAOYSA-N" FALSE FALSE 1020 3 4 "105-16-8" "DTXSID4026713" "2-(Diethylamino)ethyl methacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCCN(CC)CC" "?" "InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3" "SJIXRGNQPBQWMK-UHFFFAOYSA-N" FALSE TRUE 4696 3 5 "105-21-5" "DTXSID5047611" "1,4-Heptanolide" "EPA_DSSTox" "CCCC1CCC(=O)O1" "?" "InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3" "VLSVVMPLPMNWBH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "105-28-2" "DTXSID0043769" "2-Heptadecyl-2-imidazoline" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC1NCCN=1" "?" "InChI=1S/C20H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20/h2-19H2,1H3,(H,21,22)" "NCVGSSQICKMAIA-UHFFFAOYSA-N" FALSE TRUE 3170 3 5 "105-30-6" "DTXSID9026714" "2-Methyl-1-pentanol" "EPA_DSSTox" "CCCC(C)CO" "?" "InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3" "PFNHSEQQEPMLNI-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "105-31-7" "DTXSID4051536" "Hex-1-yn-3-ol" "EPA_DSSTox" "CCCC(O)C#C" "?" "InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3" "LTFTWJYRQNTCHI-UHFFFAOYSA-N" FALSE FALSE 126 2 3 "105-34-0" "DTXSID8033649" "Methyl cyanoacetate" "EPA_DSSTox" "COC(=O)CC#N" "?" "InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3" "ANGDWNBGPBMQHW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "105-37-3" "DTXSID1040110" "Ethyl propionate" "EPA_DSSTox" "CCC(=O)OCC" "?" "InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3" "FKRCODPIKNYEAC-UHFFFAOYSA-N" FALSE TRUE 8732 4 5 "105-45-3" "DTXSID9026716" "Methyl acetoacetate" "EPA_DSSTox" "CC(=O)CC(=O)OC" "?" "InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3" "WRQNANDWMGAFTP-UHFFFAOYSA-N" FALSE TRUE 2580 3 5 "105-46-4" "DTXSID0047612" "Butan-2-yl acetate" "EPA_DSSTox" "CCC(C)OC(C)=O" "?" "InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3" "DCKVNWZUADLDEH-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "105-54-4" "DTXSID6040111" "Ethyl butyrate" "EPA_DSSTox" "CCOC(=O)CCC" "?" "InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3" "OBNCKNCVKJNDBV-UHFFFAOYSA-N" FALSE TRUE 13000 4 5 "105-55-5" "DTXSID8020466" "N,N'-Diethylthiourea" "EPA_DSSTox" "CCNC(=S)NCC" "?" "InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)" "FLVIGYVXZHLUHP-UHFFFAOYSA-N" FALSE FALSE 316 2 4 "105-56-6" "DTXSID9026718" "Ethyl cyanoacetate" "EPA_DSSTox" "CCOC(=O)CC#N" "?" "InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3" "ZIUSEGSNTOUIPT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "105-57-7" "DTXSID6030607" "Acetal" "EPA_DSSTox" "CC(OCC)OCC" "?" "InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3" "DHKHKXVYLBGOIT-UHFFFAOYSA-N" FALSE TRUE 4600 3 5 "105-64-6" "DTXSID3026722" "Peroxydicarbonic acid, bis(1-methylethyl) ester" "EPA_DSSTox" "CC(C)OC(=O)OOC(=O)OC(C)C" "?" "InChI=1S/C8H14O6/c1-5(2)11-7(9)13-14-8(10)12-6(3)4/h5-6H,1-4H3" "BWJUFXUULUEGMA-UHFFFAOYSA-N" FALSE TRUE 2140 3 5 "105-66-8" "DTXSID6059318" "Butanoic acid, propyl ester" "EPA_DSSTox" "CCCOC(=O)CCC" "?" "InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3" "HUAZGNHGCJGYNP-UHFFFAOYSA-N" FALSE TRUE 15000 4 5 "105-67-9" "DTXSID2021864" "2,4-Dimethylphenol" "EPA_DSSTox" "CC1=CC(C)=C(O)C=C1" "?" "InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3" "KUFFULVDNCHOFZ-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "105-75-9" "DTXSID7021865" "Dibutyl (2E)-but-2-enedioate" "EPA_DSSTox" "CCCCOC(=O)C=CC(=O)OCCCC" "?" "InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3" "JBSLOWBPDRZSMB-UHFFFAOYSA-N" FALSE TRUE 8530 4 5 "105-76-0" "DTXSID3026724" "Dibutyl maleate" "EPA_DSSTox" "CCCCOC(=O)C=CC(=O)OCCCC" "?" "InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3" "JBSLOWBPDRZSMB-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "105-82-8" "DTXSID5059325" "Propane, 1,1'-[ethylidenebis(oxy)]bis-" "EPA_DSSTox" "CC(OCCC)OCCC" "?" "InChI=1S/C8H18O2/c1-4-6-9-8(3)10-7-5-2/h8H,4-7H2,1-3H3" "MISTZQJSHHTDCF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "105-85-1" "DTXSID1044772" "3,7-Dimethyloct-6-en-1-yl formate" "EPA_DSSTox" "CC(CCC=C(C)C)CCOC=O" "?" "InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3" "DZNVIZQPWLDQHI-UHFFFAOYSA-N" FALSE TRUE 8400 4 5 "105-86-2" "DTXSID0047614" "(2E)-3,7-Dimethylocta-2,6-dien-1-yl formate" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC=O" "?" "InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3" "FQMZVFJYMPNUCT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "105-87-3" "DTXSID0020654" "Geranyl acetate" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC(C)=O" "?" "InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3" "HIGQPQRQIQDZMP-UHFFFAOYSA-N" FALSE TRUE 6330 4 5 "105-90-8" "DTXSID8051540" "Geranyl propionate" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC(=O)CC" "?" "InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3" "BYCHQEILESTMQU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "105-91-9" "DTXSID90883167" "Neryl propionate" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC(=O)CC" "?" "InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3" "BYCHQEILESTMQU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1050-48-2" "DTXSID1057612" "Benzilonium bromide" "EPA_DSSTox" "CC[N+]1(CC(CC1)OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1)CC" "[Br-]" "InChI=1S/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1" "ZKCWITXZGWUJAV-UHFFFAOYSA-N" FALSE FALSE 760 3 4 "10508-09-5" "DTXSID9051533" "Bis(2-methylbutan-2-yl) peroxide" "EPA_DSSTox" "CC(C)(CC)OOC(C)(C)CC" "?" "InChI=1S/C10H22O2/c1-7-9(3,4)11-12-10(5,6)8-2/h7-8H2,1-6H3" "JJRDRFZYKKFYMO-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "105084-66-0" "DTXSID60146938" "Phosglycin" "EPA_DSSTox" "CCCN(CCC)C(=O)CN(CC)P(=S)(OCC)OCC" "?" "InChI=1S/C14H31N2O3PS/c1-6-11-15(12-7-2)14(17)13-16(8-3)20(21,18-9-4)19-10-5/h6-13H2,1-5H3" "CGNIOVDMKMGGSL-UHFFFAOYSA-N" FALSE TRUE 2081 3 5 "105112-76-3" "DTXSID70668237" "3,3'-[[3,4-Dihydro-1,1'-biphenyl]-4,4-diylbis(oxy)]dianiline" "EPA_DSSTox" "NC1=CC(=CC=C1)OC1(CC=C(C=C1)C1C=CC=CC=1)OC1C=C(N)C=CC=1" "?" "InChI=1S/C24H22N2O2/c25-20-8-4-10-22(16-20)27-24(28-23-11-5-9-21(26)17-23)14-12-19(13-15-24)18-6-2-1-3-7-18/h1-14,16-17H,15,25-26H2" "HIOSIQSHOMBNDE-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "10519-11-6" "DTXSID4051534" "Decahydro-2-naphthyl acetate" "EPA_DSSTox" "CC(=O)OC1CC2CCCCC2CC1" "?" "InChI=1S/C12H20O2/c1-9(13)14-12-7-6-10-4-2-3-5-11(10)8-12/h10-12H,2-8H2,1H3" "XKCLIPLFEJSOAT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10520-81-7" "DTXSID60884484" "Tetradecanoic acid, 2-bromo-" "EPA_DSSTox" "CCCCCCCCCCCCC(Br)C(O)=O" "?" "InChI=1S/C14H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17)" "GBBKJNDQLLKTCX-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "105239-91-6" "DTXSID80147023" "Cefclidin" "EPA_DSSTox" "CON=C(C1=NSC(N)=N1)C(=O)NC1C2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(C(O)=O)N2C1=O" "?" "InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1" "JUVHVMCKLDZLGN-UHFFFAOYSA-O" FALSE TRUE NA 4 5 "10537-47-0" "DTXSID1042106" "Malonoben" "EPA_DSSTox" "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C#N" "?" "InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3" "MZOPWQKISXCCTP-UHFFFAOYSA-N" FALSE FALSE 87 2 3 "105419-52-1" NA NA "Public_CrossChecked" "NC(=O)CCN1CCN(CC1)C1CC2C=C(Cl)C=CC=2SC2C=C(F)C=CC=21" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)" "YTRZDTTZCDSVOR-UHFFFAOYSA-N" FALSE FALSE 490 2 4 "105426-99-1" NA NA "Public_CrossChecked" "CC12CCC3C(CCC4C=C(C=CC=43)OC(=O)C3C=CC=CC=3)C1CCC2OC(=O)COC(=O)CCCC1C=CC(=CC=1)NCCCl" "?" "InChI=1S/C39H44ClNO6/c1-39-21-20-32-31-17-15-30(46-38(44)27-7-3-2-4-8-27)24-28(31)12-16-33(32)34(39)18-19-35(39)47-37(43)25-45-36(42)9-5-6-26-10-13-29(14-11-26)41-23-22-40/h2-4,7-8,10-11,13-15,17,24,32-35,41H,5-6,9,12,16,18-23,25H2,1H3" "JAGNOEAYHUNZEL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10543-57-4" "DTXSID5040752" "Tetraacetylethylenediamine" "EPA_DSSTox" "CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O" "?" "InChI=1S/C10H16N2O4/c1-7(13)11(8(2)14)5-6-12(9(3)15)10(4)16/h5-6H2,1-4H3" "BGRWYDHXPHLNKA-UHFFFAOYSA-N" FALSE TRUE 7940 4 5 "10543-95-0" "DTXSID80147129" "2-Propanone, hexafluoro-, hydrate" "EPA_DSSTox" "O=C(C(F)(F)F)C(F)(F)F" "O" "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" "VBZWSGALLODQNC-UHFFFAOYSA-N" FALSE FALSE 190 2 3 "105435-14-1" NA NA "Public_CrossChecked" "CC1N=C(CCl)C(C(C=1C(=O)OCC)C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC" "?" "InChI=1S/C19H21ClN2O6/c1-4-27-18(23)15-11(3)21-14(10-20)17(19(24)28-5-2)16(15)12-7-6-8-13(9-12)22(25)26/h6-9,16-17H,4-5,10H2,1-3H3" "LWOGUBXMZNNRGS-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "10544-63-5" "DTXSID8065119" "2-Butenoic acid, ethyl ester" "EPA_DSSTox" "CC=CC(=O)OCC" "?" "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3" "ZFDIRQKJPRINOQ-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "105512-06-9" "DTXSID6032354" "Clodinafop-propargyl" "EPA_DSSTox" "CC(OC1C=CC(=CC=1)OC1=NC=C(Cl)C=C1F)C(=O)OCC#C" "?" "InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3" "JBDHZKLJNAIJNC-UHFFFAOYSA-N" FALSE TRUE 2231 3 5 "10552-74-6" "DTXSID5037579" "Nitrothal-isopropyl" "EPA_DSSTox" "CC(C)OC(=O)C1C=C(C=C(C=1)C(=O)OC(C)C)[N+]([O-])=O" "?" "InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3" "VJAWBEFMCIINFU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "10563-26-5" "DTXSID2065127" "1,3-Propanediamine, N,N''-1,2-ethanediylbis-" "EPA_DSSTox" "NCCCNCCNCCCN" "?" "InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2" "RXFCIXRFAJRBSG-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "10563-29-8" "DTXSID2033445" "Dimethyldipropylenetriamine" "EPA_DSSTox" "CN(C)CCCNCCCN" "?" "InChI=1S/C8H21N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-9H2,1-2H3" "OMKZWUPRGQMQJC-UHFFFAOYSA-N" FALSE FALSE 1545 3 4 "10563-70-9" "DTXSID7046835" "Melitracen hydrochloride" "EPA_DSSTox" "CN(C)CCC=C1C2C=CC=CC=2C(C)(C)C2C=CC=CC=21" "Cl" "InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3" "GWWLWDURRGNSRS-UHFFFAOYSA-N" FALSE FALSE 170 2 3 "1057-81-4" NA NA "Public_CrossChecked" "CN1CCC(CC1)OC1C2=CC=CC=C2CCC2C=CC=CC=21" "C(=C/C(=O)O)/C(=O)O" "InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3" "MNIZCABHARMLFF-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "105770-83-0" "DTXSID60147324" "1H-Benzimidazole, 5-(phenylmethyl)-2-(2-propenylthio)-, monohydrochloride" "EPA_DSSTox" "C=CCSC1NC2C=C(CC3C=CC=CC=3)C=CC=2N=1" "Cl" "InChI=1S/C17H16N2S/c1-2-10-20-17-18-15-9-8-14(12-16(15)19-17)11-13-6-4-3-5-7-13/h2-9,12H,1,10-11H2,(H,18,19)" "CJQICPPSQVDBGI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "105774-14-9" "DTXSID20147325" "Carbamic acid, (10,11-dihydro-5-(3-(4-(2-hydroxyethyl)-1-piperazinyl)-1-oxopropyl)-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester, monohydrochloride" "EPA_DSSTox" "CCOC(=O)NC1=CC2=C(CCC3C=CC=CC=3N2C(=O)CCN2CCN(CCO)CC2)C=C1" "Cl" "InChI=1S/C26H34N4O4/c1-2-34-26(33)27-22-10-9-21-8-7-20-5-3-4-6-23(20)30(24(21)19-22)25(32)11-12-28-13-15-29(16-14-28)17-18-31/h3-6,9-10,19,31H,2,7-8,11-18H2,1H3,(H,27,33)" "QRTACKCQMQQSMJ-UHFFFAOYSA-N" FALSE FALSE 147 2 3 "105779-78-0" "DTXSID9057925" "Pyrimidifen" "EPA_DSSTox" "CC1C(=CC=C(CCOCC)C=1C)OCC/N=C1/NC=NC(CC)=C/1Cl" "?" "InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)" "ITKAIUGKVKDENI-UHFFFAOYSA-N" FALSE FALSE 115 2 3 "10589-74-9" "DTXSID4020084" "1-Amyl-1-nitrosourea" "EPA_DSSTox" "CCCCCN(N=O)C(N)=O" "?" "InChI=1S/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)" "YYTNAQDGJQPZFU-UHFFFAOYSA-N" FALSE FALSE 560 3 4 "10595-95-6" "DTXSID6021036" "N-Nitroso-N-methylethylamine" "EPA_DSSTox" "CCN(C)N=O" "?" "InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3" "RTDCJKARQCRONF-UHFFFAOYSA-N" FALSE FALSE 90 2 3 "105951-93-7" NA NA "Public_CrossChecked" "CC1=NC(C)=C(C(C1C(O)=O)C1C=C(C=CC=1F)[N+]([O-])=O)C(=O)OC" "?" "InChI=1S/C16H15FN2O6/c1-7-12(15(20)21)14(13(8(2)18-7)16(22)25-3)10-6-9(19(23)24)4-5-11(10)17/h4-6,12,14H,1-3H3,(H,20,21)" "FXXUATOTDFTJHR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "106-02-5" "DTXSID6044359" "Pentadecan-15-olide" "EPA_DSSTox" "O=C1CCCCCCCCCCCCCCO1" "?" "InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2" "FKUPPRZPSYCDRS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106-11-6" "DTXSID4041862" "Diethylene glycol monostearate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC(=O)OCCOCCO" "?" "InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h23H,2-21H2,1H3" "PWVUXRBUUYZMKM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106-20-7" "DTXSID7025053" "2,2'-Diethylhexylamine" "EPA_DSSTox" "CCCCC(CNCC(CCCC)CC)CC" "?" "InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3" "SAIKULLUBZKPDA-UHFFFAOYSA-N" FALSE FALSE 1640 3 4 "106-21-8" "DTXSID5044360" "3,7-Dimethyloctan-1-ol" "EPA_DSSTox" "CC(C)CCCC(C)CCO" "?" "InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3" "PRNCMAKCNVRZFX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106-24-1" "DTXSID8026727" "Geraniol" "EPA_DSSTox" "CC(C)=CCCC(C)=CCO" "?" "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3" "GLZPCOQZEFWAFX-UHFFFAOYSA-N" FALSE TRUE 3600 3 5 "106-25-2" "DTXSID3026728" "(2Z)-3,7-Dimethylocta-2,6-dien-1-ol" "EPA_DSSTox" "CC(C)=CCCC(C)=CCO" "?" "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3" "GLZPCOQZEFWAFX-UHFFFAOYSA-N" FALSE TRUE 4500 3 5 "106-29-6" "DTXSID1047152" "Geranyl butyrate" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC(=O)CCC" "?" "InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3" "ZSBOMYJPSRFZAL-UHFFFAOYSA-N" FALSE TRUE 10660 4 5 "106-30-9" "DTXSID1040112" "Ethyl heptanoate" "EPA_DSSTox" "CCCCCCC(=O)OCC" "?" "InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3" "TVQGDYNRXLTQAP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106-31-0" "DTXSID8026729" "Butanoic anhydride" "EPA_DSSTox" "CCCC(=O)OC(=O)CCC" "?" "InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3" "YHASWHZGWUONAO-UHFFFAOYSA-N" FALSE TRUE 8790 4 5 "106-32-1" "DTXSID8051542" "Ethyl octanoate" "EPA_DSSTox" "CCCCCCCC(=O)OCC" "?" "InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3" "YYZUSRORWSJGET-UHFFFAOYSA-N" FALSE TRUE 25960 4 5 "106-35-4" "DTXSID2047438" "3-Heptanone" "EPA_DSSTox" "CCCCC(=O)CC" "?" "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" "NGAZZOYFWWSOGK-UHFFFAOYSA-N" FALSE TRUE 2760 3 5 "106-43-4" "DTXSID8024814" "4-Chlorotoluene" "EPA_DSSTox" "CC1=CC=C(Cl)C=C1" "?" "InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3" "NPDACUSDTOMAMK-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "106-46-7" "DTXSID1020431" "1,4-Dichlorobenzene" "EPA_DSSTox" "ClC1C=CC(Cl)=CC=1" "?" "InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" "OCJBOOLMMGQPQU-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "106-47-8" "DTXSID9020295" "4-Chloroaniline" "EPA_DSSTox" "NC1=CC=C(Cl)C=C1" "?" "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" "QSNSCYSYFYORTR-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "106-48-9" "DTXSID1021871" "4-Chlorophenol" "EPA_DSSTox" "OC1=CC=C(Cl)C=C1" "?" "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" "WXNZTHHGJRFXKQ-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "106-49-0" "DTXSID6021872" "4-Methylaniline" "EPA_DSSTox" "CC1=CC=C(N)C=C1" "?" "InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" "RZXMPPFPUUCRFN-UHFFFAOYSA-N" FALSE FALSE 336 2 4 "106-51-4" "DTXSID6020145" "1,4-Benzoquinone" "EPA_DSSTox" "O=C1C=CC(=O)C=C1" "?" "InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H" "AZQWKYJCGOJGHM-UHFFFAOYSA-N" TRUE FALSE 5.6 1 2 "106-55-8" "DTXSID70861721" "Piperazine, 2,5-dimethyl-" "EPA_DSSTox" "CC1CNC(C)CN1" "?" "InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3" "NSMWYRLQHIXVAP-UHFFFAOYSA-N" FALSE TRUE 3160 3 5 "106-63-8" "DTXSID1021873" "Isobutyl acrylate" "EPA_DSSTox" "CC(C)COC(=O)C=C" "?" "InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3" "CFVWNXQPGQOHRJ-UHFFFAOYSA-N" FALSE TRUE 4895 3 5 "106-65-0" "DTXSID5025152" "Dimethyl succinate" "EPA_DSSTox" "COC(=O)CCC(=O)OC" "?" "InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3" "MUXOBHXGJLMRAB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106-68-3" "DTXSID3041954" "3-Octanone" "EPA_DSSTox" "CCCCCC(=O)CC" "?" "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3" "RHLVCLIPMVJYKS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106-69-4" "DTXSID0041224" "1,2,6-Hexanetriol" "EPA_DSSTox" "OCCCCC(O)CO" "?" "InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2" "ZWVMLYRJXORSEP-UHFFFAOYSA-N" FALSE TRUE 15500 4 5 "106-71-8" "DTXSID1044776" "2-Cyanoethyl prop-2-enoate" "EPA_DSSTox" "C=CC(=O)OCCC#N" "?" "InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2" "AEPWOCLBLLCOGZ-UHFFFAOYSA-N" FALSE FALSE 180 2 3 "106-73-0" "DTXSID3059345" "Methyl heptanoate" "EPA_DSSTox" "CCCCCCC(=O)OC" "?" "InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3" "XNCNNDVCAUWAIT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106-74-1" "DTXSID3051545" "2-Ethoxyethyl acrylate" "EPA_DSSTox" "CCOCCOC(=O)C=C" "?" "InChI=1S/C7H12O3/c1-3-7(8)10-6-5-9-4-2/h3H,1,4-6H2,2H3" "FWWXYLGCHHIKNY-UHFFFAOYSA-N" FALSE FALSE 1070 3 4 "106-79-6" "DTXSID1026740" "Dimethyl decanedioate" "EPA_DSSTox" "COC(=O)CCCCCCCCC(=O)OC" "?" "InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3" "ALOUNLDAKADEEB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "106-87-6" "DTXSID0020604" "4-Vinyl-1-cyclohexene dioxide" "EPA_DSSTox" "C1C2OC2CCC1C1CO1" "?" "InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2" "OECTYKWYRCHAKR-UHFFFAOYSA-N" FALSE TRUE 2130 3 5 "106-88-7" "DTXSID6020569" "1,2-Epoxybutane" "EPA_DSSTox" "CCC1CO1" "?" "InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3" "RBACIKXCRWGCBB-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "106-89-8" "DTXSID1020566" "Epichlorohydrin" "EPA_DSSTox" "ClCC1CO1" "?" "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" "BRLQWZUYTZBJKN-UHFFFAOYSA-N" FALSE FALSE 65 2 3 "106-90-1" "DTXSID5025360" "Glycidyl acrylate" "EPA_DSSTox" "C=CC(=O)OCC1CO1" "?" "InChI=1S/C6H8O3/c1-2-6(7)9-4-5-3-8-5/h2,5H,1,3-4H2" "RPQRDASANLAFCM-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "106-92-3" "DTXSID9039232" "Allyl glycidyl ether" "EPA_DSSTox" "C=CCOCC1CO1" "?" "InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2" "LSWYGACWGAICNM-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "106-93-4" "DTXSID3020415" "1,2-Dibromoethane" "EPA_DSSTox" "BrCCBr" "?" "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2" "PAAZPARNPHGIKF-UHFFFAOYSA-N" FALSE FALSE 93.5 2 3 "106-95-6" "DTXSID8024442" "Allyl bromide" "EPA_DSSTox" "C=CCBr" "?" "InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2" "BHELZAPQIKSEDF-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "106-99-0" "DTXSID3020203" "1,3-Butadiene" "EPA_DSSTox" "C=CC=C" "?" "InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2" "KAKZBPTYRLMSJV-UHFFFAOYSA-N" FALSE TRUE 5480 4 5 "106006-84-2" "DTXSID00147469" "Pramipexole propionamide" "EPA_DSSTox" "CCC(=O)NC1CC2SC(N)=NC=2CC1" "?" "InChI=1S/C10H15N3OS/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7/h6H,2-5H2,1H3,(H2,11,13)(H,12,14)" "VVPFOYOFGUBZRY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "106017-08-7" "DTXSID0045709" "Rufloxacin hydrochloride" "EPA_DSSTox" "CN1CCN(CC1)C1=C(F)C=C2C3=C1SCCN3C=C(C(O)=O)C2=O" "Cl" "InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)" "NJCJBUHJQLFDSW-UHFFFAOYSA-N" FALSE FALSE 501 3 4 "10605-03-5" NA NA "Public_CrossChecked" "CC1C2C=CC(OC)=C(OC)C=2C=[N+]2CCC3C=C(OC)C(=CC=3C2=1)OC" "?" "InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1" "RFKQJTRWODZPHF-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "10605-21-7" "DTXSID4024729" "Carbendazim" "EPA_DSSTox" "COC(=O)NC1NC2C=CC=CC=2N=1" "?" "InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)" "TWFZGCMQGLPBSX-UHFFFAOYSA-N" FALSE TRUE 6400 4 5 "106065-10-5" NA NA "Public_CrossChecked" "COCCCOCC(C)OCCCOC(=O)C1C=CC=CC=1" "?" "InChI=1S/C17H26O5/c1-15(14-20-11-6-10-19-2)21-12-7-13-22-17(18)16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3" "BEVNMDIBCATXFZ-UHFFFAOYSA-N" FALSE TRUE 5480 4 5 "1062-48-2" "DTXSID40147544" "Piperazine, 1,4-bis(3,4,5-trimethoxybenzoyl)-" "EPA_DSSTox" "COC1C=C(C=C(OC)C=1OC)C(=O)N1CCN(CC1)C(=O)C1=CC(OC)=C(OC)C(=C1)OC" "?" "InChI=1S/C24H30N2O8/c1-29-17-11-15(12-18(30-2)21(17)33-5)23(27)25-7-9-26(10-8-25)24(28)16-13-19(31-3)22(34-6)20(14-16)32-4/h11-14H,7-10H2,1-6H3" "RSMOCRIXTHPCBX-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "106231-36-1" "DTXSID00878983" "1,3-OXATHIOLAN-4-ONE, 5,5-DIMETHYL-, O-[(METHYLA" "EPA_DSSTox" "CN=C(O)ON=C1SCOC1(C)C" "?" "InChI=1S/C7H12N2O3S/c1-7(2)5(13-4-11-7)9-12-6(10)8-3/h4H2,1-3H3,(H,8,10)" "JSHNTSCXNBASQJ-UHFFFAOYSA-N" TRUE FALSE 2 1 1 "106266-06-2" "DTXSID8045193" "Risperidone" "EPA_DSSTox" "CC1N=C2CCCCN2C(=O)C=1CCN1CCC(CC1)C1=NOC2C=C(F)C=CC=21" "?" "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3" "RAPZEAPATHNIPO-UHFFFAOYSA-N" FALSE FALSE 56.6 2 3 "106293-84-9" "DTXSID30875687" "1,3-OXATHIOLAN-4-ONE, 2,5-DIMETHYL-, O-[(METHYLA" "EPA_DSSTox" "CN=C(O)ON=C1SC(C)OC1C" "?" "InChI=1S/C7H12N2O3S/c1-4-6(13-5(2)11-4)9-12-7(10)8-3/h4-5H,1-3H3,(H,8,10)" "OZSWKWWWOKBHLH-UHFFFAOYSA-N" TRUE FALSE 4.5 1 1 "106309-73-3" "DTXSID40147569" "Acetamide, N-(8-(4-(2-hydroxyethyl)-1-piperazinyl)-1,7-naphthyridin-6-yl)-" "EPA_DSSTox" "CC(=O)NC1=CC2=CC=CN=C2C(=N1)N1CCN(CCO)CC1" "?" "InChI=1S/C16H21N5O2/c1-12(23)18-14-11-13-3-2-4-17-15(13)16(19-14)21-7-5-20(6-8-21)9-10-22/h2-4,11,22H,5-10H2,1H3,(H,18,19,23)" "CGMXVFABDHCYOC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "106358-90-1" NA NA "Public_CrossChecked" "CNC(=O)ON=C1SCCOC1C" "?" "InChI=1S/C7H12N2O3S/c1-5-6(13-4-3-11-5)9-12-7(10)8-2/h5H,3-4H2,1-2H3,(H,8,10)" "WUPFZGYQHXOTQH-UHFFFAOYSA-N" TRUE FALSE 6 1 2 "106358-91-2" NA NA "Public_CrossChecked" "CCC1OCCSC1=NOC(=O)NC" "?" "InChI=1S/C8H14N2O3S/c1-3-6-7(14-5-4-12-6)10-13-8(11)9-2/h6H,3-5H2,1-2H3,(H,9,11)" "UGUFIYWETUMPFW-UHFFFAOYSA-N" TRUE FALSE 19 1 2 "106358-92-3" NA NA "Public_CrossChecked" "CC1(C)OCCSC1=NOC(=O)NC" "?" "InChI=1S/C8H14N2O3S/c1-8(2)6(14-5-4-12-8)10-13-7(11)9-3/h4-5H2,1-3H3,(H,9,11)" "BHJWHKWBWVXLJR-UHFFFAOYSA-N" TRUE FALSE 0.6 1 1 "106461-41-0" "DTXSID60403376" "2-(Butan-2-yl)-4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one" "EPA_DSSTox" "CCC(C)N1N=CN(C1=O)C1C=CC(=CC=1)N1CCN(CC1)C1C=CC(O)=CC=1" "?" "InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3" "FFAQILVGBAELHN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "106463-17-6" "DTXSID2046628" "Tamsulosin hydrochloride" "EPA_DSSTox" "COC1=CC=C(CC(C)NCCOC2=CC=CC=C2OCC)C=C1S(N)(=O)=O" "Cl" "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)" "DRHKJLXJIQTDTD-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "106565-71-3" NA NA "Public_CrossChecked" "N#CC1CCCC2OCC(C3C=CC=CC=3)N21" "?" "InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2" "GQHMNZGZXHZLEN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "106691-40-1" NA NA "Public_CrossChecked" "O=C1NC2C=CC=CC=2SC1CC(=O)NC1=CC(Cl)=CC=C1" "?" "InChI=1S/C16H13ClN2O2S/c17-10-4-3-5-11(8-10)18-15(20)9-14-16(21)19-12-6-1-2-7-13(12)22-14/h1-8,14H,9H2,(H,18,20)(H,19,21)" "WOZXXHLZWJDNPP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1067-25-0" "DTXSID6042494" "Trimethoxypropylsilane" "EPA_DSSTox" "CCC[Si](OC)(OC)OC" "?" "InChI=1S/C6H16O3Si/c1-5-6-10(7-2,8-3)9-4/h5-6H2,1-4H3" "HQYALQRYBUJWDH-UHFFFAOYSA-N" FALSE TRUE 5170 4 5 "1067-47-6" "DTXSID6061440" "Butanenitrile, 4-(triethoxysilyl)-" "EPA_DSSTox" "CCO[Si](CCCC#N)(OCC)OCC" "?" "InChI=1S/C10H21NO3Si/c1-4-12-15(13-5-2,14-6-3)10-8-7-9-11/h4-8,10H2,1-3H3" "VGIURMCNTDVGJM-UHFFFAOYSA-N" FALSE TRUE 4920 3 5 "1067-53-4" "DTXSID5027356" "Tris(2-methoxyethoxy)vinylsilane" "EPA_DSSTox" "COCCO[Si](C=C)(OCCOC)OCCOC" "?" "InChI=1S/C11H24O6Si/c1-5-18(15-9-6-12-2,16-10-7-13-3)17-11-8-14-4/h5H,1,6-11H2,2-4H3" "WOXXJEVNDJOOLV-UHFFFAOYSA-N" FALSE TRUE 2960 3 5 "1067-99-8" NA NA "Public_CrossChecked" "C[Si](CCCC#N)(OCC)OCC" "?" "InChI=1S/C9H19NO2Si/c1-4-11-13(3,12-5-2)9-7-6-8-10/h4-7,9H2,1-3H3" "PPDNYHIVHCJXAM-UHFFFAOYSA-N" FALSE TRUE 3730 3 5 "106700-29-2" "DTXSID4057928" "Pethoxamid" "EPA_DSSTox" "CC(C)=C(C1C=CC=CC=1)N(CCOCC)C(=O)CCl" "?" "InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3" "CSWIKHNSBZVWNQ-UHFFFAOYSA-N" FALSE FALSE 983 3 4 "106797-53-9" "DTXSID6044777" "2-Hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one" "EPA_DSSTox" "CC(C)(O)C(=O)C1C=CC(=CC=1)OCCO" "?" "InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3" "GJKGAPPUXSSCFI-UHFFFAOYSA-N" FALSE TRUE 4082 3 5 "1068-22-0" "DTXSID1058688" "Ammonium O,O-diethyl dithiophosphate" "EPA_DSSTox" "CCOP(S)(=S)OCC" "[NH4+]" "InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)" "IRDLUHRVLVEUHA-UHFFFAOYSA-N" FALSE TRUE 7900 4 5 "106900-12-3" "DTXSID80883171" "Loperamide oxide" "EPA_DSSTox" "CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(CC1)C1C=CC(Cl)=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3" "KXVSBTJVTUVNPM-UHFFFAOYSA-N" FALSE FALSE 172 2 3 "106904-09-0" "DTXSID70558068" "2-Chloro-4-(methanesulfonyl)-3-methylbenzoic acid" "EPA_DSSTox" "CC1C(Cl)=C(C=CC=1S(C)(=O)=O)C(O)=O" "?" "InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)" "RRFGGUXLGOVPOP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "106917-52-6" "DTXSID9057929" "Flusulfamide" "EPA_DSSTox" "[O-][N+](=O)C1=CC(Cl)=C(C=C1)NS(=O)(=O)C1C=C(C(Cl)=CC=1)C(F)(F)F" "?" "InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H" "GNVDAZSPJWCIQZ-UHFFFAOYSA-N" FALSE FALSE 132 2 3 "106966-25-0" "DTXSID00546498" "2-(3-Methoxy-3-oxopropyl)-1,1,1-trimethylhydrazin-1-ium bromide" "EPA_DSSTox" "COC(=O)CCN[N+](C)(C)C" "[Br-]" "InChI=1S/C7H17N2O2/c1-9(2,3)8-6-5-7(10)11-4/h8H,5-6H2,1-4H3/q+1" "UBIBSCGLWOVZDO-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "107-02-8" "DTXSID5020023" "Acrolein" "EPA_DSSTox" "C=CC=O" "?" "InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2" "HGINCPLSRVDWNT-UHFFFAOYSA-N" TRUE FALSE 11.05 1 2 "107-03-9" "DTXSID5026750" "1-Propanethiol" "EPA_DSSTox" "CCCS" "?" "InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" "SUVIGLJNEAMWEG-UHFFFAOYSA-N" FALSE FALSE 1730 3 4 "107-06-2" "DTXSID6020438" "1,2-Dichloroethane" "EPA_DSSTox" "ClCCCl" "?" "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" "WSLDOOZREJYCGB-UHFFFAOYSA-N" FALSE FALSE 670 3 4 "107-07-3" "DTXSID1021877" "2-Chloroethanol" "EPA_DSSTox" "OCCCl" "?" "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" "SZIFAVKTNFCBPC-UHFFFAOYSA-N" FALSE FALSE 58 2 3 "107-10-8" "DTXSID6021878" "Propylamine" "EPA_DSSTox" "CCCN" "?" "InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3" "WGYKZJWCGVVSQN-UHFFFAOYSA-N" FALSE FALSE 370 2 4 "107-12-0" "DTXSID1021879" "Propionitrile" "EPA_DSSTox" "CCC#N" "?" "InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3" "FVSKHRXBFJPNKK-UHFFFAOYSA-N" TRUE FALSE 39 1 2 "107-13-1" "DTXSID5020029" "Acrylonitrile" "EPA_DSSTox" "C=CC#N" "?" "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" "NLHHRLWOUZZQLW-UHFFFAOYSA-N" FALSE FALSE 78 2 3 "107-16-4" "DTXSID3025417" "Hydroxyacetonitrile" "EPA_DSSTox" "N#CCO" "?" "InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2" "LTYRAPJYLUPLCI-UHFFFAOYSA-N" TRUE FALSE 8 1 2 "107-18-6" "DTXSID8020044" "Allyl alcohol" "EPA_DSSTox" "C=CCO" "?" "InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2" "XXROGKLTLUQVRX-UHFFFAOYSA-N" FALSE FALSE 64 2 3 "107-19-7" "DTXSID5021883" "Propargyl alcohol" "EPA_DSSTox" "C#CCO" "?" "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2" "TVDSBUOJIPERQY-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "107-20-0" "DTXSID4020292" "Chloroacetaldehyde" "EPA_DSSTox" "O=CCCl" "?" "InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2" "QSKPIOLLBIHNAC-UHFFFAOYSA-N" TRUE FALSE 23 1 2 "107-21-1" "DTXSID8020597" "Ethylene glycol" "EPA_DSSTox" "OCCO" "?" "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2" "LYCAIKOWRPUZTN-UHFFFAOYSA-N" FALSE TRUE 4700 3 5 "107-22-2" "DTXSID5025364" "Glyoxal" "EPA_DSSTox" "O=CC=O" "?" "InChI=1S/C2H2O2/c3-1-2-4/h1-2H" "LEQAOMBKQFMDFZ-UHFFFAOYSA-N" FALSE FALSE 481 2 4 "107-25-5" "DTXSID4026761" "Methoxyethene" "EPA_DSSTox" "COC=C" "?" "InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3" "XJRBAMWJDBPFIM-UHFFFAOYSA-N" FALSE TRUE 4900 3 5 "107-29-9" "DTXSID2020004" "Acetaldehyde oxime" "EPA_DSSTox" "CCN=O" "?" "InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3" "IFYCAQIXDKZDTB-UHFFFAOYSA-N" FALSE FALSE 740 3 4 "107-30-2" "DTXSID6020307" "Chloromethyl methyl ether" "EPA_DSSTox" "COCCl" "?" "InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3" "XJUZRXYOEPSWMB-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "107-31-3" "DTXSID5025609" "Methyl formate" "EPA_DSSTox" "COC=O" "?" "InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3" "TZIHFWKZFHZASV-UHFFFAOYSA-N" FALSE FALSE 475 2 4 "107-41-5" "DTXSID5021885" "2-Methyl-2,4-pentanediol" "EPA_DSSTox" "CC(O)CC(C)(C)O" "?" "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" "SVTBMSDMJJWYQN-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "107-43-7" "DTXSID8022666" "Betaine" "EPA_DSSTox" "C[N+](C)(C)CC(O)=O" "?" "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1" "KWIUHFFTVRNATP-UHFFFAOYSA-O" FALSE TRUE NA 4 5 "107-44-8" "DTXSID0042371" "Sarin" "EPA_DSSTox" "CC(C)OP(C)(=O)F" "?" "InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3" "DYAHQFWOVKZOOW-UHFFFAOYSA-N" TRUE FALSE 0.55 1 1 "107-45-9" "DTXSID0021886" "2,4,4-Trimethyl-2-pentanamine" "EPA_DSSTox" "CC(C)(C)CC(C)(C)N" "?" "InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3" "QIJIUJYANDSEKG-UHFFFAOYSA-N" FALSE FALSE 218 2 3 "107-46-0" "DTXSID4026769" "Hexamethyldisiloxane" "EPA_DSSTox" "C[Si](C)(C)O[Si](C)(C)C" "?" "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3" "UQEAIHBTYFGYIE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "107-51-7" "DTXSID9040710" "Octamethyltrisiloxane" "EPA_DSSTox" "C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C" "?" "InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" "CXQXSVUQTKDNFP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "107-64-2" "DTXSID8026771" "Dimethyldioctadecylammonium chloride" "EPA_DSSTox" "C[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC" "[Cl-]" "InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1" "OGQYPPBGSLZBEG-UHFFFAOYSA-N" FALSE TRUE 11300 4 5 "107-66-4" "DTXSID3040728" "Phosphoric acid, dibutyl ester" "EPA_DSSTox" "CCCCOP(O)(=O)OCCCC" "?" "InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)" "JYFHYPJRHGVZDY-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "107-72-2" "DTXSID70870454" "Silane, trichloropentyl-" "EPA_DSSTox" "[SiH3]CCCCC(Cl)(Cl)Cl" "?" "InChI=1S/C5H11Cl3Si/c6-5(7,8)3-1-2-4-9/h1-4H2,9H3" "PVJBCVHLABOJEX-UHFFFAOYSA-N" FALSE TRUE 2340 3 5 "107-74-4" "DTXSID6044513" "3,7-Dimethyloctane-1,7-diol" "EPA_DSSTox" "CC(CCO)CCCC(C)(C)O" "?" "InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3" "FPCCDPXRNNVUOM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "107-75-5" "DTXSID6042232" "7-Hydroxy-3,7-dimethyloctanal" "EPA_DSSTox" "CC(CC=O)CCCC(C)(C)O" "?" "InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3" "WPFVBOQKRVRMJB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "107-86-8" "DTXSID8029606" "3-Methylbut-2-enal" "EPA_DSSTox" "CC(C)=CC=O" "?" "InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3" "SEPQTYODOKLVSB-UHFFFAOYSA-N" FALSE FALSE 690 3 4 "107-89-1" "DTXSID2050407" "3-Hydroxybutanal" "EPA_DSSTox" "CC(O)CC=O" "?" "InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3" "HSJKGGMUJITCBW-UHFFFAOYSA-N" FALSE TRUE 2180 3 5 "107-91-5" "DTXSID2051552" "2-Cyanoacetamide" "EPA_DSSTox" "NC(=O)CC#N" "?" "InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)" "DGJMPUGMZIKDRO-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "1070-03-7" "DTXSID8035184" "2-Ethylhexyl dihydrogen phosphate" "EPA_DSSTox" "CCCCC(COP(O)(O)=O)CC" "?" "InChI=1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)" "LJKDOMVGKKPJBH-UHFFFAOYSA-N" FALSE TRUE 3450 3 5 "1070-11-7" "DTXSID4045345" "Ethambutol dihydrochloride" "EPA_DSSTox" "CCC(CO)NCCNC(CO)CC" "Cl.Cl" "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3" "AEUTYOVWOVBAKS-UHFFFAOYSA-N" FALSE TRUE 6800 4 5 "1070-42-4" "DTXSID00147863" "Ethanol, 2-chloro-, phosphite (2:1)" "EPA_DSSTox" "OP(OCCCl)OCCCl" "?" "InChI=1S/C4H9Cl2O3P/c5-1-3-8-10(7)9-4-2-6/h7H,1-4H2" "GGCXLVWDCPTFMN-UHFFFAOYSA-N" FALSE FALSE 260 2 3 "1070-70-8" "DTXSID6044779" "1,4-Butanediol diacrylate" "EPA_DSSTox" "C=CC(=O)OCCCCOC(=O)C=C" "?" "InChI=1S/C10H14O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-4H,1-2,5-8H2" "JHWGFJBTMHEZME-UHFFFAOYSA-N" FALSE FALSE 587 3 4 "1070-78-6" "DTXSID8051546" "1,1,1,3-Tetrachloropropane" "EPA_DSSTox" "ClCCC(Cl)(Cl)Cl" "?" "InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2" "UTACNSITJSJFHA-UHFFFAOYSA-N" FALSE FALSE 490 2 4 "107007-99-8" "DTXSID7049057" "Granisetron hydrochloride" "EPA_DSSTox" "CN1C2CC(CC1CCC2)NC(=O)C1=NN(C)C2C=CC=CC=21" "Cl" "InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)" "MFWNKCLOYSRHCJ-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "1071-22-3" "DTXSID0042329" "3-(Trichlorosilyl)propanenitrile" "EPA_DSSTox" "N#CCC[Si](Cl)(Cl)Cl" "?" "InChI=1S/C3H4Cl3NSi/c4-8(5,6)3-1-2-7/h1,3H2" "OLBGECWYBGXCNV-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "1071-27-8" "DTXSID5061455" "Butanenitrile, 4-(trichlorosilyl)-" "EPA_DSSTox" "N#CCCC[Si](Cl)(Cl)Cl" "?" "InChI=1S/C4H6Cl3NSi/c5-9(6,7)4-2-1-3-8/h1-2,4H2" "HMFFOEBLYHLRQN-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "1071-73-4" "DTXSID30147917" "Acetopropyl alcohol" "EPA_DSSTox" "CC(=O)CCCO" "?" "InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3" "JSHPTIGHEWEXRW-UHFFFAOYSA-N" FALSE TRUE 6400 4 5 "1071-83-6" "DTXSID1024122" "Glyphosate" "EPA_DSSTox" "OC(=O)CNCP(O)(O)=O" "?" "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)" "XDDAORKBJWWYJS-UHFFFAOYSA-N" FALSE TRUE 4873 3 5 "1071-93-8" "DTXSID0044361" "Hexanedihydrazide" "EPA_DSSTox" "NNC(=O)CCCCC(=O)NN" "?" "InChI=1S/C6H14N4O2/c7-9-5(11)3-1-2-4-6(12)10-8/h1-4,7-8H2,(H,9,11)(H,10,12)" "IBVAQQYNSHJXBV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1071-98-3" "DTXSID50147919" "Acetylenedicarbonitrile" "EPA_DSSTox" "N#CC#CC#N" "?" "InChI=1S/C4N2/c5-3-1-2-4-6" "ZEHZNAXXOOYTJM-UHFFFAOYSA-N" FALSE FALSE 441 2 4 "107187-05-3" "DTXSID7073773" "Hydrazinecarboxaldehyde, 2-[4-(hexyloxy)phenyl]-" "EPA_DSSTox" "CCCCCCOC1C=CC(=CC=1)NNC=O" "?" "InChI=1S/C13H20N2O2/c1-2-3-4-5-10-17-13-8-6-12(7-9-13)15-14-11-16/h6-9,11,15H,2-5,10H2,1H3,(H,14,16)" "YDDVYOZFHJAVBB-UHFFFAOYSA-N" FALSE FALSE 717 3 4 "1072-43-1" "DTXSID90870835" "Thiirane, 2-methyl-" "EPA_DSSTox" "CC1CS1" "?" "InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3" "MBNVSWHUJDDZRH-UHFFFAOYSA-N" FALSE FALSE 254 2 3 "1072-52-2" "DTXSID0024551" "1-Aziridineethanol" "EPA_DSSTox" "OCCN1CC1" "?" "InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2" "VYONOYYDEFODAJ-UHFFFAOYSA-N" FALSE FALSE 74 2 3 "107220-28-0" "DTXSID10891421" "Cevimeline hydrochloride" "EPA_DSSTox" "CC1OC2(CN3CCC2CC3)CS1" "Cl" "InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3" "WUTYZMFRCNBCHQ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1073-79-6" NA NA "Public_CrossChecked" "CC1CC(=O)CC(C)O1" "?" "InChI=1S/C7H12O2/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3" "FZXBJPDVINOGBR-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "1075-76-9" "DTXSID8051548" "3-Anilinopropionitrile" "EPA_DSSTox" "N#CCCNC1C=CC=CC=1" "?" "InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2" "FENJKTQEFUPECW-UHFFFAOYSA-N" FALSE TRUE 4700 3 5 "107534-96-3" "DTXSID9032113" "Tebuconazole" "EPA_DSSTox" "CC(C)(C)C(O)(CN1C=NC=N1)CCC1C=CC(Cl)=CC=1" "?" "InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3" "PXMNMQRDXWABCY-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "107551-67-7" "DTXSID20420180" "3-(3-tert-Butyl-4-hydroxyphenyl)propanoic acid" "EPA_DSSTox" "CC(C)(C)C1=CC(CCC(O)=O)=CC=C1O" "?" "InChI=1S/C13H18O3/c1-13(2,3)10-8-9(4-6-11(10)14)5-7-12(15)16/h4,6,8,14H,5,7H2,1-3H3,(H,15,16)" "FZQRSWHPNZTNQQ-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "1076-97-7" "DTXSID2038788" "1,4-Cyclohexanedicarboxylic acid" "EPA_DSSTox" "OC(=O)C1CCC(CC1)C(O)=O" "?" "InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)" "PXGZQGDTEZPERC-UHFFFAOYSA-N" FALSE FALSE 1903 3 4 "107707-39-1" "DTXSID00148214" "1-Piperazinecarboximidamide, N-(3,5-dichlorophenyl)-4-(2-methoxyphenyl)-, dihydrochloride" "EPA_DSSTox" "COC1C=CC=CC=1N1CCN(CC1)/C(/N)=N/C1C=C(Cl)C=C(Cl)C=1" "Cl.Cl" "InChI=1S/C18H20Cl2N4O/c1-25-17-5-3-2-4-16(17)23-6-8-24(9-7-23)18(21)22-15-11-13(19)10-14(20)12-15/h2-5,10-12H,6-9H2,1H3,(H2,21,22)" "CTQJQDJECZVMQZ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "107707-55-1" "DTXSID60148215" "1-Piperazinecarboximidamide, N-(3,4-dichlorophenyl)-4-(2-methoxyphenyl)-, dihydrochloride" "EPA_DSSTox" "COC1C=CC=CC=1N1CCN(CC1)/C(/N)=N/C1C=C(Cl)C(Cl)=CC=1" "Cl.Cl" "InChI=1S/C18H20Cl2N4O/c1-25-17-5-3-2-4-16(17)23-8-10-24(11-9-23)18(21)22-13-6-7-14(19)15(20)12-13/h2-7,12H,8-11H2,1H3,(H2,21,22)" "IJEPCVKPPXQPBQ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1078-19-9" "DTXSID6057617" "6-Methoxy-?1-?tetralone" "EPA_DSSTox" "COC1=CC2CCCC(=O)C=2C=C1" "?" "InChI=1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3" "MNALUTYMBUBKNX-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "107812-70-4" NA NA "Public_CrossChecked" "CC1N=C(C[P+](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)C(C(C=1C(=O)OCC)C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC" "[Cl-]" "InChI=1S/C37H36N2O6P/c1-4-44-36(40)33-26(3)38-32(35(37(41)45-5-2)34(33)27-16-15-17-28(24-27)39(42)43)25-46(29-18-9-6-10-19-29,30-20-11-7-12-21-30)31-22-13-8-14-23-31/h6-24,34-35H,4-5,25H2,1-3H3/q+1" "DVMMKGSKBYDTAM-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1079-26-1" NA NA "Public_CrossChecked" "NC1C=C2C(=CC=1)NC1CCCCC=12" "[Cl-]" "InChI=1S/C12H14N2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4,13H2" "POYRLWQLOUUKAY-UHFFFAOYSA-N" FALSE FALSE 374 2 4 "107934-68-9" "DTXSID60619152" "4,4'-(9H-Fluorene-9,9-diyl)bis(2-chloroaniline)" "EPA_DSSTox" "NC1C=CC(=CC=1Cl)C1(C2=CC=CC=C2C2=CC=CC=C12)C1C=C(Cl)C(N)=CC=1" "?" "InChI=1S/C25H18Cl2N2/c26-21-13-15(9-11-23(21)28)25(16-10-12-24(29)22(27)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25/h1-14H,28-29H2" "CIZUMWWHWPJAAK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "108-01-0" "DTXSID2020505" "Dimethylaminoethanol" "EPA_DSSTox" "CN(C)CCO" "?" "InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3" "UEEJHVSXFDXPFK-UHFFFAOYSA-N" FALSE FALSE 1192.95 3 4 "108-11-2" "DTXSID2026781" "4-Methyl-2-pentanol" "EPA_DSSTox" "CC(C)CC(C)O" "?" "InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3" "WVYWICLMDOOCFB-UHFFFAOYSA-N" FALSE TRUE 2590 3 5 "108-16-7" "DTXSID5031210" "Dimepranol" "EPA_DSSTox" "CC(O)CN(C)C" "?" "InChI=1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3" "NCXUNZWLEYGQAH-UHFFFAOYSA-N" FALSE FALSE 1739 3 4 "108-18-9" "DTXSID9025085" "Diisopropylamine" "EPA_DSSTox" "CC(C)NC(C)C" "?" "InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3" "UAOMVDZJSHZZME-UHFFFAOYSA-N" FALSE FALSE 310 2 4 "108-20-3" "DTXSID4021890" "Isopropyl ether" "EPA_DSSTox" "CC(C)OC(C)C" "?" "InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3" "ZAFNJMIOTHYJRJ-UHFFFAOYSA-N" FALSE TRUE 8470 4 5 "108-21-4" "DTXSID2025478" "Isopropyl acetate" "EPA_DSSTox" "CC(C)OC(C)=O" "?" "InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3" "JMMWKPVZQRWMSS-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "108-23-6" "DTXSID7026786" "Isopropyl chloroformate" "EPA_DSSTox" "CC(C)OC(=O)Cl" "?" "InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3" "IVRIRQXJSNCSPQ-UHFFFAOYSA-N" FALSE FALSE 468.3 2 4 "108-24-7" "DTXSID0024395" "Acetic anhydride" "EPA_DSSTox" "CC(=O)OC(C)=O" "?" "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" "WFDIJRYMOXRFFG-UHFFFAOYSA-N" FALSE FALSE 1780 3 4 "108-30-5" "DTXSID7021287" "Succinic anhydride" "EPA_DSSTox" "O=C1CCC(=O)O1" "?" "InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2" "RINCXYDBBGOEEQ-UHFFFAOYSA-N" FALSE FALSE 1510 3 4 "108-31-6" "DTXSID7024166" "2,5-Furandione" "EPA_DSSTox" "O=C1C=CC(=O)O1" "?" "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H" "FPYJFEHAWHCUMM-UHFFFAOYSA-N" FALSE FALSE 317.5 2 4 "108-35-0" "DTXSID8057932" "Pyrazothion" "EPA_DSSTox" "CC1=CC(=NN1)OP(=S)(OCC)OCC" "?" "InChI=1S/C8H15N2O3PS/c1-4-11-14(15,12-5-2)13-8-6-7(3)9-10-8/h6H,4-5H2,1-3H3,(H,9,10)" "NKADQNIAHIXOIZ-UHFFFAOYSA-N" TRUE FALSE 12 1 2 "108-38-3" "DTXSID6026298" "m-Xylene" "EPA_DSSTox" "CC1=CC(C)=CC=C1" "?" "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" "IVSZLXZYQVIEFR-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "108-39-4" "DTXSID6024200" "m-Cresol" "EPA_DSSTox" "CC1C=C(O)C=CC=1" "?" "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" "RLSSMJSEOOYNOY-UHFFFAOYSA-N" FALSE FALSE 242 2 3 "108-42-9" "DTXSID0024761" "3-Chloroaniline" "EPA_DSSTox" "NC1=CC(Cl)=CC=C1" "?" "InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2" "PNPCRKVUWYDDST-UHFFFAOYSA-N" FALSE FALSE 256 2 3 "108-43-0" "DTXSID4024800" "3-Chlorophenol" "EPA_DSSTox" "OC1=CC(Cl)=CC=C1" "?" "InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" "HORNXRXVQWOLPJ-UHFFFAOYSA-N" FALSE FALSE 570 3 4 "108-44-1" "DTXSID1026792" "3-Methylaniline" "EPA_DSSTox" "CC1=CC(N)=CC=C1" "?" "InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3" "JJYPMNFTHPTTDI-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "108-45-2" "DTXSID4021137" "1,3-Benzenediamine" "EPA_DSSTox" "NC1=CC(N)=CC=C1" "?" "InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2" "WZCQRUWWHSTZEM-UHFFFAOYSA-N" FALSE FALSE 280 2 3 "108-46-3" "DTXSID2021238" "Resorcinol" "EPA_DSSTox" "OC1=CC(O)=CC=C1" "?" "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" "GHMLBKRAJCXXBS-UHFFFAOYSA-N" FALSE FALSE 301 2 4 "108-47-4" "DTXSID2051556" "2,4-Dimethylpyridine" "EPA_DSSTox" "CC1C=C(C)N=CC=1" "?" "InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3" "JYYNAJVZFGKDEQ-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "108-50-9" "DTXSID5047619" "2,6-Dimethylpyrazine" "EPA_DSSTox" "CC1C=NC=C(C)N=1" "?" "InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3" "HJFZAYHYIWGLNL-UHFFFAOYSA-N" FALSE FALSE 880 3 4 "108-55-4" "DTXSID5044362" "Glutaric anhydride" "EPA_DSSTox" "O=C1CCCC(=O)O1" "?" "InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2" "VANNPISTIUFMLH-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "108-59-8" "DTXSID4029145" "Dimethyl malonate" "EPA_DSSTox" "COC(=O)CC(=O)OC" "?" "InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3" "BEPAFCGSDWSTEL-UHFFFAOYSA-N" FALSE TRUE 5331 4 5 "108-60-1" "DTXSID4020167" "bis(2-Chloro-1-methylethyl) ether" "EPA_DSSTox" "CC(CCl)OC(C)CCl" "?" "InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3" "QCFYJCYNJLBDRT-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "108-62-3" "DTXSID1034715" "Metaldehyde acetaldehyde tetramer" "EPA_DSSTox" "CC1OC(C)OC(C)OC(C)O1" "?" "InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3" "GKKDCARASOJPNG-UHFFFAOYSA-N" FALSE FALSE 227 2 3 "108-65-6" "DTXSID1026796" "1-Methoxy-2-propyl acetate" "EPA_DSSTox" "COCC(C)OC(C)=O" "?" "InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3" "LLHKCFNBLRBOGN-UHFFFAOYSA-N" FALSE TRUE 5155 4 5 "108-69-0" "DTXSID8026309" "3,5-Dimethylaniline" "EPA_DSSTox" "CC1=CC(N)=CC(C)=C1" "?" "InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3" "MKARNSWMMBGSHX-UHFFFAOYSA-N" FALSE FALSE 707 3 4 "108-70-3" "DTXSID8026195" "1,3,5-Trichlorobenzene" "EPA_DSSTox" "ClC1C=C(Cl)C=C(Cl)C=1" "?" "InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H" "XKEFYDZQGKAQCN-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "108-73-6" "DTXSID9048354" "1,3,5-Trihydroxybenzene" "EPA_DSSTox" "OC1C=C(O)C=C(O)C=1" "?" "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" "QCDYQQDYXPDABM-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "108-75-8" "DTXSID1051561" "2,4,6-Trimethylpyridine" "EPA_DSSTox" "CC1C=C(C)C=C(C)N=1" "?" "InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3" "BWZVCCNYKMEVEX-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "108-77-0" "DTXSID6026799" "2,4,6-Trichloro-s-triazine" "EPA_DSSTox" "ClC1N=C(Cl)N=C(Cl)N=1" "?" "InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1" "MGNCLNQXLYJVJD-UHFFFAOYSA-N" FALSE FALSE 315 2 4 "108-78-1" "DTXSID6020802" "Melamine" "EPA_DSSTox" "NC1N=C(N)N=C(N)N=1" "?" "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)" "JDSHMPZPIAZGSV-UHFFFAOYSA-N" FALSE TRUE 3160 3 5 "108-84-9" "DTXSID6051562" "1,3-Dimethylbutyl acetate" "EPA_DSSTox" "CC(C)CC(C)OC(C)=O" "?" "InChI=1S/C8H16O2/c1-6(2)5-7(3)10-8(4)9/h6-7H,5H2,1-4H3" "CPIVYSAVIPTCCX-UHFFFAOYSA-N" FALSE TRUE 6160 4 5 "108-86-1" "DTXSID5024637" "Bromobenzene" "EPA_DSSTox" "BrC1C=CC=CC=1" "?" "InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" "QARVLSVVCXYDNA-UHFFFAOYSA-N" FALSE TRUE 2383 3 5 "108-88-3" "DTXSID7021360" "Toluene" "EPA_DSSTox" "CC1C=CC=CC=1" "?" "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" "YXFVVABEGXRONW-UHFFFAOYSA-N" FALSE FALSE 636 3 4 "108-89-4" "DTXSID4021892" "4-Methylpyridine" "EPA_DSSTox" "CC1C=CN=CC=1" "?" "InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3" "FKNQCJSGGFJEIZ-UHFFFAOYSA-N" FALSE FALSE 440 2 4 "108-90-7" "DTXSID4020298" "Chlorobenzene" "EPA_DSSTox" "ClC1C=CC=CC=1" "?" "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" "MVPPADPHJFYWMZ-UHFFFAOYSA-N" FALSE FALSE 1110 3 4 "108-91-8" "DTXSID1023996" "Cyclohexylamine" "EPA_DSSTox" "NC1CCCCC1" "?" "InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" "PAFZNILMFXTMIY-UHFFFAOYSA-N" TRUE FALSE 11 1 2 "108-93-0" "DTXSID4021894" "Cyclohexanol" "EPA_DSSTox" "OC1CCCCC1" "?" "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" "HPXRVTGHNJAIIH-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "108-95-2" "DTXSID5021124" "Phenol" "EPA_DSSTox" "OC1C=CC=CC=1" "?" "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" "ISWSIDIOOBJBQZ-UHFFFAOYSA-N" FALSE FALSE 317 2 4 "108-98-5" "DTXSID7026811" "Benzenethiol" "EPA_DSSTox" "SC1C=CC=CC=1" "?" "InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" "RMVRSNDYEFQCLF-UHFFFAOYSA-N" TRUE FALSE 46 1 2 "108-99-6" "DTXSID9021897" "3-Methylpyridine" "EPA_DSSTox" "CC1C=NC=CC=1" "?" "InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" "ITQTTZVARXURQS-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "108001-60-1" "DTXSID20148357" "Troquidazole" "EPA_DSSTox" "N/C(=N\C1C2C=CC=CC=2N=CC=1[N+]([O-])=O)/N1CCOCC1" "?" "InChI=1S/C14H15N5O3/c15-14(18-5-7-22-8-6-18)17-13-10-3-1-2-4-11(10)16-9-12(13)19(20)21/h1-4,9H,5-8H2,(H2,15,16,17)" "UUJSXEHRMRPYEX-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "108050-54-0" "DTXSID5046011" "Tilmicosin" "EPA_DSSTox" "CN(C)C1C(O)C(OC(C)C1O)OC1C(CC(C)C(=O)C=CC(C)=CC(COC2OC(C)C(O)C(OC)C2OC)C(CC)OC(=O)CC(O)C1C)CCN1CC(C)CC(C)C1" "?" "InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3" "JTSDBFGMPLKDCD-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "1081-95-4" "DTXSID30148409" "ENT 27294" "EPA_DSSTox" "CC1(CSP(=O)(OCC)OCC)SCCS1" "?" "InChI=1S/C9H19O3PS3/c1-4-11-13(10,12-5-2)16-8-9(3)14-6-7-15-9/h4-8H2,1-3H3" "APVJSTCJOJGSPI-UHFFFAOYSA-N" TRUE FALSE 28 1 2 "1083-57-4" "DTXSID6020721" "3-Hydroxy-4-butyrophenetidide" "EPA_DSSTox" "CCOC1C=CC(=CC=1)NC(=O)CC(C)O" "?" "InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)" "LIAWQASKBFCRNR-UHFFFAOYSA-N" FALSE TRUE 7000 4 5 "1084-23-7" "DTXSID00148532" "3-Indazolinone, 4,5,6,7-tetrahydro-1-methyl-2-phenyl-" "EPA_DSSTox" "CN1C2CCCCC=2C(=O)N1C1C=CC=CC=1" "?" "InChI=1S/C14H16N2O/c1-15-13-10-6-5-9-12(13)14(17)16(15)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3" "DRMOBFBTSAFUGB-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "1084-65-7" "DTXSID9045346" "Meticrane" "EPA_DSSTox" "CC1=CC2CCCS(=O)(=O)C=2C=C1S(N)(=O)=O" "?" "InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)" "FNQQBFNIYODEMB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "108419-32-5" "DTXSID5029847" "Acetic acid, C7-9-branched alkyl esters, C8-rich" "EPA_DSSTox" "CCC(C)C(C)CCOC(C)=O" "?" "InChI=1S/C10H20O2/c1-5-8(2)9(3)6-7-12-10(4)11/h8-9H,5-7H2,1-4H3" "NCOFDUNMKGIVBQ-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "108427-72-1" "DTXSID90148546" "AS 35" "EPA_DSSTox" "CC(=O)C1C=CC(OCC2=CC=CN3C(=O)C(=CN=C32)C2=NNN=N2)=C(CCC)C=1O" "?" "InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)" "RVRGDCZGEKSIRW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1085-91-2" "DTXSID40148576" "Nafcaproic acid" "EPA_DSSTox" "CCC(CC)(C(O)=O)C1=CC=CC2C=CC=CC=21" "?" "InChI=1S/C16H18O2/c1-3-16(4-2,15(17)18)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3,(H,17,18)" "NONNPKGLUCHFEW-UHFFFAOYSA-N" FALSE FALSE 1080 3 4 "1085-98-9" "DTXSID5041851" "Dichlofluanid" "EPA_DSSTox" "CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1C=CC=CC=1" "?" "InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3" "WURGXGVFSMYFCG-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "108552-93-8" "DTXSID50148587" "Indazole, 3-((3-morpholinopropyl)amino)-" "EPA_DSSTox" "C(CCN1CCOCC1)NC1=NNC2C=CC=CC=21" "?" "InChI=1S/C14H20N4O/c1-2-5-13-12(4-1)14(17-16-13)15-6-3-7-18-8-10-19-11-9-18/h1-2,4-5H,3,6-11H2,(H2,15,16,17)" "NIYFKJYEUPPINB-UHFFFAOYSA-N" FALSE FALSE 912 3 4 "1086-02-8" "DTXSID7042358" "Pyridinitril" "EPA_DSSTox" "N#CC1=C(C(C#N)=C(Cl)N=C1Cl)C1C=CC=CC=1" "?" "InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H" "OVZITGHGWBXFEA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1087-06-5" NA NA "Public_CrossChecked" "COC1C=C(C=CC=1OCC(O)CO)C(=O)CC" "?" "InChI=1S/C13H18O5/c1-3-11(16)9-4-5-12(13(6-9)17-2)18-8-10(15)7-14/h4-6,10,14-15H,3,7-8H2,1-2H3" "SUTGJZFFEVGULT-UHFFFAOYSA-N" FALSE FALSE 1637 3 4 "1087-35-0" "DTXSID20148716" "Acetic acid, phenyl-, 2-benzylhydrazide" "EPA_DSSTox" "O=C(CC1C=CC=CC=1)NNCC1C=CC=CC=1" "?" "InChI=1S/C15H16N2O/c18-15(11-13-7-3-1-4-8-13)17-16-12-14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,17,18)" "DVAORCGVVIHETB-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "108731-70-0" "DTXSID1034921" "Fomesafen-sodium" "EPA_DSSTox" "CS(=O)(=O)NC(=O)C1C=C(C=CC=1[N+]([O-])=O)OC1C=CC(=CC=1Cl)C(F)(F)F" "[Na+]" "InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)" "BGZZWXTVIYUUEY-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "108828-56-4" "DTXSID60148750" "3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide" "EPA_DSSTox" "COC1C=CC(=CC=1C(=O)NCC1C=NC=CC=1)C(N)=O" "?" "InChI=1S/C15H15N3O3/c1-21-13-5-4-11(14(16)19)7-12(13)15(20)18-9-10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H2,16,19)(H,18,20)" "QWZWECXMQXZQOG-UHFFFAOYSA-N" FALSE FALSE 1725 3 4 "108912-17-0" NA NA "Public_CrossChecked" "COC(=O)C(C)C1C=CC(=CC=1)C1=CSC=C1" "?" "InChI=1S/C14H14O2S/c1-10(14(15)16-2)11-3-5-12(6-4-11)13-7-8-17-9-13/h3-10H,1-2H3" "WINXAKJYORVNHU-UHFFFAOYSA-N" FALSE TRUE 2330 3 5 "108929-04-0" "DTXSID1046502" "Epinastine hydrochloride" "EPA_DSSTox" "NC1=NCC2C3C=CC=CC=3CC3C=CC=CC=3N12" "Cl" "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)" "WHWZLSFABNNENI-UHFFFAOYSA-N" FALSE FALSE 192 2 3 "108935-06-4" "DTXSID40148778" "Benzoic acid, 2-((aminocarbonyl)oxy)-, 2,5-dichlorophenyl ester" "EPA_DSSTox" "NC(=O)OC1C=CC=CC=1C(=O)OC1C=C(Cl)C=CC=1Cl" "?" "InChI=1S/C14H9Cl2NO4/c15-8-5-6-10(16)12(7-8)20-13(18)9-3-1-2-4-11(9)21-14(17)19/h1-7H,(H2,17,19)" "SYIVIYLREXICPG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "108957-94-4" NA NA "Public_CrossChecked" "CCOC(=O)C(C)(C)OC1C=CC2CCC(=CC=2C=1)N1C=NC=C1" "?" "InChI=1S/C19H22N2O3/c1-4-23-18(22)19(2,3)24-17-8-6-14-5-7-16(11-15(14)12-17)21-10-9-20-13-21/h6,8-13H,4-5,7H2,1-3H3" "YDSOJJUBCARCDS-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "109-07-9" "DTXSID1021900" "2-Methylpiperazine" "EPA_DSSTox" "CC1CNCCN1" "?" "InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3" "JOMNTHCQHJPVAZ-UHFFFAOYSA-N" FALSE TRUE 2030 3 5 "109-15-9" "DTXSID6059364" "Propanoic acid, 2-methyl-, octyl ester" "EPA_DSSTox" "CCCCCCCCOC(=O)C(C)C" "?" "InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3" "PQCYCHFQWMNQRJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "109-16-0" "DTXSID3029607" "Triethylene glycol dimethacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C" "?" "InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3" "HWSSEYVMGDIFMH-UHFFFAOYSA-N" FALSE TRUE 10837 4 5 "109-19-3" "DTXSID9047621" "Butyl 3-methylbutanoate" "EPA_DSSTox" "CCCCOC(=O)CC(C)C" "?" "InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3" "AYWJSCLAAPJZEF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "109-29-5" "DTXSID4047622" "Oxacycloheptadecan-2-one" "EPA_DSSTox" "O=C1CCCCCCCCCCCCCCCO1" "?" "InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2" "LOKPJYNMYCVCRM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "109-46-6" "DTXSID8042187" "N,N'-Dibutylthiourea" "EPA_DSSTox" "CCCCNC(=S)NCCCC" "?" "InChI=1S/C9H20N2S/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)" "KFFQABQEJATQAT-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "109-52-4" "DTXSID7021655" "Pentanoic acid" "EPA_DSSTox" "CCCCC(O)=O" "?" "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" "NQPDZGIKBAWPEJ-UHFFFAOYSA-N" FALSE FALSE 1055 3 4 "109-55-7" "DTXSID5025102" "3-(Dimethylamino)propylamine" "EPA_DSSTox" "CN(C)CCCN" "?" "InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3" "IUNMPGNGSSIWFP-UHFFFAOYSA-N" FALSE FALSE 1870 3 4 "109-57-9" "DTXSID3024449" "Allylthiourea" "EPA_DSSTox" "C=CCNC(N)=S" "?" "InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)" "HTKFORQRBXIQHD-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "109-60-4" "DTXSID6021901" "Propyl acetate" "EPA_DSSTox" "CCCOC(C)=O" "?" "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" "YKYONYBAUNKHLG-UHFFFAOYSA-N" FALSE TRUE 9370 4 5 "109-66-0" "DTXSID2025846" "Pentane" "EPA_DSSTox" "CCCCC" "?" "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" "OFBQJSOFQDEBGM-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "109-67-1" "DTXSID7025849" "1-Pentene" "EPA_DSSTox" "CCCC=C" "?" "InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3" "YWAKXRMUMFPDSH-UHFFFAOYSA-N" FALSE TRUE 4597 3 5 "109-69-3" "DTXSID8020206" "1-Chlorobutane" "EPA_DSSTox" "CCCCCl" "?" "InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3" "VFWCMGCRMGJXDK-UHFFFAOYSA-N" FALSE TRUE 2670 3 5 "109-74-0" "DTXSID1026823" "Butanenitrile" "EPA_DSSTox" "CCCC#N" "?" "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" "KVNRLNFWIYMESJ-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "109-78-4" "DTXSID1025433" "3-Hydroxypropanenitrile" "EPA_DSSTox" "N#CCCO" "?" "InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2" "WSGYTJNNHPZFKR-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "109-83-1" "DTXSID5025603" "N-Methylethanolamine" "EPA_DSSTox" "CNCCO" "?" "InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3" "OPKOKAMJFNKNAS-UHFFFAOYSA-N" FALSE FALSE 1391 3 4 "109-86-4" "DTXSID5024182" "2-Methoxyethanol" "EPA_DSSTox" "COCCO" "?" "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" "XNWFRZJHXBZDAG-UHFFFAOYSA-N" FALSE TRUE 2257 3 5 "109-87-5" "DTXSID1025564" "Dimethoxymethane" "EPA_DSSTox" "COCOC" "?" "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" "NKDDWNXOKDWJAK-UHFFFAOYSA-N" FALSE TRUE 6423 4 5 "109-89-7" "DTXSID6021909" "Diethylamine" "EPA_DSSTox" "CCNCC" "?" "InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3" "HPNMFZURTQLUMO-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "109-94-4" "DTXSID6040117" "Ethyl formate" "EPA_DSSTox" "CCOC=O" "?" "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" "WBJINCZRORDGAQ-UHFFFAOYSA-N" FALSE FALSE 1850 3 4 "109-99-9" "DTXSID1021328" "Tetrahydrofuran" "EPA_DSSTox" "C1CCCO1" "?" "InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2" "WYURNTSHIVDZCO-UHFFFAOYSA-N" FALSE FALSE 1650 3 4 "109293-97-2" "DTXSID8034538" "Diflufenzopyr" "EPA_DSSTox" "CC(=NNC(=O)NC1C=C(F)C=C(F)C=1)C1N=CC=CC=1C(O)=O" "?" "InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)" "IRJQWZWMQCVOLA-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "1093653-57-6" "DTXSID30889269" "Butanal, 4-(heptyloxy)-3-methyl-" "EPA_DSSTox" "CCCCCCCOCC(C)CC=O" "?" "InChI=1S/C12H24O2/c1-3-4-5-6-7-10-14-11-12(2)8-9-13/h9,12H,3-8,10-11H2,1-2H3" "SUMGKDNQUWFTJW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1094-08-2" "DTXSID4045347" "Ethopropazine hydrochloride" "EPA_DSSTox" "CC(CN1C2C=CC=CC=2SC2C=CC=CC1=2)N(CC)CC" "Cl" "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3" "CDOZDBSBBXSXLB-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "109410-00-6" "DTXSID50148926" "Triethylamine, 2-(5-bromo-2-methoxybenzyloxy)-" "EPA_DSSTox" "COC1C=CC(Br)=CC=1COCCN(CC)CC" "?" "InChI=1S/C14H22BrNO2/c1-4-16(5-2)8-9-18-11-12-10-13(15)6-7-14(12)17-3/h6-7,10H,4-5,8-9,11H2,1-3H3" "NHFHSXGYQFGVOF-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "1095-90-5" "DTXSID2020501" "Methadone hydrochloride" "EPA_DSSTox" "CCC(=O)C(CC(C)N(C)C)(C1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3" "USSIQXCVUWKGNF-UHFFFAOYSA-N" TRUE FALSE 30 1 2 "109543-52-4" "DTXSID00148976" "Thiazolo(4,5-c)quinoline, 2-methyl-, monohydrochloride" "EPA_DSSTox" "CC1=NC2C=NC3C=CC=CC=3C=2S1" "Cl" "InChI=1S/C11H8N2S/c1-7-13-10-6-12-9-5-3-2-4-8(9)11(10)14-7/h2-6H,1H3" "WJDUOAAAWXDSHV-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "1097-57-0" "DTXSID90149018" "1-Imidazolidinecarboxylic acid, 2,5-dioxo-4,4-diphenyl-, ethyl ester" "EPA_DSSTox" "CCOC(=O)N1C(=O)NC(C2C=CC=CC=2)(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C18H16N2O4/c1-2-24-17(23)20-15(21)18(19-16(20)22,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,19,22)" "WAOIWRAOVPQJKC-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "109825-47-0" "DTXSID1073785" "2-(tert-Butyl)-N-(2,4-dinitrophenyl)-4,6-dinitroaniline" "EPA_DSSTox" "CC(C)(C)C1C=C(C=C(C=1NC1C=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C16H15N5O8/c1-16(2,3)11-6-10(19(24)25)8-14(21(28)29)15(11)17-12-5-4-9(18(22)23)7-13(12)20(26)27/h4-8,17H,1-3H3" "MRWCOHWHJMMLRM-UHFFFAOYSA-N" TRUE FALSE 2 1 1 "1099-87-2" "DTXSID00273954" "Sodium prasterone sulfate" "EPA_DSSTox" "CC12CCC(CC1=CCC1C2CCC2(C)C1CCC2=O)OS(O)(=O)=O" "[Na+]" "InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)" "CZWCKYRVOZZJNM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "109965-82-4" "DTXSID80149082" "Triethylamine, 2-(5-bromo-2-pentyloxybenzyloxy)-" "EPA_DSSTox" "CCCCCOC1C=CC(Br)=CC=1COCCN(CC)CC" "?" "InChI=1S/C18H30BrNO2/c1-4-7-8-12-22-18-10-9-17(19)14-16(18)15-21-13-11-20(5-2)6-3/h9-10,14H,4-8,11-13,15H2,1-3H3" "OKLNKVUJLBLOSU-UHFFFAOYSA-N" FALSE FALSE 320 2 4 "110-02-1" "DTXSID8026145" "Thiophene" "EPA_DSSTox" "C1=CC=CS1" "?" "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H" "YTPLMLYBLZKORZ-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "110-03-2" "DTXSID0026830" "2,5-Dimethylhexane-2,5-diol" "EPA_DSSTox" "CC(C)(O)CCC(C)(C)O" "?" "InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3" "ZWNMRZQYWRLGMM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "110-05-4" "DTXSID2024955" "Di-tert-butyl peroxide" "EPA_DSSTox" "CC(C)(C)OOC(C)(C)C" "?" "InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3" "LSXWFXONGKSEMY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "110-12-3" "DTXSID5021914" "5-Methyl-2-hexanone" "EPA_DSSTox" "CC(C)CCC(C)=O" "?" "InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3" "FFWSICBKRCICMR-UHFFFAOYSA-N" FALSE TRUE 2542 3 5 "110-13-4" "DTXSID8030138" "2,5-Hexanedione" "EPA_DSSTox" "CC(=O)CCC(C)=O" "?" "InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3" "OJVAMHKKJGICOG-UHFFFAOYSA-N" FALSE TRUE 2076 3 5 "110-15-6" "DTXSID6023602" "Butanedioic acid" "EPA_DSSTox" "OC(=O)CCC(O)=O" "?" "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "KDYFGRWQOYBRFD-UHFFFAOYSA-N" FALSE TRUE 2260 3 5 "110-18-9" "DTXSID5026122" "N,N,N',N'-Tetramethylethylenediamine" "EPA_DSSTox" "CN(C)CCN(C)C" "?" "InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3" "KWYHDKDOAIKMQN-UHFFFAOYSA-N" FALSE FALSE 268 2 3 "110-19-0" "DTXSID5026837" "Isobutyl acetate" "EPA_DSSTox" "CC(C)COC(C)=O" "?" "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" "GJRQTCIYDGXPES-UHFFFAOYSA-N" FALSE TRUE 13400 4 5 "110-21-4" "DTXSID6024628" "Biurea" "EPA_DSSTox" "NC(=O)NNC(N)=O" "?" "InChI=1S/C2H6N4O2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)" "ULUZGMIUTMRARO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "110-25-8" "DTXSID5042243" "Oleyl sarcosine" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(O)=O" "?" "InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)" "DIOYAVUHUXAUPX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "110-26-9" "DTXSID8025595" "N,N'-Methylenebisacrylamide" "EPA_DSSTox" "C=CC(=O)NCNC(=O)C=C" "?" "InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)" "ZIUHHBKFKCYYJD-UHFFFAOYSA-N" FALSE FALSE 390 2 4 "110-32-7" "DTXSID9073123" "Di(2-hexyloxyethyl) adipate" "EPA_DSSTox" "CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC" "?" "InChI=1S/C22H42O6/c1-3-5-7-11-15-25-17-19-27-21(23)13-9-10-14-22(24)28-20-18-26-16-12-8-6-4-2/h3-20H2,1-2H3" "BUOCZPSVAWQIOT-UHFFFAOYSA-N" FALSE TRUE 4290 3 5 "110-36-1" "DTXSID4038716" "Butyl myristate" "EPA_DSSTox" "CCCCCCCCCCCCCC(=O)OCCCC" "?" "InChI=1S/C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18(19)20-17-6-4-2/h3-17H2,1-2H3" "DHAZIUXMHRHVMP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "110-40-7" "DTXSID0021915" "Diethyl decanedioate" "EPA_DSSTox" "CCOC(=O)CCCCCCCCC(=O)OCC" "?" "InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3" "ONKUXPIBXRRIDU-UHFFFAOYSA-N" FALSE TRUE 14470 4 5 "110-41-8" "DTXSID9047629" "2-Methylundecanal" "EPA_DSSTox" "CCCCCCCCCC(C)C=O" "?" "InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3" "NFAVNWJJYQAGNB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "110-43-0" "DTXSID5021916" "2-Heptanone" "EPA_DSSTox" "CCCCCC(C)=O" "?" "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" "CATSNJVOTSVZJV-UHFFFAOYSA-N" FALSE FALSE 1670 3 4 "110-44-1" "DTXSID3021277" "Sorbic acid" "EPA_DSSTox" "CC=CC=CC(O)=O" "?" "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)" "WSWCOQWTEOXDQX-UHFFFAOYSA-N" FALSE TRUE 7360 4 5 "110-45-2" "DTXSID00861734" "Isoamyl formate" "EPA_DSSTox" "CC(C)CCOC=O" "?" "InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3" "XKYICAQFSCFURC-UHFFFAOYSA-N" FALSE TRUE 9840 4 5 "110-49-6" "DTXSID2025553" "2-Methoxyethyl acetate" "EPA_DSSTox" "COCCOC(C)=O" "?" "InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3" "XLLIQLLCWZCATF-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "110-51-0" "DTXSID1051569" "Pyridine--borane (1:1)" "EPA_DSSTox" "C1=CC=CC=N1" "B" "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" "JUJWROOIHBZHMG-UHFFFAOYSA-N" FALSE FALSE 95.4 2 3 "110-54-3" "DTXSID0021917" "n-Hexane" "EPA_DSSTox" "CCCCCC" "?" "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" "VLKZOEOYAKHREP-UHFFFAOYSA-N" FALSE TRUE 25000 4 5 "110-59-8" "DTXSID3026275" "Valeronitrile" "EPA_DSSTox" "CCCCC#N" "?" "InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3" "RFFFKMOABOFIDF-UHFFFAOYSA-N" FALSE FALSE 332 2 4 "110-60-1" "DTXSID4041107" "Putrescine" "EPA_DSSTox" "NCCCCN" "?" "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2" "KIDHWZJUCRJVML-UHFFFAOYSA-N" FALSE FALSE 463 2 4 "110-61-2" "DTXSID9026059" "Succinonitrile" "EPA_DSSTox" "N#CCCC#N" "?" "InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2" "IAHFWCOBPZCAEA-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "110-62-3" "DTXSID7021653" "Pentanal" "EPA_DSSTox" "CCCCC=O" "?" "InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3" "HGBOYTHUEUWSSQ-UHFFFAOYSA-N" FALSE TRUE 4581 3 5 "110-64-5" "DTXSID9026849" "2-Butene-1,4-diol" "EPA_DSSTox" "OCC=CCO" "?" "InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2" "ORTVZLZNOYNASJ-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "110-65-6" "DTXSID4021921" "2-Butyne-1,4-diol" "EPA_DSSTox" "OCC#CCO" "?" "InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2" "DLDJFQGPPSQZKI-UHFFFAOYSA-N" FALSE FALSE 104 2 3 "110-67-8" "DTXSID3026851" "3-Methoxypropionitrile" "EPA_DSSTox" "COCCC#N" "?" "InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3" "OOWFYDWAMOKVSF-UHFFFAOYSA-N" FALSE TRUE 4390 3 5 "110-68-9" "DTXSID9059389" "1-Butanamine, N-methyl-" "EPA_DSSTox" "CCCCNC" "?" "InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3" "QCOGKXLOEWLIDC-UHFFFAOYSA-N" FALSE FALSE 420 2 4 "110-71-4" "DTXSID0025286" "Ethylene glycol dimethyl ether" "EPA_DSSTox" "COCCOC" "?" "InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" "XTHFKEDIFFGKHM-UHFFFAOYSA-N" FALSE TRUE 5370 4 5 "110-74-7" "DTXSID3059391" "Formic acid, propyl ester" "EPA_DSSTox" "CCCOC=O" "?" "InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3" "KFNNIILCVOLYIR-UHFFFAOYSA-N" FALSE TRUE 3980 3 5 "110-75-8" "DTXSID0051570" "2-Chloroethyl vinyl ether" "EPA_DSSTox" "C=COCCCl" "?" "InChI=1S/C4H7ClO/c1-2-6-4-3-5/h2H,1,3-4H2" "DNJRKFKAFWSXSE-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "110-77-0" "DTXSID3059393" "Ethanol, 2-(ethylthio)-" "EPA_DSSTox" "CCSCCO" "?" "InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3" "LNRIEBFNWGMXKP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "110-80-5" "DTXSID7024087" "2-Ethoxyethanol" "EPA_DSSTox" "CCOCCO" "?" "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" "ZNQVEEAIQZEUHB-UHFFFAOYSA-N" FALSE FALSE 1519 3 4 "110-81-6" "DTXSID3051464" "Diethyl disulphide" "EPA_DSSTox" "CCSSCC" "?" "InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3" "CETBSQOFQKLHHZ-UHFFFAOYSA-N" FALSE TRUE 2030 3 5 "110-82-7" "DTXSID4021923" "Cyclohexane" "EPA_DSSTox" "C1CCCCC1" "?" "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" "XDTMQSROBMDMFD-UHFFFAOYSA-N" FALSE TRUE 12705 4 5 "110-83-8" "DTXSID9038717" "Cyclohexene" "EPA_DSSTox" "C1CCCC=C1" "?" "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" "HGCIXCUEYOPUTN-UHFFFAOYSA-N" FALSE FALSE 1946 3 4 "110-85-0" "DTXSID1021164" "Piperazine" "EPA_DSSTox" "C1CNCCN1" "?" "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2" "GLUUGHFHXGJENI-UHFFFAOYSA-N" FALSE FALSE 1975 3 4 "110-86-1" "DTXSID9021924" "Pyridine" "EPA_DSSTox" "C1=CC=CC=N1" "?" "InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H" "JUJWROOIHBZHMG-UHFFFAOYSA-N" FALSE FALSE 891 3 4 "110-89-4" "DTXSID6021165" "Piperidine" "EPA_DSSTox" "C1CCCCN1" "?" "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" "NQRYJNQNLNOLGT-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "110-91-8" "DTXSID2025688" "Morpholine" "EPA_DSSTox" "C1COCCN1" "?" "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" "YNAVUWVOSKDBBP-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "110-93-0" "DTXSID5021629" "6-Methyl-5-hepten-2-one" "EPA_DSSTox" "CC(C)=CCCC(C)=O" "?" "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" "UHEPJGULSIKKTP-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "110-94-1" "DTXSID2021654" "Pentanedioic acid" "EPA_DSSTox" "OC(=O)CCCC(O)=O" "?" "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)" "JFCQEDHGNNZCLN-UHFFFAOYSA-N" FALSE TRUE 6000 4 5 "110-95-2" "DTXSID9047469" "N,N,N',N'-Tetramethyl-1,3-propanediamine" "EPA_DSSTox" "CN(C)CCCN(C)C" "?" "InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3" "DMQSHEKGGUOYJS-UHFFFAOYSA-N" FALSE FALSE 624 3 4 "110-96-3" "DTXSID5025079" "Diisobutylamine" "EPA_DSSTox" "CC(C)CNCC(C)C" "?" "InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3" "NJBCRXCAPCODGX-UHFFFAOYSA-N" FALSE FALSE 258 2 3 "110-97-4" "DTXSID8020179" "Diisopropanolamine" "EPA_DSSTox" "CC(O)CNCC(C)O" "?" "InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3" "LVTYICIALWPMFW-UHFFFAOYSA-N" FALSE TRUE 4765 3 5 "110-98-5" "DTXSID7026863" "1,1'-Oxybis-2-propanol" "EPA_DSSTox" "CC(O)COCC(C)O" "?" "InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3" "AZUXKVXMJOIAOF-UHFFFAOYSA-N" FALSE TRUE 14800 4 5 "110-99-6" "DTXSID4041575" "Diglycolic acid" "EPA_DSSTox" "OC(=O)COCC(O)=O" "?" "InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "QEVGZEDELICMKH-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "11006-33-0" NA NA "Public_CrossChecked" "CC1(OC2OC(CO)C(O)C(O)(C2O)C(N)=O)C(OC(CO)C(O)C1O)OC(C(NC(=O)C1=NC(=NC(N)=C1C)C(CC(N)=O)NCC(N)C(N)=O)C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCC1=NC(CS1)C1=NC(=CS1)C(N)=O)C(C)=O)C1=CN=CN1" "?" "InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)" "QRBLKGHRWFGINE-UHFFFAOYSA-N" FALSE FALSE 649 3 4 "11011-72-6" "DTXSID10891345" "Bluensomycin" "EPA_DSSTox" "CC1OC(OC2C(NC(N)=N)C(O)C(OC(N)=O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2NC)C1(O)CO" "?" "InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)" "RQLDKUSQKQMFCN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "110147-48-3" NA NA "Public_CrossChecked" "CC(=O)C1=CC2=C(C=C1)SC1C=CC=CC=1N2CCCN1CCOCC1" "?" "InChI=1S/C21H24N2O2S/c1-16(24)17-7-8-21-19(15-17)23(18-5-2-3-6-20(18)26-21)10-4-9-22-11-13-25-14-12-22/h2-3,5-8,15H,4,9-14H2,1H3" "LHIVZMCFFLIJNK-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "110221-44-8" "DTXSID7046914" "Temocapril hydrochloride" "EPA_DSSTox" "CCOC(=O)C(CCC1C=CC=CC=1)NC1CSC(CN(CC(O)=O)C1=O)C1=CC=CS1" "Cl" "InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)" "FIQOFIRCTOWDOW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "110311-27-8" "DTXSID20149208" "Sulofenur" "EPA_DSSTox" "O=C(NC1C=CC(Cl)=CC=1)NS(=O)(=O)C1=CC2CCCC=2C=C1" "?" "InChI=1S/C16H15ClN2O3S/c17-13-5-7-14(8-6-13)18-16(20)19-23(21,22)15-9-4-11-2-1-3-12(11)10-15/h4-10H,1-3H2,(H2,18,19,20)" "JQJSFAJISYZPER-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1103234-56-5" "DTXSID80673054" "2,6-Difluoro-3-[(propane-1-sulfonyl)amino]benzoic acid" "EPA_DSSTox" "CCCS(=O)(=O)NC1=CC=C(F)C(C(O)=O)=C1F" "?" "InChI=1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15)" "RTAWCKGXCGSFJI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "11034-31-4" NA NA "Public_CrossChecked" "CC1(C(C2CCC1O2)C(O)=O)C(O)=O" "[Na+].[Na+]" "InChI=1S/C9H12O5/c1-9(8(12)13)5-3-2-4(14-5)6(9)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)" "XIUCRMDWTGSKBJ-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "110429-62-4" "DTXSID3034458" "Clethodim" "EPA_DSSTox" "CC(CC1CC(=O)C(C(O)=C1)C(CC)=NOCC=CCl)SCC" "?" "InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,10,12-13,17,20H,4-5,8-9,11H2,1-3H3" "IBWJPHRLICSYBI-UHFFFAOYSA-N" FALSE FALSE 1360 3 4 "110488-70-5" "DTXSID7034545" "Dimethomorph" "EPA_DSSTox" "COC1C=C(C=CC=1OC)C(=CC(=O)N1CCOCC1)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3" "QNBTYORWCCMPQP-UHFFFAOYSA-N" FALSE TRUE 3900 3 5 "110528-94-4" "DTXSID7074583" "1,3-Propanediaminium, 2-hydroxy-N1,N3-bis(2-hydroxyethyl)-N1,N1,N3,N3-tetramethyl-, chloride (1:2)" "EPA_DSSTox" "C[N+](C)(CC(O)C[N+](C)(C)CCO)CCO" "[Cl-].[Cl-]" "InChI=1S/C11H28N2O3/c1-12(2,5-7-14)9-11(16)10-13(3,4)6-8-15/h11,14-16H,5-10H2,1-4H3/q+2" "HFXVAKJGXLSTHX-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "110599-10-5" NA NA "Public_CrossChecked" "COC1=CC2C=CC(=CC=2C=C1)C(C)C(=O)OCCO" "?" "InChI=1S/C16H18O4/c1-11(16(18)20-8-7-17)12-3-4-14-10-15(19-2)6-5-13(14)9-12/h3-6,9-11,17H,7-8H2,1-2H3" "NYYKRAQUHNVACN-UHFFFAOYSA-N" FALSE FALSE 1720 3 4 "110599-11-6" NA NA "Public_CrossChecked" "COC1=CC2C=CC(=CC=2C=C1)C(C)C(=O)OCCOCCO" "?" "InChI=1S/C18H22O5/c1-13(18(20)23-10-9-22-8-7-19)14-3-4-16-12-17(21-2)6-5-15(16)11-14/h3-6,11-13,19H,7-10H2,1-2H3" "QGUVTSMJXSPZID-UHFFFAOYSA-N" FALSE FALSE 638 3 4 "11071-47-9" "DTXSID4029721" "Isooctene" "EPA_DSSTox" "CC(C)CCCC=C" "?" "InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3" "DFVOXRAAHOJJBN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "11077-03-5" NA NA "Public_CrossChecked" "CC12CC(C)CC(CCCCCCCC(O)CC3OC(O)(CC(O)C(C)C=CC(O)CCC(O)C(O)C4CC(O)C(O)C(CC(O)C(O)CC5OC(CC(O)C=CC=CCC(O)C(O)C(O)CC=CC(=C)CCC(O)C(O)C(O)C(C)CC6OC(C=CC(O)C(O)CC7CC8CC(O7)C(CCC7OC(CN)CC7O)O8)C(O)C(O)C6O)C(O)C(O)C5O)O4)C(O)C(O)C3O)(O1)OC2CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C1OC(CC(O)C(O)C(C)=CC(O)CC(C)C(=O)C(O)N=CCC(=O)NCCCO)C(O)C(O)C1O" "?" "InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,42,45,63-65,67-100,102-103,105-126,133-150,152-153,155-176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-41,43-44,46-61,130H2,2-8H3,(H,131,151)" "ZYEKEOWGXUWHNV-UHFFFAOYSA-N" TRUE FALSE NA 1 1 "110871-86-8" "DTXSID9023590" "Sparfloxacin" "EPA_DSSTox" "CC1CN(CC(C)N1)C1=C(F)C2=C(C(N)=C1F)C(=O)C(=CN2C1CC1)C(O)=O" "?" "InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)" "DZZWHBIBMUVIIW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "110882-70-7" "DTXSID80149406" "Acetamide, N-(6-chloro-5-nitro-2-pyridyl)-" "EPA_DSSTox" "CC(=O)NC1=CC=C(C(Cl)=N1)[N+]([O-])=O" "?" "InChI=1S/C7H6ClN3O3/c1-4(12)9-6-3-2-5(11(13)14)7(8)10-6/h2-3H,1H3,(H,9,10,12)" "KKTGQJSKUMYTQA-UHFFFAOYSA-N" FALSE FALSE 1938 3 4 "11096-42-7" NA NA "Public_CrossChecked" "CCCCCCCCCC1=CC=C(C=C1)OCCO" "II" "InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3" "KUXGUCNZFCVULO-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "11096-82-5" NA NA "Public_CrossChecked" "ClC1C=CC(C2=CC=C(Cl)C(Cl)=C2Cl)=C(Cl)C=1Cl" "?" "InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H" "BTAGRXWGMYTPBY-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "11097-59-9" "DTXSID9027730" "Aluminate (Al(OH)63-), (OC-6-11)-, magnesium carbonate hydroxide (2:6:1:4)" "EPA_DSSTox" "OC(O)=O" "[OH-].[OH-].[OH-].[OH-]" "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)" "BVKZGUZCCUSVTD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "111-01-3" "DTXSID0046513" "Squalane" "EPA_DSSTox" "CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C" "?" "InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3" "PRAKJMSDJKAYCZ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "111-10-4" NA NA "Public_CrossChecked" "COCCOC(=O)CCCCCCCC=CCCCCCCCC" "?" "InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)24-20-19-23-2/h10-11H,3-9,12-20H2,1-2H3" "UFARNTYYPHYLGN-UHFFFAOYSA-N" FALSE TRUE 11210 4 5 "111-13-7" "DTXSID4021927" "2-Octanone" "EPA_DSSTox" "CCCCCCC(C)=O" "?" "InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3" "ZPVFWPFBNIEHGJ-UHFFFAOYSA-N" TRUE FALSE 9 1 2 "111-14-8" "DTXSID2021600" "Heptanoic acid" "EPA_DSSTox" "CCCCCCC(O)=O" "?" "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)" "MNWFXJYAOYHMED-UHFFFAOYSA-N" FALSE TRUE 7000 4 5 "111-15-9" "DTXSID9021928" "2-Ethoxyethyl acetate" "EPA_DSSTox" "CCOCCOC(C)=O" "?" "InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3" "SVONRAPFKPVNKG-UHFFFAOYSA-N" FALSE TRUE 2700 3 5 "111-16-0" "DTXSID5021598" "Heptanedioic acid" "EPA_DSSTox" "OC(=O)CCCCCC(O)=O" "?" "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" "WLJVNTCWHIRURA-UHFFFAOYSA-N" FALSE TRUE 7000 4 5 "111-17-1" "DTXSID8044200" "Bis(2-carboxyethyl) sulfide" "EPA_DSSTox" "OC(=O)CCSCCC(O)=O" "?" "InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)" "ODJQKYXPKWQWNK-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "111-20-6" "DTXSID7026867" "Decanedioic acid" "EPA_DSSTox" "OC(=O)CCCCCCCCC(O)=O" "?" "InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)" "CXMXRPHRNRROMY-UHFFFAOYSA-N" FALSE TRUE 14375 4 5 "111-21-7" "DTXSID3026223" "Triethylene glycol diacetate" "EPA_DSSTox" "CC(=O)OCCOCCOCCOC(C)=O" "?" "InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3" "OVOUKWFJRHALDD-UHFFFAOYSA-N" FALSE TRUE 15594 4 5 "111-22-8" "DTXSID0051572" "Triethylene glycol dinitrate" "EPA_DSSTox" "[O-][N+](=O)OCCOCCOCCO[N+]([O-])=O" "?" "InChI=1S/C6H12N2O8/c9-7(10)15-5-3-13-1-2-14-4-6-16-8(11)12/h1-6H2" "AGCQZYRSTIRJFM-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "111-25-1" "DTXSID4021929" "1-Bromohexane" "EPA_DSSTox" "CCCCCCBr" "?" "InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3" "MNDIARAMWBIKFW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "111-26-2" "DTXSID3021930" "Hexylamine" "EPA_DSSTox" "CCCCCCN" "?" "InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3" "BMVXCPBXGZKUPN-UHFFFAOYSA-N" FALSE FALSE 670 3 4 "111-27-3" "DTXSID8021931" "1-Hexanol" "EPA_DSSTox" "CCCCCCO" "?" "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" "ZSIAUFGUXNUGDI-UHFFFAOYSA-N" FALSE TRUE 3210 3 5 "111-30-8" "DTXSID6025355" "Glutaraldehyde" "EPA_DSSTox" "O=CCCCC=O" "?" "InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2" "SXRSQZLOMIGNAQ-UHFFFAOYSA-N" FALSE FALSE 134 2 3 "111-31-9" "DTXSID0051574" "1-Hexanethiol" "EPA_DSSTox" "CCCCCCS" "?" "InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" "PMBXCGGQNSVESQ-UHFFFAOYSA-N" FALSE FALSE 1254 3 4 "111-34-2" "DTXSID5051575" "Butyl vinyl ether" "EPA_DSSTox" "CCCCOC=C" "?" "InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3" "UZKWTJUDCOPSNM-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "111-35-3" "DTXSID4073124" "3-Ethoxy-1-propanol" "EPA_DSSTox" "CCOCCCO" "?" "InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3" "XHMWPVBQGARKQM-UHFFFAOYSA-N" FALSE TRUE 7000 4 5 "111-36-4" "DTXSID6026872" "Butyl isocyanate" "EPA_DSSTox" "CCCCN=C=O" "?" "InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3" "HNHVTXYLRVGMHD-UHFFFAOYSA-N" FALSE FALSE 360 2 4 "111-41-1" "DTXSID7025423" "N-(Hydroxyethyl)ethylenediamine" "EPA_DSSTox" "NCCNCCO" "?" "InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2" "LHIJANUOQQMGNT-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "111-42-2" "DTXSID3021932" "Diethanolamine" "EPA_DSSTox" "OCCNCCO" "?" "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" "ZBCBWPMODOFKDW-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "111-45-5" "DTXSID0059401" "Ethanol, 2-(2-propenyloxy)-" "EPA_DSSTox" "C=CCOCCO" "?" "InChI=1S/C5H10O2/c1-2-4-7-5-3-6/h2,6H,1,3-5H2" "GCYHRYNSUGLLMA-UHFFFAOYSA-N" FALSE TRUE 3050 3 5 "111-46-6" "DTXSID8020462" "Diethylene glycol" "EPA_DSSTox" "OCCOCCO" "?" "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" "MTHSVFCYNBDYFN-UHFFFAOYSA-N" FALSE TRUE 12567.5 4 5 "111-48-8" "DTXSID6026878" "2,2'-Thiobisethanol" "EPA_DSSTox" "OCCSCCO" "?" "InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2" "YODZTKMDCQEPHD-UHFFFAOYSA-N" FALSE TRUE 6610 4 5 "111-49-9" "DTXSID1026879" "Hexamethyleneimine" "EPA_DSSTox" "C1CCCCCN1" "?" "InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" "ZSIQJIWKELUFRJ-UHFFFAOYSA-N" TRUE FALSE 20.7 1 2 "111-55-7" "DTXSID0026880" "1,2-Ethanediol diacetate" "EPA_DSSTox" "CC(=O)OCCOC(C)=O" "?" "InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3" "JTXMVXSTHSMVQF-UHFFFAOYSA-N" FALSE TRUE 6850 4 5 "111-61-5" "DTXSID5059406" "Ethyl stearate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC(=O)OCC" "?" "InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3" "MVLVMROFTAUDAG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "111-70-6" "DTXSID8021937" "1-Heptanol" "EPA_DSSTox" "CCCCCCCO" "?" "InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3" "BBMCTIGTTCKYKF-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "111-71-7" "DTXSID0021597" "Heptanal" "EPA_DSSTox" "CCCCCCC=O" "?" "InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3" "FXHGMKSSBGDXIY-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "111-73-9" "DTXSID10149439" "1-Butanol, 4-ethoxy-" "EPA_DSSTox" "CCOCCCCO" "?" "InChI=1S/C6H14O2/c1-2-8-6-4-3-5-7/h7H,2-6H2,1H3" "QRUOTIJTSNETKW-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "111-75-1" "DTXSID9059410" "Ethanol, 2-(butylamino)-" "EPA_DSSTox" "CCCCNCCO" "?" "InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3" "LJDSTRZHPWMDPG-UHFFFAOYSA-N" FALSE FALSE 1150 3 4 "111-76-2" "DTXSID1024097" "2-Butoxyethanol" "EPA_DSSTox" "CCCCOCCO" "?" "InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3" "POAOYUHQDCAZBD-UHFFFAOYSA-N" FALSE FALSE 470 2 4 "111-77-3" "DTXSID3025049" "Diethylene glycol monomethyl ether" "EPA_DSSTox" "COCCOCCO" "?" "InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3" "SBASXUCJHJRPEV-UHFFFAOYSA-N" FALSE TRUE 5500 4 5 "111-80-8" "DTXSID3047639" "Methyl 2-nonynoate" "EPA_DSSTox" "CCCCCCC#CC(=O)OC" "?" "InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3" "NTLJTUMJJWVCTL-UHFFFAOYSA-N" FALSE TRUE 2220 3 5 "111-81-9" "DTXSID5046566" "Methyl 10-undecenoate" "EPA_DSSTox" "COC(=O)CCCCCCCCC=C" "?" "InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3" "KISVAASFGZJBCY-UHFFFAOYSA-N" FALSE FALSE 1563 3 4 "111-82-0" "DTXSID5026889" "Methyl dodecanoate" "EPA_DSSTox" "CCCCCCCCCCCC(=O)OC" "?" "InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3" "UQDUPQYQJKYHQI-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "111-85-3" "DTXSID0021543" "1-Chlorooctane" "EPA_DSSTox" "CCCCCCCCCl" "?" "InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3" "CNDHHGUSRIZDSL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "111-86-4" "DTXSID8021939" "1-Octanamine" "EPA_DSSTox" "CCCCCCCCN" "?" "InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3" "IOQPZZOEVPZRBK-UHFFFAOYSA-N" FALSE FALSE 315 2 4 "111-87-5" "DTXSID7021940" "1-Octanol" "EPA_DSSTox" "CCCCCCCCO" "?" "InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" "KBPLFHHGFOOTCA-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "111-90-0" "DTXSID2021941" "2-(2-Ethoxyethoxy)ethanol" "EPA_DSSTox" "CCOCCOCCO" "?" "InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3" "XXJWXESWEXIICW-UHFFFAOYSA-N" FALSE TRUE 5570 4 5 "111-91-1" "DTXSID4023917" "Bis(2-chloroethoxy)methane" "EPA_DSSTox" "ClCCOCOCCCl" "?" "InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2" "NLXGURFLBLRZRO-UHFFFAOYSA-N" FALSE FALSE 65 2 3 "111-92-2" "DTXSID7024952" "N-Butyl-1-butanamine" "EPA_DSSTox" "CCCCNCCCC" "?" "InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3" "JQVDAXLFBXTEQA-UHFFFAOYSA-N" FALSE FALSE 189 2 3 "111-94-4" "DTXSID2041464" "3,3'-Iminobispropanenitrile" "EPA_DSSTox" "N#CCCNCCC#N" "?" "InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2" "SBAJRGRUGUQKAF-UHFFFAOYSA-N" FALSE TRUE 2700 3 5 "111-96-6" "DTXSID1024621" "Bis(2-methoxyethyl) ether" "EPA_DSSTox" "COCCOCCOC" "?" "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" "SBZXBUIDTXKZTM-UHFFFAOYSA-N" FALSE TRUE 4760 3 5 "111-97-7" "DTXSID9026899" "3,3'-Thiodipropionitrile" "EPA_DSSTox" "N#CCCSCCC#N" "?" "InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2" "NDVLTZFQVDXFAN-UHFFFAOYSA-N" FALSE TRUE 4210 3 5 "111038-37-0" NA NA "Public_CrossChecked" "CC(C)NCC(O)COC1C=CC(=CC=1)c1c(c(=O)oc2cc(ccc21)OC)C1C=CC=CC=1" "?" "InChI=1S/C28H29NO5/c1-18(2)29-16-21(30)17-33-22-11-9-20(10-12-22)26-24-14-13-23(32-3)15-25(24)34-28(31)27(26)19-7-5-4-6-8-19/h4-15,18,21,29-30H,16-17H2,1-3H3" "BLQSVYLPNWHPKH-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "111038-42-7" NA NA "Public_CrossChecked" "CC(C)NCC(O)COC1=CC=C(C=C1)C1=C(C2=CC=CC=C2)C(C)(C)OC2=CC(=CC=C12)OC" "?" "InChI=1S/C30H35NO4/c1-20(2)31-18-23(32)19-34-24-13-11-21(12-14-24)28-26-16-15-25(33-5)17-27(26)35-30(3,4)29(28)22-9-7-6-8-10-22/h6-17,20,23,31-32H,18-19H2,1-5H3" "WVDUMAJZPBMODC-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "111038-47-2" NA NA "Public_CrossChecked" "COC1=CC2OC(C)(C)C(C(C=2C=C1)C1C=CC(=CC=1)OCC1CO1)C1C=CC=CC=1" "?" "InChI=1S/C27H28O4/c1-27(2)26(19-7-5-4-6-8-19)25(23-14-13-21(28-3)15-24(23)31-27)18-9-11-20(12-10-18)29-16-22-17-30-22/h4-15,22,25-26H,16-17H2,1-3H3" "IISXXZMZLSKUTJ-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "1111-78-0" "DTXSID9027360" "Ammonium carbamate" "EPA_DSSTox" "NC(O)=O" "[NH4+]" "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)" "KXDHJXZQYSOELW-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "11115-82-5" "DTXSID60891416" "Enramycin" "EPA_DSSTox" "CCC(C)CCCCC=CC=CC(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(C)NC(=O)C(CC2CNC(N)=N2)NC(=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC2CNC(N)=N2)NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(CCCCN)C(=O)C(NC1=O)C1C=CC(O)=CC=1)C(C)O)C1C=CC(O)=CC=1)C1C=CC(O)=CC=1)C(C)O)C1C=CC(O)=CC=1)C1=CC(Cl)=C(O)C(Cl)=C1)C1C=CC(O)=CC=1" "?" "InChI=1S/C107H138Cl2N26O31/c1-7-51(2)17-12-10-8-9-11-13-19-76(144)120-74(47-77(145)146)92(152)126-80-55(6)166-102(162)86(60-28-38-68(143)39-29-60)132-88(148)52(3)117-90(150)73(46-63-49-116-104(112)119-63)124-106(164)134-100(160)84(61-43-69(108)87(147)70(109)44-61)128-93(153)75(50-136)123-97(157)81(56-20-30-64(139)31-21-56)127-91(151)72(45-62-48-115-103(111)118-62)122-89(149)71(18-16-41-114-105(113)163)121-94(154)78(53(4)137)125-98(158)82(57-22-32-65(140)33-23-57)130-99(159)83(58-24-34-66(141)35-25-58)129-95(155)79(54(5)138)133-107(165)135(42-15-14-40-110)101(161)85(131-96(80)156)59-26-36-67(142)37-27-59/h9,11,13,19-39,43-44,51-55,62-63,71-75,78-86,136-143,147H,7-8,10,12,14-18,40-42,45-50,110H2,1-6H3,(H,117,150)(H,120,144)(H,121,154)(H,122,149)(H,123,157)(H,125,158)(H,126,152)(H,127,151)(H,128,153)(H,129,155)(H,130,159)(H,131,156)(H,132,148)(H,133,165)(H,145,146)(H3,111,115,118)(H3,112,116,119)(H3,113,114,163)(H2,124,134,160,164)" "QKXQEKZXVMLAMO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "111199-28-1" "DTXSID70149531" "Thiazolo(4,5-c)quinoline, monohydrochloride" "EPA_DSSTox" "C1=NC2C=NC3C=CC=CC=3C=2S1" "Cl" "InChI=1S/C10H6N2S/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H" "OWHMGQJEHHCWCJ-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "111199-29-2" "DTXSID30149532" "Thiazolo(4,5-c)quinoline, monoethanesulfonate" "EPA_DSSTox" "C1=NC2C=NC3C=CC=CC=3C=2S1" "S(O)(=O)(=O)CC" "InChI=1S/C10H6N2S/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H" "OWHMGQJEHHCWCJ-UHFFFAOYSA-N" FALSE FALSE 290 2 3 "111223-26-8" "DTXSID80891418" "Ceronapril" "EPA_DSSTox" "NCCCCC(OP(O)(=O)CCCCC1C=CC=CC=1)C(=O)N1CCCC1C(O)=O" "?" "InChI=1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)" "IFYLTXNCFVRALQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "11126-42-4" NA NA "Public_CrossChecked" "ClC1C=C(C=C(Cl)C=1Cl)C1=C(Cl)C(Cl)=C(C=C1Cl)C1C=C(Cl)C=C(Cl)C=1Cl" "?" "InChI=1S/C18H5Cl9/c19-7-3-8(15(24)13(23)4-7)9-5-10(20)14(18(27)16(9)25)6-1-11(21)17(26)12(22)2-6/h1-5H" "PPBRFJLRPRQPEC-UHFFFAOYSA-N" FALSE TRUE 19200 4 5 "1113-01-5" "DTXSID40149583" "Phosphorodithioic acid, O,O-dimethyl S-carboxymethyl ester" "EPA_DSSTox" "COP(=S)(OC)SCC(O)=O" "?" "InChI=1S/C4H9O4PS2/c1-7-9(10,8-2)11-3-4(5)6/h3H2,1-2H3,(H,5,6)" "OGCAJUKWNJKZFV-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "1113-02-6" "DTXSID4037580" "Omethoate" "EPA_DSSTox" "CNC(=O)CSP(=O)(OC)OC" "?" "InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)" "PZXOQEXFMJCDPG-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "1113-10-6" "DTXSID0023115" "Guancydine" "EPA_DSSTox" "CCC(C)(C)N/C(/N)=N/C#N" "?" "InChI=1S/C7H14N4/c1-4-7(2,3)11-6(9)10-5-8/h4H2,1-3H3,(H3,9,10,11)" "VZVGEDRCVUKSEL-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "11138-60-6" "DTXSID9027734" "Decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate" "EPA_DSSTox" "CCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC" "?" "InChI=1S/C32H60O6/c1-5-9-12-15-16-19-22-25-31(35)38-28-32(8-4,26-36-29(33)23-20-17-13-10-6-2)27-37-30(34)24-21-18-14-11-7-3/h5-28H2,1-4H3" "SRVFLHGEWWJTBH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1114-71-2" "DTXSID8021199" "Pebulate" "EPA_DSSTox" "CCN(CCCC)C(=O)SCCC" "?" "InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3" "SGEJQUSYQTVSIU-UHFFFAOYSA-N" FALSE FALSE 921 3 4 "11141-17-6" "DTXSID0037497" "Azadirachtin" "EPA_DSSTox" "CC=C(C)C(=O)OC1CC(OC(C)=O)C2(COC3C2C21COC(O)(C2C(C)(C3O)C12OC1(C)C1CC2OC2OC=CC21O)C(=O)OC)C(=O)OC" "?" "InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3" "FTNJWQUOZFUQQJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "111453-32-8" "DTXSID40473936" "AGN-PC-00GZVS" "EPA_DSSTox" "NC1C(I)=C(C(=O)NCC(O)CO)C(I)=C(C=1I)C(O)=O" "?" "InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)" "URFBLIYCWAORDM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "111479-05-1" "DTXSID8057934" "Propaquizafop" "EPA_DSSTox" "CC(C)=NOCCOC(=O)C(C)OC1C=CC(=CC=1)OC1=CN=C2C=C(Cl)C=CC2=N1" "?" "InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3" "FROBCXTULYFHEJ-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "1115-70-4" "DTXSID9037246" "Metformin hydrochloride" "EPA_DSSTox" "[H]/N=C(\N)/N/C(=N/[H])/N(C)C" "Cl" "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" "XZWYZXLIPXDOLR-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "1115-84-0" "DTXSID80274005" "L-Methylmethionine sulfonium chloride" "EPA_DSSTox" "C[S+](C)CCC(N)C(O)=O" "[Cl-]" "InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1" "YDBYJHTYSHBBAU-UHFFFAOYSA-O" FALSE TRUE NA 4 5 "1116-54-7" "DTXSID7021027" "N-Nitrosodiethanolamine" "EPA_DSSTox" "OCCN(CCO)N=O" "?" "InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2" "YFCDLVPYFMHRQZ-UHFFFAOYSA-N" FALSE TRUE 7500 4 5 "111686-79-4" "DTXSID9045683" "Remacemide hydrochloride" "EPA_DSSTox" "CC(CC1C=CC=CC=1)(NC(=O)CN)C1C=CC=CC=1" "Cl" "InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)" "YSGASDXSLKIKOD-UHFFFAOYSA-N" FALSE FALSE 897 3 4 "111687-36-6" "DTXSID8029573" "Ferrate(1-), [[N,N'-1,3-propanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, ammonium, (OC-6-21)-" "EPA_DSSTox" "OC(=O)N(CC(O)=O)CCCN(C(O)=O)C(O)=O" "[Fe+3].[NH4+]" "InChI=1S/C8H12N2O8/c11-5(12)4-9(6(13)14)2-1-3-10(7(15)16)8(17)18/h1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)" "FTDFSULOBTXNTE-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "1117-55-1" "DTXSID8047636" "Hexyl octanoate" "EPA_DSSTox" "CCCCCCCC(=O)OCCCCCC" "?" "InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3" "PBGWNXWNCSSXCO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1117-86-8" "DTXSID9036646" "1,2-Octanediol" "EPA_DSSTox" "CCCCCCC(O)CO" "?" "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3" "AEIJTFQOBWATKX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "111753-73-2" "DTXSID00149721" "Satigrel" "EPA_DSSTox" "COC1C=CC(=CC=1)C(C1C=CC(=CC=1)OC)=C(CCC(O)=O)C#N" "?" "InChI=1S/C20H19NO4/c1-24-17-8-3-14(4-9-17)20(16(13-21)7-12-19(22)23)15-5-10-18(25-2)11-6-15/h3-6,8-11H,7,12H2,1-2H3,(H,22,23)" "GRVCTHTXJDYIHB-UHFFFAOYSA-N" FALSE FALSE 337 2 4 "111757-17-6" NA NA "Public_CrossChecked" "CCCN(CCC)C=NC1CC=CC(=O)N=1" "?" "InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5,7,10H,3-4,6,8-9H2,1-2H3" "PESCSXDFOZEXOI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1118-39-4" "DTXSID4047416" "2-methyl-6-methylideneoct-7-en-2-yl acetate" "EPA_DSSTox" "CC(=O)OC(C)(C)CCCC(=C)C=C" "?" "InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3" "DCXXKSXLKWAZNO-UHFFFAOYSA-N" FALSE TRUE 6300 4 5 "1118-92-9" "DTXSID9027364" "N,N-Dimethyloctanamide" "EPA_DSSTox" "CCCCCCCC(=O)N(C)C" "?" "InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3" "VHRUBWHAOUIMDW-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "111855-65-3" "DTXSID90149750" "Undecanoic acid, 11-(((2-benzoyl-4-chlorophenyl)sulfonyl)amino)-" "EPA_DSSTox" "OC(=O)CCCCCCCCCCNS(=O)(=O)C1C=CC(Cl)=CC=1C(=O)C1C=CC=CC=1" "?" "InChI=1S/C24H30ClNO5S/c25-20-15-16-22(21(18-20)24(29)19-12-8-7-9-13-19)32(30,31)26-17-11-6-4-2-1-3-5-10-14-23(27)28/h7-9,12-13,15-16,18,26H,1-6,10-11,14,17H2,(H,27,28)" "QPBVNXQLWDMODP-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "111856-34-9" "DTXSID70149753" "Benzenesulfonamide, 2-benzoyl-N-(3-(4-morpholinyl)propyl)-4-nitro-" "EPA_DSSTox" "[O-][N+](=O)C1=CC(=C(C=C1)S(=O)(=O)NCCCN1CCOCC1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C20H23N3O6S/c24-20(16-5-2-1-3-6-16)18-15-17(23(25)26)7-8-19(18)30(27,28)21-9-4-10-22-11-13-29-14-12-22/h1-3,5-8,15,21H,4,9-14H2" "GZSDUSAOJIOEBM-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1119-34-2" "DTXSID20883650" "L-Arginine, hydrochloride (1:1)" "EPA_DSSTox" "NC(=N)NCCCC(N)C(O)=O" "Cl" "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" "ODKSFYDXXFIFQN-UHFFFAOYSA-N" FALSE TRUE 12000 4 5 "1119-97-7" "DTXSID0044367" "Tetradonium bromide" "EPA_DSSTox" "CCCCCCCCCCCCCC[N+](C)(C)C" "[Br-]" "InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1" "GLFDLEXFOHUASB-UHFFFAOYSA-N" FALSE TRUE 3900 3 5 "111988-49-9" "DTXSID7034961" "Thiacloprid" "EPA_DSSTox" "N#CN=C1SCCN1CC1C=CC(Cl)=NC=1" "?" "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2" "HOKKPVIRMVDYPB-UHFFFAOYSA-N" FALSE FALSE 285 2 3 "112-02-7" "DTXSID6026901" "Hexadecyl trimethyl ammonium chloride" "EPA_DSSTox" "CCCCCCCCCCCCCCCC[N+](C)(C)C" "[Cl-]" "InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1" "RLGQACBPNDBWTB-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "112-05-0" "DTXSID3021641" "Nonanoic acid" "EPA_DSSTox" "CCCCCCCCC(O)=O" "?" "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)" "FBUKVWPVBMHYJY-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "112-06-1" "DTXSID9047124" "Heptyl acetate" "EPA_DSSTox" "CCCCCCCOC(C)=O" "?" "InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3" "ZCZSIDMEHXZRLG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-07-2" "DTXSID1026904" "2-Butoxyethyl acetate" "EPA_DSSTox" "CCCCOCCOC(C)=O" "?" "InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3" "NQBXSWAWVZHKBZ-UHFFFAOYSA-N" FALSE FALSE 1880 3 4 "112-11-8" "DTXSID9059412" "9-Octadecenoic acid (9Z)-, 1-methylethyl ester" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCC(=O)OC(C)C" "?" "InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3" "PZQSQRCNMZGWFT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "112-12-9" "DTXSID2021943" "2-Undecanone" "EPA_DSSTox" "CCCCCCCCCC(C)=O" "?" "InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" "KYWIYKKSMDLRDC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-14-1" "DTXSID8044202" "Octyl acetate" "EPA_DSSTox" "CCCCCCCCOC(C)=O" "?" "InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3" "YLYBTZIQSIBWLI-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "112-17-4" "DTXSID8047189" "Decyl acetate" "EPA_DSSTox" "CCCCCCCCCCOC(C)=O" "?" "InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3" "NUPSHWCALHZGOV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-25-4" "DTXSID1026908" "2-(Hexyloxy)ethanol" "EPA_DSSTox" "CCCCCCOCCO" "?" "InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3" "UPGSWASWQBLSKZ-UHFFFAOYSA-N" FALSE FALSE 830 3 4 "112-26-5" "DTXSID8047000" "1,2-Bis(2-chloroethoxy)ethane" "EPA_DSSTox" "ClCCOCCOCCCl" "?" "InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2" "AGYUOJIYYGGHKV-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "112-27-6" "DTXSID4021393" "Triethylene glycol" "EPA_DSSTox" "OCCOCCOCCO" "?" "InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" "ZIBGPFATKBEMQZ-UHFFFAOYSA-N" FALSE TRUE 17000 4 5 "112-29-8" "DTXSID9051581" "1-Bromodecane" "EPA_DSSTox" "CCCCCCCCCCBr" "?" "InChI=1S/C10H21Br/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3" "MYMSJFSOOQERIO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "112-31-2" "DTXSID4021553" "Decanal" "EPA_DSSTox" "CCCCCCCCCC=O" "?" "InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" "KSMVZQYAVGTKIV-UHFFFAOYSA-N" FALSE TRUE 3730 3 5 "112-34-5" "DTXSID8021519" "2-(2-Butoxyethoxy)ethanol" "EPA_DSSTox" "CCCCOCCOCCO" "?" "InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3" "OAYXUHPQHDHDDZ-UHFFFAOYSA-N" FALSE TRUE 5080 4 5 "112-35-6" "DTXSID5026912" "2-[2-(2-Methoxyethoxy)ethoxy]ethanol" "EPA_DSSTox" "COCCOCCOCCO" "?" "InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3" "JLGLQAWTXXGVEM-UHFFFAOYSA-N" FALSE TRUE 11300 4 5 "112-36-7" "DTXSID3025047" "Diethylene glycol diethyl ether" "EPA_DSSTox" "CCOCCOCCOCC" "?" "InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3" "RRQYJINTUHWNHW-UHFFFAOYSA-N" FALSE TRUE 4970 3 5 "112-38-9" "DTXSID8035001" "10-Undecenoic acid" "EPA_DSSTox" "C=CCCCCCCCCC(O)=O" "?" "InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)" "FRPZMMHWLSIFAZ-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "112-40-3" "DTXSID0026913" "Dodecane" "EPA_DSSTox" "CCCCCCCCCCCC" "?" "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" "SNRUBQQJIBEYMU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-43-6" "DTXSID4059419" "10-Undecen-1-ol" "EPA_DSSTox" "C=CCCCCCCCCCO" "?" "InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2" "GIEMHYCMBGELGY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-44-7" "DTXSID4021688" "Undecanal" "EPA_DSSTox" "CCCCCCCCCCC=O" "?" "InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3" "KMPQYAYAQWNLME-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-45-8" "DTXSID3037757" "Undec-10-enal" "EPA_DSSTox" "C=CCCCCCCCCC=O" "?" "InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2" "OFHHDSQXFXLTKC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-48-1" "DTXSID5074268" "Ethylene glycol dibutyl ether" "EPA_DSSTox" "CCCCOCCOCCCC" "?" "InChI=1S/C10H22O2/c1-3-5-7-11-9-10-12-8-6-4-2/h3-10H2,1-2H3" "GDXHBFHOEYVPED-UHFFFAOYSA-N" FALSE TRUE 3250 3 5 "112-50-5" "DTXSID3024368" "2-[2-(2-Ethoxyethoxy)ethoxy]ethanol" "EPA_DSSTox" "CCOCCOCCOCCO" "?" "InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3" "WFSMVVDJSNMRAR-UHFFFAOYSA-N" FALSE TRUE 7750 4 5 "112-53-8" "DTXSID5026918" "1-Dodecanol" "EPA_DSSTox" "CCCCCCCCCCCCO" "?" "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" "LQZZUXJYWNFBMV-UHFFFAOYSA-N" FALSE TRUE 12800 4 5 "112-56-1" "DTXSID6024674" "2-(2-Butoxyethoxy)ethyl thiocyanate" "EPA_DSSTox" "CCCCOCCOCCSC#N" "?" "InChI=1S/C9H17NO2S/c1-2-3-4-11-5-6-12-7-8-13-9-10/h2-8H2,1H3" "JVGPVVUTUMQJKL-UHFFFAOYSA-N" FALSE FALSE 90 2 3 "112-57-2" "DTXSID7026108" "Tetraethylenepentamine" "EPA_DSSTox" "NCCNCCNCCNCCN" "?" "InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2" "FAGUFWYHJQFNRV-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "112-59-4" "DTXSID4026921" "2-[2-(Hexyloxy)ethoxy]ethanol" "EPA_DSSTox" "CCCCCCOCCOCCO" "?" "InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3" "GZMAAYIALGURDQ-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "112-61-8" "DTXSID2047640" "Methyl stearate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC(=O)OC" "?" "InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3" "HPEUJPJOZXNMSJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "112-69-6" "DTXSID9026924" "Dimethylcetylamine" "EPA_DSSTox" "CCCCCCCCCCCCCCCCN(C)C" "?" "InChI=1S/C18H39N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h4-18H2,1-3H3" "NHLUVTZJQOJKCC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "112-70-9" "DTXSID2021947" "1-Tridecanol" "EPA_DSSTox" "CCCCCCCCCCCCCO" "?" "InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3" "XFRVVPUIAFSTFO-UHFFFAOYSA-N" FALSE TRUE 17200 4 5 "112-72-1" "DTXSID9026926" "1-Tetradecanol" "EPA_DSSTox" "CCCCCCCCCCCCCCO" "?" "InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3" "HLZKNKRTKFSKGZ-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "112-75-4" "DTXSID4026927" "N,N-Dimethyltetradecylamine" "EPA_DSSTox" "CCCCCCCCCCCCCCN(C)C" "?" "InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3" "SFBHPFQSSDCYSL-UHFFFAOYSA-N" FALSE FALSE 1320 3 4 "112-76-5" "DTXSID9051583" "Octadecanoyl chloride" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC(=O)Cl" "?" "InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3" "WTBAHSZERDXKKZ-UHFFFAOYSA-N" FALSE TRUE 7500 4 5 "112-82-3" "DTXSID2049397" "Hexadecane,1-bromo-" "EPA_DSSTox" "CCCCCCCCCCCCCCCCBr" "?" "InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3" "HNTGIJLWHDPAFN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "112-84-5" "DTXSID4026929" "Erucamide" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCCCCCC(N)=O" "?" "InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)" "UAUDZVJPLUQNMU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "112-85-6" "DTXSID3026930" "Docosanoic acid" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCCCCC(O)=O" "?" "InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)" "UKMSUNONTOPOIO-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "112-91-4" "DTXSID3026934" "9-Octadecenenitrile, (9Z)-" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCC#N" "?" "InChI=1S/C18H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3" "UIAMCVSNZQYIQS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-92-5" "DTXSID8026935" "1-Octadecanol" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCO" "?" "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" "GLDOVTGHNKAZLK-UHFFFAOYSA-N" FALSE TRUE 20000 4 5 "112-95-8" "DTXSID1025227" "Eicosane" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCCC" "?" "InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3" "CBFCDTFDPHXCNY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112-98-1" "DTXSID3059424" "5,8,11,14,17-Pentaoxaheneicosane" "EPA_DSSTox" "CCCCOCCOCCOCCOCCOCCCC" "?" "InChI=1S/C16H34O5/c1-3-5-7-17-9-11-19-13-15-21-16-14-20-12-10-18-8-6-4-2/h3-16H2,1-2H3" "MQGIBEAIDUOVOH-UHFFFAOYSA-N" FALSE TRUE 6500 4 5 "1120-10-1" "DTXSID20149804" "Nonanoic acid, 9-chloro-" "EPA_DSSTox" "OC(=O)CCCCCCCCCl" "?" "InChI=1S/C9H17ClO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)" "DFJLDESPZKERQH-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "1120-21-4" "DTXSID9021689" "Undecane" "EPA_DSSTox" "CCCCCCCCCCC" "?" "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" "RSJKGSCJYJTIGS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1120-24-7" "DTXSID1049566" "Decyldimethylamine" "EPA_DSSTox" "CCCCCCCCCCN(C)C" "?" "InChI=1S/C12H27N/c1-4-5-6-7-8-9-10-11-12-13(2)3/h4-12H2,1-3H3" "YWWNNLPSZSEZNZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1120-71-4" "DTXSID8021195" "1,3-Propane sultone" "EPA_DSSTox" "O=S1(=O)CCCO1" "?" "InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2" "FSSPGSAQUIYDCN-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "1121-07-9" "DTXSID40149902" "2,5-Pyrrolidinedione, 1-methyl-" "EPA_DSSTox" "CN1C(=O)CCC1=O" "?" "InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3" "KYEACNNYFNZCST-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "112143-77-8" "DTXSID7023980" "Chlorsulfuron" "EPA_DSSTox" "CC1N=C(N=C(NC(=O)NS(=O)(=O)C2C=CC=CC=2Cl)N=1)OC" "?" "InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)" "VJYIFXVZLXQVHO-UHFFFAOYSA-N" FALSE TRUE 9366 4 5 "112143-82-5" "DTXSID5034307" "Triazamate" "EPA_DSSTox" "CN(C)C(=O)N1N=C(N=C1SCC(=O)OCC)C(C)(C)C" "?" "InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3" "NKNFWVNSBIXGLL-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1122-58-3" "DTXSID0044369" "N,N-dimethylpyridin-4-amine" "EPA_DSSTox" "CN(C)C1C=CN=CC=1" "?" "InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3" "VHYFNPMBLIVWCW-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "1122-62-9" "DTXSID7024409" "2-Acetylpyridine" "EPA_DSSTox" "CC(=O)C1=CC=CC=N1" "?" "InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3" "AJKVQEKCUACUMD-UHFFFAOYSA-N" FALSE TRUE 2280 3 5 "112226-61-6" "DTXSID4032619" "Halofenozide" "EPA_DSSTox" "CC(C)(C)N(NC(=O)C1C=CC(Cl)=CC=1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)" "CNKHSLKYRMDDNQ-UHFFFAOYSA-N" FALSE TRUE 2850 3 5 "112281-77-3" "DTXSID8034956" "Tetraconazole" "EPA_DSSTox" "FC(F)C(F)(F)OCC(CN1C=NC=N1)C1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2" "LQDARGUHUSPFNL-UHFFFAOYSA-N" FALSE FALSE 1031 3 4 "1123-25-7" "DTXSID10149979" "1-Methylcyclohexanecarboxylic acid" "EPA_DSSTox" "CC1(CCCCC1)C(O)=O" "?" "InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)" "REHQLKUNRPCYEW-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1123-85-9" "DTXSID8037756" "2-Phenylpropan-1-ol" "EPA_DSSTox" "CC(CO)C1C=CC=CC=1" "?" "InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3" "RNDNSYIPLPAXAZ-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "112344-52-2" "DTXSID70874896" "FLOBUFEN" "EPA_DSSTox" "CC(CC(=O)C1C=CC(=CC=1)C1=CC=C(F)C=C1F)C(O)=O" "?" "InChI=1S/C17H14F2O3/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19/h2-7,9-10H,8H2,1H3,(H,21,22)" "FIKVYIRIUOFLLR-UHFFFAOYSA-N" FALSE FALSE 134 2 3 "1124-11-4" "DTXSID6047070" "Tetramethylpyrazine" "EPA_DSSTox" "CC1N=C(C)C(C)=NC=1C" "?" "InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3" "FINHMKGKINIASC-UHFFFAOYSA-N" FALSE FALSE 1910 3 4 "1124-33-0" "DTXSID9041524" "4-Nitropyridine-1-oxide" "EPA_DSSTox" "[O-][N+]1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H" "RXKNNAKAVAHBNK-UHFFFAOYSA-N" FALSE FALSE 107 2 3 "1124-54-5" "DTXSID20150031" "Carbamic acid, cyclohexyl ester" "EPA_DSSTox" "NC(=O)OC1CCCCC1" "?" "InChI=1S/C7H13NO2/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)" "AUELWJRRASQDKI-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "112457-95-1" NA NA "Public_CrossChecked" "O=C1C2C(C3CC2CC3)C(=O)N1CCCCN1CCN(CC1)C1N=CC=CN=1" "C(C(=O)O)C(CC(=O)O)(C(=O)O)O" "InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2" "CEIJFEGBUDEYSX-UHFFFAOYSA-N" FALSE FALSE 590 3 4 "1125-85-5" NA NA "Public_CrossChecked" "O=C1NCC2C=CC=CC=2O1" "?" "InChI=1S/C8H7NO2/c10-8-9-5-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,9,10)" "OOYREISBUILOLV-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "1125-88-8" "DTXSID5061538" "Benzene, (dimethoxymethyl)-" "EPA_DSSTox" "COC(OC)C1C=CC=CC=1" "?" "InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3" "HEVMDQBCAHEHDY-UHFFFAOYSA-N" FALSE FALSE 1220 3 4 "1126-78-9" "DTXSID9044370" "N-Butylaniline" "EPA_DSSTox" "CCCCNC1C=CC=CC=1" "?" "InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3" "VSHTWPWTCXQLQN-UHFFFAOYSA-N" FALSE FALSE 1620 3 4 "112668-63-0" "DTXSID40150134" "4H-Pyrido(1,2-a)pyrimidine-3-acetic acid, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-4-oxo-" "EPA_DSSTox" "CC(=O)C1C=CC(OCC2=CC=CN3C2=NC=C(CC(O)=O)C3=O)=C(CCC)C=1O" "?" "InChI=1S/C22H22N2O6/c1-3-5-17-18(8-7-16(13(2)25)20(17)28)30-12-14-6-4-9-24-21(14)23-11-15(22(24)29)10-19(26)27/h4,6-9,11,28H,3,5,10,12H2,1-2H3,(H,26,27)" "AHEKJZJJBQLTDU-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "112668-65-2" "DTXSID00150135" "4H-Pyrido(1,2-a)pyrimidine-3-propanoic acid, 9-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)-4-oxo-" "EPA_DSSTox" "CC(=O)C1C=CC(OCC2=CC=CN3C2=NC=C(CCC(O)=O)C3=O)=C(CCC)C=1O" "?" "InChI=1S/C23H24N2O6/c1-3-5-18-19(9-8-17(14(2)26)21(18)29)31-13-16-6-4-11-25-22(16)24-12-15(23(25)30)7-10-20(27)28/h4,6,8-9,11-12,29H,3,5,7,10,13H2,1-2H3,(H,27,28)" "NMGAUISTCJYFBC-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "112733-06-9" "DTXSID0047296" "Zenarestat" "EPA_DSSTox" "OC(=O)CN1C2C=C(Cl)C=CC=2C(=O)N(CC2C=CC(Br)=CC=2F)C1=O" "?" "InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)" "SXONDGSPUVNZLO-UHFFFAOYSA-N" FALSE TRUE 4250 3 5 "1128-08-1" "DTXSID4051584" "Dihydrojasmone" "EPA_DSSTox" "CC1CCC(=O)C=1CCCCC" "?" "InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3" "YCIXWYOBMVNGTB-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "112881-58-0" "DTXSID00150195" "1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxamide, 4,5-dihydro-N,N,N',N',N'',N''-hexamethyl-4,5-dioxo-" "EPA_DSSTox" "CN(C)C(=O)C1=CC2=C(N1)C1C(=NC(=CC=1C(=O)N(C)C)C(=O)N(C)C)C(=O)C2=O" "?" "InChI=1S/C20H21N5O5/c1-23(2)18(28)9-7-11(19(29)24(3)4)22-15-13(9)14-10(16(26)17(15)27)8-12(21-14)20(30)25(5)6/h7-8,21H,1-6H3" "MQJRXCAANWGXFK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1129-41-5" "DTXSID8057938" "Metolcarb" "EPA_DSSTox" "CC1C=C(C=CC=1)O/C(/O)=N/C" "?" "InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)" "VOEYXMAFNDNNED-UHFFFAOYSA-N" FALSE FALSE 268 2 3 "1129-42-6" "DTXSID00883658" "Urea, N-(hexahydro-6-methyl-2-oxo-4-pyrimidinyl)-" "EPA_DSSTox" "CC1CC(NC(N)=O)NC(=O)N1" "?" "InChI=1S/C6H12N4O2/c1-3-2-4(9-5(7)11)10-6(12)8-3/h3-4H,2H2,1H3,(H3,7,9,11)(H2,8,10,12)" "CZAUMIGWDFREBR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "113-00-8" "DTXSID0023117" "Guanidine" "EPA_DSSTox" "NC(N)=N" "?" "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)" "ZRALSGWEFCBTJO-UHFFFAOYSA-N" FALSE FALSE 475 2 4 "113-42-8" "DTXSID1023283" "Methergine" "EPA_DSSTox" "CCC(CO)NC(=O)C1CN(C)C2CC3=CNC4C=CC=C(C3=4)C2=C1" "?" "InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)" "UNBRKDKAWYKMIV-UHFFFAOYSA-N" FALSE FALSE 93 2 3 "113-45-1" "DTXSID5023299" "Methylphenidate" "EPA_DSSTox" "COC(=O)C(C1CCCCN1)C1C=CC=CC=1" "?" "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3" "DUGOZIWVEXMGBE-UHFFFAOYSA-N" FALSE FALSE 367 2 4 "113-48-4" "DTXSID6032562" "MGK-264" "EPA_DSSTox" "CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC" "?" "InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3" "WLLGXSLBOPFWQV-UHFFFAOYSA-N" FALSE TRUE 2800 3 5 "113-52-0" "DTXSID7040738" "Imipramine hydrochloride" "EPA_DSSTox" "CN(C)CCCN1C2C=CC=CC=2CCC2C=CC=CC1=2" "Cl" "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3" "BCGWQEUPMDMJNV-UHFFFAOYSA-N" FALSE FALSE 305 2 4 "113-53-1" "DTXSID2022961" "Dothiepin" "EPA_DSSTox" "CN(C)CCC=C1C2=CC=CC=C2CSC2C=CC=CC=21" "?" "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" "PHTUQLWOUWZIMZ-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "113-59-7" "DTXSID4022810" "Chlorprothixene" "EPA_DSSTox" "CN(C)CCC=C1C2=CC=CC=C2SC2C=CC(Cl)=CC=21" "?" "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3" "WSPOMRSOLSGNFJ-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "113-69-9" NA NA "Public_CrossChecked" "CC(=O)OC1CC2C3C=C(OC)C(=CC=3CCN2CC1C(=O)N(CC)CC)OC" "Cl" "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3" "JSZILQVIPPROJI-UHFFFAOYSA-N" FALSE FALSE 990 3 4 "113-98-4" "DTXSID7045106" "Penicillin G potassium" "EPA_DSSTox" "CC1(C)SC2C(NC(=O)CC3C=CC=CC=3)C(=O)N2C1C(O)=O" "[K+]" "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)" "JGSARLDLIJGVTE-UHFFFAOYSA-N" FALSE TRUE 8900 4 5 "1131-18-6" "DTXSID6044517" "3-Methyl-1-phenyl-1H-pyrazol-5-amine" "EPA_DSSTox" "CC1C=C(N)N(N=1)C1C=CC=CC=1" "?" "InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3" "FMKMKBLHMONXJM-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "113136-77-9" "DTXSID5032600" "Cyclanilide" "EPA_DSSTox" "OC(=O)C1(CC1)C(=O)NC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)" "GLWWLNJJJCTFMZ-UHFFFAOYSA-N" FALSE FALSE 208 2 3 "113139-67-6" "DTXSID40150311" "2(1H)-Pyrazinone, 5,6-dimethyl-3-(1-methylethyl)-, monohydrochloride" "EPA_DSSTox" "CC(C)C1=NC(C)=C(C)NC1=O" "Cl" "InChI=1S/C9H14N2O/c1-5(2)8-9(12)11-7(4)6(3)10-8/h5H,1-4H3,(H,11,12)" "VUAFUBKZULTSCO-UHFFFAOYSA-N" FALSE FALSE 903 3 4 "113158-40-0" "DTXSID2057940" "Fenoxaprop-P" "EPA_DSSTox" "CC(OC1C=CC(=CC=1)OC1=NC2=CC=C(Cl)C=C2O1)C(O)=O" "?" "InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)" "MPPOHAUSNPTFAJ-UHFFFAOYSA-N" FALSE TRUE 2090 3 5 "1132-39-4" "DTXSID8061551" "Diphenyl selenide" "EPA_DSSTox" "C1=CC=CC=C1[Se]C1C=CC=CC=1" "?" "InChI=1S/C12H10Se/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" "ORQWTLCYLDRDHK-UHFFFAOYSA-N" FALSE FALSE 360 2 4 "113296-13-2" "DTXSID7073804" "Methanesulfonamide, N-(2,4-difluorophenyl)-N-(3-pyridinylmethyl)-" "EPA_DSSTox" "CS(=O)(=O)N(CC1=CN=CC=C1)C1C=CC(F)=CC=1F" "?" "InChI=1S/C13H12F2N2O2S/c1-20(18,19)17(9-10-3-2-6-16-8-10)13-5-4-11(14)7-12(13)15/h2-8H,9H2,1H3" "UPAMTXZAAYPTKS-UHFFFAOYSA-N" FALSE FALSE 1063 3 4 "1134-04-9" "DTXSID0044781" "2,3,4,5-Tetrachloro-6-(trichloromethyl)pyridine" "EPA_DSSTox" "ClC1N=C(C(Cl)=C(Cl)C=1Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C6Cl7N/c7-1-2(8)4(6(11,12)13)14-5(10)3(1)9" "YMBFWRZKTZICHS-UHFFFAOYSA-N" FALSE FALSE 1840 3 4 "1134-47-0" "DTXSID5022641" "Baclofen" "EPA_DSSTox" "NCC(CC(O)=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)" "KPYSYYIEGFHWSV-UHFFFAOYSA-N" FALSE FALSE 145 2 3 "113614-08-7" "DTXSID7057941" "Beflubutamid" "EPA_DSSTox" "CCC(OC1C=C(C(F)=CC=1)C(F)(F)F)/C(/O)=N/CC1C=CC=CC=1" "?" "InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)" "FFQPZWRNXKPNPX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "113658-85-8" NA NA "Public_CrossChecked" "CC1C(C(=O)OCCN2C(=O)C3C=CC=CC=3S2(=O)=O)C(C)=NC(C)=C1C(=O)OCC" "?" "InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,18H,5,10-11H2,1-4H3" "DBMANTMUYWNQBF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "113702-01-5" "DTXSID00150534" "Ergoline-8-methanol, 9,10-didehydro-1-(1,1-dimethylethyl)-6-methyl-, (8-beta)-" "EPA_DSSTox" "CN1CC(CO)C=C2C1CC1=CN(CCCC)C3=CC=CC2=C13" "?" "InChI=1S/C20H26N2O/c1-3-4-8-22-12-15-10-19-17(9-14(13-23)11-21(19)2)16-6-5-7-18(22)20(15)16/h5-7,9,12,14,19,23H,3-4,8,10-11,13H2,1-2H3" "IOVBIZFHKHJTIA-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "113702-03-7" "DTXSID60150535" "Ergoline-8-methanol, 1-(1,1-dimethylethyl)-10-methoxy-6-methyl-, 5-bromo-3-pyridinecarboxylate(ester), (8-beta)-" "EPA_DSSTox" "CN1CC(CC2(OC)C1CC1=CN(CCCC)C3C=CC=C2C1=3)COC(=O)C1=CN=CC(Br)=C1" "?" "InChI=1S/C27H32BrN3O3/c1-4-5-9-31-16-20-11-24-27(33-3,22-7-6-8-23(31)25(20)22)12-18(15-30(24)2)17-34-26(32)19-10-21(28)14-29-13-19/h6-8,10,13-14,16,18,24H,4-5,9,11-12,15,17H2,1-3H3" "TZNIJGYHPKDIBS-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "113702-04-8" NA NA "Public_CrossChecked" "CC(C)(C)N1C=C2CC3N(C)CC(COC4CCC(=O)C=4)CC3(OC)C3=CC=CC1=C23" "?" "InChI=1S/C26H34N2O3/c1-25(2,3)28-15-18-11-23-26(30-5,21-7-6-8-22(28)24(18)21)13-17(14-27(23)4)16-31-20-10-9-19(29)12-20/h6-8,12,15,17,23H,9-11,13-14,16H2,1-5H3" "QCALDAVQGVOCOV-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "113702-05-9" NA NA "Public_CrossChecked" "CN1CC(CO)CC2C1CC1=CN(C3C=CC=C2C=31)C(C)(C)C" "?" "InChI=1S/C20H28N2O/c1-20(2,3)22-11-14-9-18-16(8-13(12-23)10-21(18)4)15-6-5-7-17(22)19(14)15/h5-7,11,13,16,18,23H,8-10,12H2,1-4H3" "OHGWVWFNVFKRID-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "113885-32-8" "DTXSID90150604" "2-Pyrrolidinone, 1-(2-(decyloxy)ethyl)-" "EPA_DSSTox" "CCCCCCCCCCOCCN1CCCC1=O" "?" "InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-14-19-15-13-17-12-10-11-16(17)18/h2-15H2,1H3" "RHLYUADRNFFRNG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1139-30-6" "DTXSID4051586" "(-)Carophyllene oxide" "EPA_DSSTox" "CC1(C)CC2C1CCC1(C)OC1CCC2=C" "?" "InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3" "NVEQFIOZRFFVFW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "114-26-1" "DTXSID7021948" "Propoxur" "EPA_DSSTox" "CNC(=O)OC1=CC=CC=C1OC(C)C" "?" "InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)" "ISRUGXGCCGIOQO-UHFFFAOYSA-N" TRUE FALSE 41 1 2 "114-49-8" "DTXSID0032029" "Scopolamine hydrobromide" "EPA_DSSTox" "CN1C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1" "Br" "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3" "STECJAGHUSJQJN-UHFFFAOYSA-N" FALSE FALSE 1270 3 4 "114-80-7" "DTXSID9041075" "Neostigmine bromide" "EPA_DSSTox" "CN(C)C(=O)OC1C=C(C=CC=1)[N+](C)(C)C" "[Br-]" "InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1" "ALWKGYPQUAPLQC-UHFFFAOYSA-N" FALSE FALSE 51 2 3 "114-86-3" "DTXSID1023449" "Phenformin" "EPA_DSSTox" "[H]/N=C(\N/C(/N)=N/[H])/NCCC1C=CC=CC=1" "?" "InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)" "ICFJFFQQTFMIBG-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "1141487-54-8" "DTXSID20889273" "Cyclohexanepentanol, .beta.-methyl-" "EPA_DSSTox" "CC(CO)CCCC1CCCCC1" "?" "InChI=1S/C12H24O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h11-13H,2-10H2,1H3" "IDGMBCFBOMJIMX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "114311-32-9" "DTXSID3034664" "Imazamox" "EPA_DSSTox" "CC1(N=C(NC1=O)C1N=CC(COC)=CC=1C(O)=O)C(C)C" "?" "InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)" "NUPJIGQFXCQJBK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "114369-43-6" "DTXSID8032548" "Fenbuconazole" "EPA_DSSTox" "N#CC(CN1C=NC=N1)(CCC1C=CC(Cl)=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2" "RQDJADAKIFFEKQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "114460-08-1" NA NA "Public_CrossChecked" "CC1CC2=CC3OCOC=3C=C2C(N=N1)C1C=CC(N)=CC=1" "?" "InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,17H,6,9,18H2,1H3" "FJGWGHKAECZNBY-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "1146-95-8" "DTXSID5057622" "Etifelmine hydrochloride" "EPA_DSSTox" "CCC(CN)=C(C1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3" "WNKCJOWTKXGERE-UHFFFAOYSA-N" FALSE FALSE 148 2 3 "114607-46-4" "DTXSID3048732" "Acitazanolast" "EPA_DSSTox" "OC(=O)C(=O)NC1C=CC=C(C=1)C1NN=NN=1" "?" "InChI=1S/C9H7N5O3/c15-8(9(16)17)10-6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,(H,10,15)(H,16,17)(H,11,12,13,14)" "VWQZJJZGISNFOE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "114654-31-8" NA NA "Public_CrossChecked" "O=S1(=O)CC(CC1)NC(S)=S" "?" "InChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)" "UEKOYEYXLALUCZ-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "114686-12-3" "DTXSID70150829" "Imitrodast" "EPA_DSSTox" "OC(=O)C1CCC2C=C(CN3C=NC=C3)SC=2C=1" "?" "InChI=1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17)" "KRBSZXUPPSXPAN-UHFFFAOYSA-N" FALSE FALSE 1880 3 4 "1147-41-7" "DTXSID00150832" "Benzoic acid, 6-benzoyl-3-methyl- (9CI)" "EPA_DSSTox" "CC1=CC(C(O)=O)=C(C=C1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C15H12O3/c1-10-7-8-12(13(9-10)15(17)18)14(16)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)" "KNMXCIDAUYVUCS-UHFFFAOYSA-N" FALSE TRUE 5600 4 5 "1147-42-8" "DTXSID60150833" "Benzoic acid, 2-benzoyl-5-chloro-" "EPA_DSSTox" "OC(=O)C1C=C(Cl)C=CC=1C(=O)C1C=CC=CC=1" "?" "InChI=1S/C14H9ClO3/c15-10-6-7-11(12(8-10)14(17)18)13(16)9-4-2-1-3-5-9/h1-8H,(H,17,18)" "LSVPCSOPJGPTNA-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "1147-62-2" NA NA "Public_CrossChecked" "CC1C=CC(=CC=1)C(=O)C(CCC)N1CCCC1" "Cl" "InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3" "SWUVZKWCOBGPTH-UHFFFAOYSA-N" FALSE FALSE 620 3 4 "114833-91-9" "DTXSID40150876" "Pyrimidine, 4,6-bis(1H-pyrazol-1-yl)-" "EPA_DSSTox" "C1=C(N=CN=C1N1C=CC=N1)N1C=CC=N1" "?" "InChI=1S/C10H8N6/c1-3-13-15(5-1)9-7-10(12-8-11-9)16-6-2-4-14-16/h1-8H" "ITORZLJASZQARK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "114834-06-9" "DTXSID00150877" "Pyrimidine, 4-(1H-imidazol-1-yl)-6-methoxy-" "EPA_DSSTox" "COC1C=C(N=CN=1)N1C=NC=C1" "?" "InChI=1S/C8H8N4O/c1-13-8-4-7(10-5-11-8)12-3-2-9-6-12/h2-6H,1H3" "JZJJPJWXORKLGK-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "115-02-6" "DTXSID9020118" "Azaserine" "EPA_DSSTox" "NC(COC(=O)C=[N+]=N)C(O)=O" "?" "InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,7H,2,6H2/p+1" "LMTILILZEHPNAP-UHFFFAOYSA-O" FALSE FALSE 170 2 3 "115-17-3" "DTXSID1021667" "Tribromoacetaldehyde" "EPA_DSSTox" "O=CC(Br)(Br)Br" "?" "InChI=1S/C2HBr3O/c3-2(4,5)1-6/h1H" "YTGSYRVSBPFKMQ-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "115-19-5" "DTXSID2021949" "2-Methyl-3-butyn-2-ol" "EPA_DSSTox" "CC(C)(O)C#C" "?" "InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3" "CEBKHWWANWSNTI-UHFFFAOYSA-N" FALSE FALSE 1420 3 4 "115-26-4" "DTXSID8041870" "Dimefox" "EPA_DSSTox" "CN(C)P(=O)(F)N(C)C" "?" "InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3" "PGJBQBDNXAZHBP-UHFFFAOYSA-N" TRUE FALSE 1 1 1 "115-29-7" "DTXSID1020560" "Endosulfan" "EPA_DSSTox" "O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" "?" "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2" "RDYMFSUJUZBWLH-UHFFFAOYSA-N" TRUE FALSE 18 1 2 "115-33-3" "DTXSID9023411" "Oxyphenisatin acetate" "EPA_DSSTox" "CC(=O)OC1C=CC(=CC=1)C1(C2=CC=CC=C2NC1=O)C1C=CC(=CC=1)OC(C)=O" "?" "InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)" "PHPUXYRXPHEJDF-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "115-37-7" "DTXSID7046099" "Thebaine" "EPA_DSSTox" "CN1CCC23C4OC5C2=C(CC1C3=CC=C4OC)C=CC=5OC" "?" "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3" "FQXXSQDCDRQNQE-UHFFFAOYSA-N" FALSE FALSE 114 2 3 "115-69-5" "DTXSID7059430" "1,3-Propanediol, 2-amino-2-methyl-" "EPA_DSSTox" "CC(N)(CO)CO" "?" "InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3" "UXFQFBNBSPQBJW-UHFFFAOYSA-N" FALSE TRUE 17000 4 5 "115-70-8" "DTXSID3029150" "2-Amino-2-ethyl-1,3-propanediol" "EPA_DSSTox" "CCC(N)(CO)CO" "?" "InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3" "IOAOAKDONABGPZ-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "115-78-6" "DTXSID0041779" "Chlorphonium chloride" "EPA_DSSTox" "CCCC[P+](CC1C=CC(Cl)=CC=1Cl)(CCCC)CCCC" "[Cl-]" "InChI=1S/C19H32Cl2P/c1-4-7-12-22(13-8-5-2,14-9-6-3)16-17-10-11-18(20)15-19(17)21/h10-11,15H,4-9,12-14,16H2,1-3H3/q+1" "OAGIOQZKOZPWKF-UHFFFAOYSA-N" FALSE FALSE 178 2 3 "115-79-7" "DTXSID3022582" "Ambenonium chloride" "EPA_DSSTox" "CC[N+](CC1C=CC=CC=1Cl)(CCNC(=O)C(=O)NCC[N+](CC1C=CC=CC=1Cl)(CC)CC)CC" "[Cl-].[Cl-]" "InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2" "OMHBPUNFVFNHJK-UHFFFAOYSA-P" TRUE FALSE 18.5 1 2 "115-86-6" "DTXSID1021952" "Triphenyl phosphate" "EPA_DSSTox" "O=P(OC1C=CC=CC=1)(OC1C=CC=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" "XZZNDPSIHUTMOC-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "115-90-2" "DTXSID6021953" "Fensulfothion" "EPA_DSSTox" "CS(=O)C1C=CC(=CC=1)OP(=S)(OCC)OCC" "?" "InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3" "XDNBJTQLKCIJBV-UHFFFAOYSA-N" TRUE FALSE 1.8 1 1 "115-96-8" "DTXSID5021411" "Tris(2-chloroethyl) phosphate" "EPA_DSSTox" "O=P(OCCCl)(OCCCl)OCCCl" "?" "InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" "HQUQLFOMPYWACS-UHFFFAOYSA-N" FALSE FALSE 465.5 2 4 "115-98-0" "DTXSID9051589" "Bis(2-chloroethyl) vinylphosphonate" "EPA_DSSTox" "C=CP(=O)(OCCCl)OCCCl" "?" "InChI=1S/C6H11Cl2O3P/c1-2-12(9,10-5-3-7)11-6-4-8/h2H,1,3-6H2" "LHHMNJZNWUJFOC-UHFFFAOYSA-N" FALSE FALSE 990 3 4 "1154-59-2" "DTXSID4040767" "3,5-Dichlorosalicyl-3,4-dichloroanilide" "EPA_DSSTox" "OC1=C(C=C(Cl)C=C1Cl)C(=O)NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)" "SJQBHPJLLIJASD-UHFFFAOYSA-N" FALSE FALSE 243 2 3 "1156-19-0" "DTXSID3021358" "Tolazamide" "EPA_DSSTox" "CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NN1CCCCCC1" "?" "InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)" "OUDSBRTVNLOZBN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "115767-74-3" NA NA "Public_CrossChecked" "CCC(=C(C1C=CC(=CC=1)OCCN(C)C)C1C=CC(=CC=1)OP(O)(O)=O)C1C=CC(=CC=1)C(C)C" "?" "InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)" "QZUHFMXJZOUZFI-UHFFFAOYSA-N" FALSE FALSE 785 3 4 "115895-09-5" "DTXSID80888883" "Benzoic acid, 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]-, ethyl ester" "EPA_DSSTox" "CCOC(=O)C1=CC(Cl)=C(OC(=O)OCCCCCCCCCCCCCCCC)C(Cl)=C1" "?" "InChI=1S/C26H40Cl2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26(30)33-24-22(27)19-21(20-23(24)28)25(29)31-4-2/h19-20H,3-18H2,1-2H3" "DFMGMJBWBQNZNK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "115960-14-0" "DTXSID90151237" "Hidrosmin" "EPA_DSSTox" "CC1OC(OCC2OC(OC3=CC4OC(=CC(=O)C=4C(=C3)OCCO)C3=CC(O)=C(C=C3)OC)C(O)C(O)C2O)C(O)C(O)C1O" "?" "InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3" "XYFLWVOTXWXNAM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "116-02-9" "DTXSID9041815" "3,3,5-Trimethylcyclohexanol" "EPA_DSSTox" "CC1CC(O)CC(C)(C)C1" "?" "InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3" "BRRVXFOKWJKTGG-UHFFFAOYSA-N" FALSE TRUE 3250 3 5 "116-06-3" "DTXSID0039223" "Aldicarb" "EPA_DSSTox" "CNC(=O)ON=CC(C)(C)SC" "?" "InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)" "QGLZXHRNAYXIBU-UHFFFAOYSA-N" TRUE FALSE 0.5 1 1 "116-16-5" "DTXSID7021601" "Hexachloroacetone" "EPA_DSSTox" "O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9" "DOJXGHGHTWFZHK-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "116-29-0" "DTXSID7021316" "Tetradifon" "EPA_DSSTox" "O=S(=O)(C1=CC(Cl)=C(Cl)C=C1Cl)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H" "MLGCXEBRWGEOQX-UHFFFAOYSA-N" FALSE FALSE 566 3 4 "116-66-5" "DTXSID6044519" "1,1,3,3,5-Pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene" "EPA_DSSTox" "CC1C(=CC2=C(C=1[N+]([O-])=O)C(C)(C)CC2(C)C)[N+]([O-])=O" "?" "InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3" "UHWURQRPEIFIAK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "116-75-6" "DTXSID3051593" "C.I. Solvent Blue 104" "EPA_DSSTox" "CC1=CC(C)=C(NC2=CC=C(NC3C(C)=CC(C)=CC=3C)C3=C2C(=O)C2=CC=CC=C2C3=O)C(C)=C1" "?" "InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3" "DMDRBXCDTZRMHZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "116020-44-1" NA NA "Public_CrossChecked" "CCCC1CCC(CC1)C1CCC(CC1)C=C" "?" "InChI=1S/C17H30/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h4,14-17H,2-3,5-13H2,1H3" "KHDBEDDPFRHGCN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1162-65-8" "DTXSID9020035" "Aflatoxin B1" "EPA_DSSTox" "COC1=CC2OC3OC=CC3C=2C2OC(=O)C3=C(CCC3=O)C1=2" "?" "InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3" "OQIQSTLJSLGHID-UHFFFAOYSA-N" TRUE FALSE 4.8 1 1 "116255-48-2" "DTXSID9032531" "Bromuconazole" "EPA_DSSTox" "ClC1C=C(Cl)C(=CC=1)C1(CC(Br)CO1)CN1C=NC=N1" "?" "InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2" "HJJVPARKXDDIQD-UHFFFAOYSA-N" FALSE FALSE 328 2 4 "116287-13-9" "DTXSID4048856" "Lanperisone hydrochloride" "EPA_DSSTox" "CC(CN1CCCC1)C(=O)C1C=CC(=CC=1)C(F)(F)F" "?" "InChI=1S/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3" "RYZCWZZJFAKYHX-UHFFFAOYSA-N" FALSE FALSE 525 3 4 "116288-88-1" "DTXSID30151332" "1,8-Naphthyridin-2(1H)-one, 3-methyl-1-phenyl-" "EPA_DSSTox" "CC1=CC2C=CC=NC=2N(C1=O)C1C=CC=CC=1" "?" "InChI=1S/C15H12N2O/c1-11-10-12-6-5-9-16-14(12)17(15(11)18)13-7-3-2-4-8-13/h2-10H,1H3" "GCEGMROSUYCLTO-UHFFFAOYSA-N" FALSE FALSE 256 2 3 "1163-36-6" "DTXSID9045136" "Clemizole hydrochloride" "EPA_DSSTox" "ClC1=CC=C(CN2C3C=CC=CC=3N=C2CN2CCCC2)C=C1" "Cl" "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2" "CJXAEXPPLWQRFR-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "116337-58-7" "DTXSID10151355" "3H-1,4-Benzoxazin-3(4H)-one, 7-benzoyl-" "EPA_DSSTox" "O=C(C1C=CC=CC=1)C1=CC2OCC(=O)NC=2C=C1" "?" "InChI=1S/C15H11NO3/c17-14-9-19-13-8-11(6-7-12(13)16-14)15(18)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)" "TZRNVVWHEHJLOL-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-60-1" "DTXSID70151356" "2H-1,4-Benzoxazin-3(4H)-one, 7-benzoyl-2,2-dimethyl-" "EPA_DSSTox" "CC1(C)OC2C=C(C=CC=2NC1=O)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C17H15NO3/c1-17(2)16(20)18-13-9-8-12(10-14(13)21-17)15(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,20)" "NLLZZPGHXJYMGH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-62-3" "DTXSID90151358" "2H-1,4-Benzoxazin-3(4H)-one, 7-benzoyl-2,2,4-trimethyl-" "EPA_DSSTox" "CN1C2C=CC(=CC=2OC(C)(C)C1=O)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C18H17NO3/c1-18(2)17(21)19(3)14-10-9-13(11-15(14)22-18)16(20)12-7-5-4-6-8-12/h4-11H,1-3H3" "HDUWAEYGYCUILD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-63-4" "DTXSID50151359" "2H-1,4-Benzoxazin-3(4H)-one, 7-(4-chlorobenzoyl)-" "EPA_DSSTox" "O=C(C1=CC2OCC(=O)NC=2C=C1)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C15H10ClNO3/c16-11-4-1-9(2-5-11)15(19)10-3-6-12-13(7-10)20-8-14(18)17-12/h1-7H,8H2,(H,17,18)" "BBUISRBREJZENZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-65-6" "DTXSID60151360" "2H-1,4-Benzoxazin-3(4H)-one, 7-(4-chlorobenzoyl)-2,2-dimethyl-" "EPA_DSSTox" "CC1(C)OC2C=C(C=CC=2NC1=O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C17H14ClNO3/c1-17(2)16(21)19-13-8-5-11(9-14(13)22-17)15(20)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,21)" "FRPVMVHZCPWTES-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-68-9" "DTXSID80151362" "2H-1,4-Benzoxazin-3(4H)-one, 7-(4-chlorobenzoyl)-2,2,4-trimethyl-" "EPA_DSSTox" "CN1C2C=CC(=CC=2OC(C)(C)C1=O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C18H16ClNO3/c1-18(2)17(22)20(3)14-9-6-12(10-15(14)23-18)16(21)11-4-7-13(19)8-5-11/h4-10H,1-3H3" "JTZYHYPTKLPZJX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-71-4" "DTXSID00151364" "2H-1,4-Benzoxazin-3(4H)-one, 7-acetyl-4-methyl-" "EPA_DSSTox" "CC(=O)C1=CC2OCC(=O)N(C)C=2C=C1" "?" "InChI=1S/C11H11NO3/c1-7(13)8-3-4-9-10(5-8)15-6-11(14)12(9)2/h3-5H,6H2,1-2H3" "XTLDCEGIZIGZTI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-72-5" "DTXSID60151365" "2H-1,4-Benzoxazin-3(4H)-one, 2,2-dimethyl-7-(1-oxobutyl)-" "EPA_DSSTox" "CCCC(=O)C1=CC2OC(C)(C)C(=O)NC=2C=C1" "?" "InChI=1S/C14H17NO3/c1-4-5-11(16)9-6-7-10-12(8-9)18-14(2,3)13(17)15-10/h6-8H,4-5H2,1-3H3,(H,15,17)" "JURWDUYEOLKWQH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116337-75-8" "DTXSID80151367" "2H-1,4-Benzoxazin-3(4H)-one, 7-(1-oxobutyl)-2,2,4-trimethyl-" "EPA_DSSTox" "CCCC(=O)C1=CC2OC(C)(C)C(=O)N(C)C=2C=C1" "?" "InChI=1S/C15H19NO3/c1-5-6-12(17)10-7-8-11-13(9-10)19-15(2,3)14(18)16(11)4/h7-9H,5-6H2,1-4H3" "ULIINUOUHATVLQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1164-92-7" NA NA "Public_CrossChecked" "CC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C" "?" "InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3" "ILCTUFVQFCIIDS-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "116476-14-3" NA NA "Public_CrossChecked" "COC1C=CC(OCCCN(C)CCOC2=CC3OCOC=3C=C2)=C(C=1)C1SC2C=CC=CC=2N(C)C1=O" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3" "RKXVEXUAWGRFNP-UHFFFAOYSA-N" FALSE FALSE 206 2 3 "1165-48-6" "DTXSID0048268" "Dimefline" "EPA_DSSTox" "CC1C(=O)C2C=CC(OC)=C(CN(C)C)C=2OC=1C1C=CC=CC=1" "?" "InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3" "ZXFQRFXLFWWKLX-UHFFFAOYSA-N" TRUE FALSE 40 1 2 "116666-63-8" "DTXSID8044204" "Mibefradil dihydrochloride" "EPA_DSSTox" "CC(C)C1C2C=CC(F)=CC=2CCC1(CCN(C)CCCC1NC2C=CC=CC=2N=1)OC(=O)COC" "Cl.Cl" "InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)" "HBNPJJILLOYFJU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1169-26-2" NA NA "Public_CrossChecked" "O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCC1C=CC=CC=1" "Cl" "InChI=1S/C22H31NO3/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19/h3-5,10-11H,1-2,6-9,12-18H2" "JGAVKVSEQOCHBG-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "116970-50-4" "DTXSID70151614" "5-Isoquinolinesulfonamide, N-(2-aminoethyl)-, monohydrochloride" "EPA_DSSTox" "NCCNS(=O)(=O)C1=CC=CC2C=NC=CC=21" "Cl" "InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2" "DCVZSHVZGVWQKV-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "116979-29-4" NA NA "Public_CrossChecked" "CN1CC(CC2C1CC1=CNC3C=CC=C2C1=3)C1C=CN(C)N=1" "?" "InChI=1S/C19H22N4/c1-22-11-13(16-6-7-23(2)21-16)8-15-14-4-3-5-17-19(14)12(10-20-17)9-18(15)22/h3-7,10,13,15,18,20H,8-9,11H2,1-2H3" "RHODJOABWUAPEL-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "116979-30-7" NA NA "Public_CrossChecked" "CN1CC(CC2C1CC1=CNC3=CC=CC2=C13)C1=CC=NO1" "?" "InChI=1S/C18H19N3O/c1-21-10-12(17-5-6-20-22-17)7-14-13-3-2-4-15-18(13)11(9-19-15)8-16(14)21/h2-6,9,12,14,16,19H,7-8,10H2,1H3" "XBXFSFKTKZNKTE-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "116979-31-8" NA NA "Public_CrossChecked" "CN1CC(CC2C1CC1=CNC3=CC=CC2=C13)C1C=CON=1" "?" "InChI=1S/C18H19N3O/c1-21-10-12(15-5-6-22-20-15)7-14-13-3-2-4-16-18(13)11(9-19-16)8-17(14)21/h2-6,9,12,14,17,19H,7-8,10H2,1H3" "QUGQNUBWNFKOCK-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "116979-33-0" NA NA "Public_CrossChecked" "CN1CC(CC2C1CC1=CNC3=CC=CC2=C13)C1=CC=NN1C1C=CC=CC=1" "?" "InChI=1S/C24H24N4/c1-27-15-17(22-10-11-26-28(22)18-6-3-2-4-7-18)12-20-19-8-5-9-21-24(19)16(14-25-21)13-23(20)27/h2-11,14,17,20,23,25H,12-13,15H2,1H3" "GMSDPGKDEIKUIM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "116979-34-1" NA NA "Public_CrossChecked" "CN1CC(CC2C1CC1=CNC3=CC=CC2=C13)C1C=CN(N=1)C1C=CC=CC=1" "?" "InChI=1S/C24H24N4/c1-27-15-17(21-10-11-28(26-21)18-6-3-2-4-7-18)12-20-19-8-5-9-22-24(19)16(14-25-22)13-23(20)27/h2-11,14,17,20,23,25H,12-13,15H2,1H3" "QJOHKAINHDDQNF-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "117-08-8" "DTXSID7026102" "Tetrachlorophthalic anhydride" "EPA_DSSTox" "O=C1OC(=O)C2=C1C(Cl)=C(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11" "AUHHYELHRWCWEZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "117-26-0" "DTXSID1041687" "Bulan" "EPA_DSSTox" "CCC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O" "?" "InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3" "SXLBEAVIHFLZQB-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "117-27-1" "DTXSID9041443" "2-Nitro-1,1-bis(p-chlorophenyl)propane" "EPA_DSSTox" "CC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O" "?" "InChI=1S/C15H13Cl2NO2/c1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-10,15H,1H3" "JCWVUDIGEJLVPS-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "117-34-0" "DTXSID0059453" "Benzeneacetic acid, .alpha.-phenyl-" "EPA_DSSTox" "OC(=O)C(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)" "PYHXGXCGESYPCW-UHFFFAOYSA-N" FALSE TRUE 5540 4 5 "117-52-2" "DTXSID3041798" "Coumafuryl" "EPA_DSSTox" "CC(=O)CC(C1=C(O)C2C=CC=CC=2OC1=O)C1=CC=CO1" "?" "InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3" "JFIXKFSJCQNGEK-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "117-55-5" "DTXSID70151654" "1,5-Naphthalenedisulfonic acid, 4-amino-" "EPA_DSSTox" "NC1=CC=C(C2C=CC=C(C=21)S(O)(=O)=O)S(O)(=O)=O" "?" "InChI=1S/C10H9NO6S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)" "PHZVGKMVVKFBCX-UHFFFAOYSA-N" FALSE TRUE 56000 4 5 "117-62-4" "DTXSID0045040" "2-Aminonaphthalene-1,5-disulfonic acid" "EPA_DSSTox" "NC1C=CC2C(=CC=CC=2S(O)(=O)=O)C=1S(O)(=O)=O" "?" "InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)" "YAIKCRUPEVOINQ-UHFFFAOYSA-N" FALSE TRUE 5430 4 5 "117-79-3" "DTXSID6020068" "2-Aminoanthraquinone" "EPA_DSSTox" "NC1=CC2=C(C=C1)C(=O)C1C=CC=CC=1C2=O" "?" "InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2" "XOGPDSATLSAZEK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "117-80-6" "DTXSID7020425" "Dichlone" "EPA_DSSTox" "O=C1C2C=CC=CC=2C(=O)C(Cl)=C1Cl" "?" "InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H" "SVPKNMBRVBMTLB-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "117-81-7" "DTXSID5020607" "Di(2-ethylhexyl) phthalate" "EPA_DSSTox" "CCCCC(COC(=O)C1C=CC=CC=1C(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3" "BJQHLKABXJIVAM-UHFFFAOYSA-N" FALSE TRUE 30000 4 5 "117-82-8" "DTXSID8025094" "Di(2-methoxyethyl) phthalate" "EPA_DSSTox" "COCCOC(=O)C1C=CC=CC=1C(=O)OCCOC" "?" "InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3" "HSUIVCLOAAJSRE-UHFFFAOYSA-N" FALSE TRUE 4400 3 5 "117-84-0" "DTXSID1021956" "Dioctyl phthalate" "EPA_DSSTox" "CCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC" "?" "InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3" "MQIUGAXCHLFZKX-UHFFFAOYSA-N" FALSE TRUE 47000 4 5 "117337-19-6" "DTXSID2032556" "Fluthiacet-methyl" "EPA_DSSTox" "COC(=O)CSC1C=C(N=C2SC(=O)N3CCCCN32)C(F)=CC=1Cl" "?" "InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3" "ZCNQYNHDVRPZIH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "117378-04-8" "DTXSID1073810" "1H-Pyrazole-4-carboxylic acid, 1-(3-methylphenyl)-5-(methylsulfonyl)-, ethyl ester" "EPA_DSSTox" "CC1C=C(C=CC=1)N1N=CC(C(=O)OCC)=C1S(C)(=O)=O" "?" "InChI=1S/C14H16N2O4S/c1-4-20-14(17)12-9-15-16(13(12)21(3,18)19)11-7-5-6-10(2)8-11/h5-9H,4H2,1-3H3" "BNNQDLLALJEUMD-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1174-83-0" NA NA "Public_CrossChecked" "COP(=S)(OC1C=CC(=CC=1)S(=O)(=O)C1C=CC(=CC=1)OP(=S)(OC)OC)OC" "?" "InChI=1S/C16H20O8P2S3/c1-19-25(27,20-2)23-13-5-9-15(10-6-13)29(17,18)16-11-7-14(8-12-16)24-26(28,21-3)22-4/h5-12H,1-4H3" "ZFHDDQUVNSDLLJ-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "117428-22-5" "DTXSID9047542" "Picoxystrobin" "EPA_DSSTox" "COC(=O)C(=COC)C1=CC=CC=C1COC1C=CC=C(N=1)C(F)(F)F" "?" "InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3" "IBSNKSODLGJUMQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1174627-68-9" "DTXSID40889275" "Pentanoic acid, 5-(dimethylamino)-2-methyl-5-oxo-, methyl ester" "EPA_DSSTox" "COC(=O)C(C)CCC(=O)N(C)C" "?" "InChI=1S/C9H17NO3/c1-7(9(12)13-4)5-6-8(11)10(2)3/h7H,5-6H2,1-4H3" "WEFZXWJJPHGTTN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "117467-28-4" "DTXSID2048743" "Cefditorin pivoxil" "EPA_DSSTox" "CC1N=CSC=1C=CC1CSC2C(NC(=O)C(=NOC)C3=CSC(N)=N3)C(=O)N2C=1C(=O)OCOC(=O)C(C)(C)C" "?" "InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)" "AFZFFLVORLEPPO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "117568-24-8" "DTXSID40151823" "9(10H)-Anthracenone, 10-(acetyloxy)-1,8-dihydroxy-" "EPA_DSSTox" "CC(=O)OC1C2C=CC=C(O)C=2C(=O)C2=C1C=CC=C2O" "?" "InChI=1S/C16H12O5/c1-8(17)21-16-9-4-2-6-11(18)13(9)15(20)14-10(16)5-3-7-12(14)19/h2-7,16,18-19H,1H3" "RVNNHFOSBVBNIE-UHFFFAOYSA-N" FALSE FALSE 347 2 4 "1176-08-5" "DTXSID5047790" "Phenyltoloxamine citrate" "EPA_DSSTox" "CN(C)CCOC1C=CC=CC=1CC1C=CC=CC=1" "C(C(O)=O)(CC(O)=O)(O)CC(=O)O" "InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3" "IZRPKIZLIFYYKR-UHFFFAOYSA-N" FALSE FALSE 1472 3 4 "117617-70-6" "DTXSID40151843" "Octyldichloropropyl phosphate" "EPA_DSSTox" "CCCCCCCCOP(O)(=O)OCCC(Cl)Cl" "?" "InChI=1S/C11H23Cl2O4P/c1-2-3-4-5-6-7-9-16-18(14,15)17-10-8-11(12)13/h11H,2-10H2,1H3,(H,14,15)" "LEYKLJDREJGQML-UHFFFAOYSA-N" FALSE TRUE 10300 4 5 "117666-82-7" NA NA "Public_CrossChecked" "CCOC(=S)C=CC1C=CC(Cl)=CC=1" "?" "InChI=1S/C11H11ClOS/c1-2-13-11(14)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3" "IYTWIYGKVNBNOP-UHFFFAOYSA-N" FALSE FALSE 950 3 4 "117666-83-8" NA NA "Public_CrossChecked" "COC1=CC=C(C=CC(=S)OCC)C=C1" "?" "InChI=1S/C12H14O2S/c1-3-14-12(15)9-6-10-4-7-11(13-2)8-5-10/h4-9H,3H2,1-2H3" "HAHBKJDUUXHAAR-UHFFFAOYSA-N" FALSE FALSE 930 3 4 "117666-84-9" NA NA "Public_CrossChecked" "CCOC(=S)C=CC1=CC(OC)=C(C=C1)OC" "?" "InChI=1S/C13H16O3S/c1-4-16-13(17)8-6-10-5-7-11(14-2)12(9-10)15-3/h5-9H,4H2,1-3H3" "DVCRFDXBPOALAU-UHFFFAOYSA-N" FALSE FALSE 980 3 4 "117666-86-1" NA NA "Public_CrossChecked" "CCOC(=S)C=CC1=CC(OC)=C(OC)C(=C1)OC" "?" "InChI=1S/C14H18O4S/c1-5-18-13(19)7-6-10-8-11(15-2)14(17-4)12(9-10)16-3/h6-9H,5H2,1-4H3" "JUABUGKQZWXRLB-UHFFFAOYSA-N" FALSE FALSE 1005 3 4 "117666-88-3" NA NA "Public_CrossChecked" "CCOC(=S)C=CC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C11H11NO3S/c1-2-15-11(16)8-5-9-3-6-10(7-4-9)12(13)14/h3-8H,2H2,1H3" "FRDZOKGZHZASRW-UHFFFAOYSA-N" FALSE FALSE 970 3 4 "117666-91-8" "DTXSID80151862" "Benzoic acid, 3-methoxy-4-propoxythio-, O-ethyl ester" "EPA_DSSTox" "COC1C(CC)=C(C=CC=1OCCC)C(=O)S" "?" "InChI=1S/C13H18O3S/c1-4-8-16-11-7-6-10(13(14)17)9(5-2)12(11)15-3/h6-7H,4-5,8H2,1-3H3,(H,14,17)" "RVHZEQAPVWWXID-UHFFFAOYSA-N" FALSE FALSE 967 3 4 "117683-18-8" NA NA "Public_CrossChecked" "COC1C=C(C=CC=1OCCC)C=CC(=S)OCC" "?" "InChI=1S/C15H20O3S/c1-4-10-18-13-8-6-12(11-14(13)16-3)7-9-15(19)17-5-2/h6-9,11H,4-5,10H2,1-3H3" "FCLIFAOQFOLUPS-UHFFFAOYSA-N" FALSE FALSE 1010 3 4 "117774-38-6" "DTXSID80151908" "D-Aspoxicillin trihydrate" "EPA_DSSTox" "CNC(CC(N)=O)C(=O)NC(=O)C(NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1C=CC(O)=CC=1" "O.O.O.O" "InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)24-13(9-4-6-10(27)7-5-9)17(30)25-16(29)11(23-3)8-12(22)28/h4-7,11,13-15,19,23-24,27H,8H2,1-3H3,(H2,22,28)(H,32,33)(H,25,29,30)" "ATPVSNJCPGPJGO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1178-29-6" "DTXSID6046846" "Metoserpate hydrochloride" "EPA_DSSTox" "COC1C=CC2=C(C=1)NC1C3CC4C(C(OC)C(CC4CN3CCC=12)OC)C(=O)OC" "Cl" "InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3" "FPGCYQVKNKEGRQ-UHFFFAOYSA-N" FALSE FALSE 182 2 3 "117827-06-2" "DTXSID70888892" "Hexadecanamide, N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-" "EPA_DSSTox" "CCCCCCCCCCCCCCCC(=O)NC1C=C(Cl)C(CC)=C(Cl)C=1O" "?" "InChI=1S/C24H39Cl2NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)27-21-18-20(25)19(4-2)23(26)24(21)29/h18,29H,3-17H2,1-2H3,(H,27,28)" "XNIGXYXNGOOKMT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "117900-35-3" NA NA "Public_CrossChecked" "O=C(CI)NC(=O)CI" "?" "InChI=1S/C4H5I2NO2/c5-1-3(8)7-4(9)2-6/h1-2H2,(H,7,8,9)" "RXPXVZKIHJHUMA-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "118-28-5" "DTXSID00883310" "2-Naphthalenesulfonic acid, 5-amino-6-ethoxy-" "EPA_DSSTox" "CCOC1C=CC2C=C(C=CC=2C=1N)S(O)(=O)=O" "?" "InChI=1S/C12H13NO4S/c1-2-17-11-6-3-8-7-9(18(14,15)16)4-5-10(8)12(11)13/h3-7H,2,13H2,1H3,(H,14,15,16)" "IZNPFDIKQHGNSK-UHFFFAOYSA-N" FALSE TRUE 12000 4 5 "118-33-2" "DTXSID8059471" "1,3-Naphthalenedisulfonic acid, 6-amino-" "EPA_DSSTox" "NC1=CC2=CC(=CC(=C2C=C1)S(O)(=O)=O)S(O)(=O)=O" "?" "InChI=1S/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)" "KZCSUEYBKAPKNH-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "118-52-5" "DTXSID4024985" "1,3-Dichloro-5,5-dimethylhydantoin" "EPA_DSSTox" "CC1(C)C(=O)N(Cl)C(=O)N1Cl" "?" "InChI=1S/C5H6Cl2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3" "KEQGZUUPPQEDPF-UHFFFAOYSA-N" FALSE FALSE 542 3 4 "118-55-8" "DTXSID6021957" "Phenyl salicylate" "EPA_DSSTox" "OC1C=CC=CC=1C(=O)OC1C=CC=CC=1" "?" "InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H" "ZQBAKBUEJOMQEX-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "118-56-9" "DTXSID1026241" "3,3,5-Trimethylcyclohexyl salicylate" "EPA_DSSTox" "CC1CC(CC(C)(C)C1)OC(=O)C1C=CC=CC=1O" "?" "InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3" "WSSJONWNBBTCMG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "118-58-1" "DTXSID1024598" "Benzyl salicylate" "EPA_DSSTox" "OC1C=CC=CC=1C(=O)OCC1C=CC=CC=1" "?" "InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2" "ZCTQGTTXIYCGGC-UHFFFAOYSA-N" FALSE TRUE 2227 3 5 "118-68-3" "DTXSID2048876" "Etryptamine acetate" "EPA_DSSTox" "CCC(N)CC1=CNC2C=CC=CC=21" "C(=O)(O)C" "InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3" "ZXUMUPVQYAFTLF-UHFFFAOYSA-N" TRUE FALSE 49 1 2 "118-71-8" "DTXSID0025523" "Maltol" "EPA_DSSTox" "CC1OC=CC(=O)C=1O" "?" "InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3" "XPCTZQVDEJYUGT-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "118-74-1" "DTXSID2020682" "Hexachlorobenzene" "EPA_DSSTox" "ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl" "?" "InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9" "CKAPSXZOOQJIBF-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "118-79-6" "DTXSID6021959" "2,4,6-Tribromophenol" "EPA_DSSTox" "OC1C(Br)=CC(Br)=CC=1Br" "?" "InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "BSWWXRFVMJHFBN-UHFFFAOYSA-N" FALSE FALSE 1486 3 4 "118-82-1" "DTXSID7022411" "4,4'-Methylenebis(2,6-di-t-butylphenol)" "EPA_DSSTox" "CC(C)(C)C1=CC(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C" "?" "InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3" "MDWVSAYEQPLWMX-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "118-83-2" "DTXSID30151998" "5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotoluene" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(Cl)=CC=1C(F)(F)F" "?" "InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H" "CFPIGEXZPWTNOR-UHFFFAOYSA-N" FALSE FALSE 554 3 4 "118134-30-8" "DTXSID1034212" "Spiroxamine" "EPA_DSSTox" "CC(C)(C)C1CCC2(CC1)OC(CO2)CN(CCC)CC" "?" "InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3" "PUYXTUJWRLOUCW-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "118314-35-5" "DTXSID80152096" "DS 4574" "EPA_DSSTox" "O=C1C2=NNN=C2N=C2SC(CCC3CCCCC3)=NN21" "?" "InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16,18)" "ASIFEXZWAKYMRM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1185-55-3" "DTXSID3027370" "Trimethoxymethylsilane" "EPA_DSSTox" "C[Si](OC)(OC)OC" "?" "InChI=1S/C4H12O3Si/c1-5-8(4,6-2)7-3/h1-4H3" "BFXIKLCIZHOAAZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "118562-73-5" "DTXSID8051598" "2-Cyclododecylpropan-1-ol" "EPA_DSSTox" "CC(CO)C1CCCCCCCCCCC1" "?" "InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3" "WKHTUDYDJUHYMK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1186-09-0" "DTXSID4073253" "O,O,S-Triethyl thiophosphate" "EPA_DSSTox" "CCSP(=O)(OCC)OCC" "?" "InChI=1S/C6H15O3PS/c1-4-8-10(7,9-5-2)11-6-3/h4-6H2,1-3H3" "YEXTYUIZRKSYHA-UHFFFAOYSA-N" TRUE FALSE 27 1 2 "1187-46-8" NA NA "Public_CrossChecked" "CCOC(=O)C(Br)C#N" "?" "InChI=1S/C5H6BrNO2/c1-2-9-5(8)4(6)3-7/h4H,2H2,1H3" "QFGBTDLJOFKSQL-UHFFFAOYSA-N" FALSE FALSE 420 2 4 "1187-74-2" "DTXSID40420187" "Diethyl acetonylsuccinate" "EPA_DSSTox" "CC(=O)CC(CC(=O)OCC)C(=O)OCC" "?" "InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3" "AAPVOVKOHNCXJA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "118754-12-4" NA NA "Public_CrossChecked" "CC(CC1C=CC=CC=1)(NC(=O)CN)C1C=CC=CC=1" "?" "InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)" "YSGASDXSLKIKOD-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "118754-14-6" NA NA "Public_CrossChecked" "CC(CC1C=CC=CC=1)(NC(=O)CN)C1C=CC=CC=1" "?" "InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)" "YSGASDXSLKIKOD-UHFFFAOYSA-N" FALSE FALSE 733 3 4 "119-06-2" "DTXSID2025214" "Ditridecyl phthalate" "EPA_DSSTox" "CCCCCCCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCCCCCCC" "?" "InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3" "YCZJVRCZIPDYHH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "119-07-3" "DTXSID1047497" "Octyl decyl phthalate" "EPA_DSSTox" "CCCCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC" "?" "InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3" "LVAGMBHLXLZJKZ-UHFFFAOYSA-N" FALSE TRUE 45000 4 5 "119-15-3" "DTXSID4025161" "4-(2,4-Dinitroanilino)phenol" "EPA_DSSTox" "[O-][N+](=O)C1C=C(C(=CC=1)NC1C=CC(O)=CC=1)[N+]([O-])=O" "?" "InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H" "BCPQALWAROJVLE-UHFFFAOYSA-N" FALSE TRUE 15610 4 5 "119-17-5" "DTXSID0044785" "3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid" "EPA_DSSTox" "CC1CC(=O)N(N=1)C1=CC(=CC=C1)S(O)(=O)=O" "?" "InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)" "VEMGKBUHUTYHHA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "119-32-4" "DTXSID7025633" "4-Methyl-3-nitroaniline" "EPA_DSSTox" "CC1C=CC(N)=CC=1[N+]([O-])=O" "?" "InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3" "GDIIPKWHAQGCJF-UHFFFAOYSA-N" FALSE TRUE 6860 4 5 "119-33-5" "DTXSID0026961" "4-Methyl-2-nitrophenol" "EPA_DSSTox" "CC1=CC(=C(O)C=C1)[N+]([O-])=O" "?" "InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3" "SYDNSSSQVSOXTN-UHFFFAOYSA-N" FALSE TRUE 3360 3 5 "119-34-6" "DTXSID6020064" "4-Amino-2-nitrophenol" "EPA_DSSTox" "NC1=CC(=C(O)C=C1)[N+]([O-])=O" "?" "InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2" "WHODQVWERNSQEO-UHFFFAOYSA-N" FALSE FALSE 1470 3 4 "119-36-8" "DTXSID5025659" "Methyl salicylate" "EPA_DSSTox" "COC(=O)C1C=CC=CC=1O" "?" "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3" "OSWPMRLSEDHDFF-UHFFFAOYSA-N" FALSE FALSE 887 3 4 "119-38-0" "DTXSID2020765" "Isolane" "EPA_DSSTox" "CN(C)C(=O)OC1=CC(C)=NN1C(C)C" "?" "InChI=1S/C10H17N3O2/c1-7(2)13-9(6-8(3)11-13)15-10(14)12(4)5/h6-7H,1-5H3" "RNNBHZYEKNHLKT-UHFFFAOYSA-N" TRUE FALSE 10.8 1 2 "119-41-5" "DTXSID3048736" "Efloxate" "EPA_DSSTox" "CCOC(=O)COC1=CC2OC(=CC(=O)C=2C=C1)C1C=CC=CC=1" "?" "InChI=1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3" "ZVXBAHLOGZCFTP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "119-48-2" "DTXSID5057628" "Dimorpholamine" "EPA_DSSTox" "CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1" "?" "InChI=1S/C20H38N4O4/c1-3-5-7-21(19(25)23-11-15-27-16-12-23)9-10-22(8-6-4-2)20(26)24-13-17-28-18-14-24/h3-18H2,1-2H3" "HZTMGWSBSDLALI-UHFFFAOYSA-N" FALSE FALSE 270 2 3 "119-51-7" "DTXSID5051602" "1-Phenyl-1,2-propanedione-2-oxime" "EPA_DSSTox" "CC(N=O)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-7H,1H3" "IMHHVLKOGFPUTE-UHFFFAOYSA-N" FALSE TRUE 4240 3 5 "119-53-9" "DTXSID1020144" "Benzoin" "EPA_DSSTox" "OC(C(=O)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H" "ISAOCJYIOMOJEB-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "119-61-9" "DTXSID0021961" "Benzophenone" "EPA_DSSTox" "O=C(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" "RWCCWEUUXYIKHB-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "119-72-2" "DTXSID6059493" "Benzenesulfonic acid, 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]-" "EPA_DSSTox" "NC1=CC(=C(C=C1)C=CC1C=CC(=CC=1S(O)(=O)=O)[N+]([O-])=O)S(O)(=O)=O" "?" "InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)" "GHBWBMDGBCKAQU-UHFFFAOYSA-N" FALSE TRUE 14200 4 5 "119-84-6" "DTXSID2020474" "3,4-Dihydrocoumarin" "EPA_DSSTox" "O=C1CCC2C=CC=CC=2O1" "?" "InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" "VMUXSMXIQBNMGZ-UHFFFAOYSA-N" FALSE FALSE 1460 3 4 "119-89-1" NA NA "Public_CrossChecked" "CCCCCCC1CC(CC(=O)C=1)C1=CC2OCOC=2C=C1" "?" "InChI=1S/C19H24O3/c1-2-3-4-5-6-14-9-16(11-17(20)10-14)15-7-8-18-19(12-15)22-13-21-18/h7-8,10,12,16H,2-6,9,11,13H2,1H3" "JBVNWTXRFKZNBQ-UHFFFAOYSA-N" FALSE TRUE 5200 4 5 "119-90-4" "DTXSID3025091" "3,3'-Dimethoxybenzidine" "EPA_DSSTox" "COC1C=C(C=CC=1N)C1C=C(OC)C(N)=CC=1" "?" "InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3" "JRBJSXQPQWSCCF-UHFFFAOYSA-N" FALSE FALSE 1920 3 4 "1190-76-7" NA NA "Public_CrossChecked" "CC=CC#N" "?" "InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3" "NKKMVIVFRUYPLQ-UHFFFAOYSA-N" FALSE FALSE 167 2 3 "119006-77-8" NA NA "Public_CrossChecked" "FC1C=CC(=CC=1)C(C1C=CC=CC=1F)(C1C=CC=CC=1)N1C=NC=C1" "?" "InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H" "QHMWCHQXCUNUAK-UHFFFAOYSA-N" FALSE FALSE 808 3 4 "1191-16-8" "DTXSID9047128" "3,3-Dimethylallyl acetate" "EPA_DSSTox" "CC(C)=CCOC(C)=O" "?" "InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3" "XXIKYCPRDXIMQM-UHFFFAOYSA-N" FALSE TRUE 2900 3 5 "1192-22-9" NA NA "Public_CrossChecked" "CCC1OC1(C)C" "?" "InChI=1S/C6H12O/c1-4-5-6(2,3)7-5/h5H,4H2,1-3H3" "OZVWXRGXOYUQEJ-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "1193-21-1" "DTXSID10152403" "4,6-Dichloropyrimidine" "EPA_DSSTox" "ClC1C=C(Cl)N=CN=1" "?" "InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H" "XJPZKYIHCLDXST-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1193-24-4" "DTXSID6025434" "6-Hydroxy-4(1H)-pyrimidinone" "EPA_DSSTox" "OC1C=C(O)N=CN=1" "?" "InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)" "DUFGYCAXVIUXIP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1193-81-3" "DTXSID7047643" "1-Cyclohexylethanol" "EPA_DSSTox" "CC(O)C1CCCCC1" "?" "InChI=1S/C8H16O/c1-7(9)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3" "JMSUNAQVHOHLMX-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "119302-20-4" NA NA "Public_CrossChecked" "CC12CC(C(O)CC1CCC1C2CCC2(C)C1CC(C2O)N1CCCC1)N1CCOCC1" "?" "InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3" "YKHDYPFPUAWBIW-UHFFFAOYSA-N" FALSE FALSE NA NA NA "119302-24-8" NA NA "Public_CrossChecked" "CC12CCC3C(CCC4CC(O)C(CC43C)N3CCOCC3)C1CC(C2OC(C)=O)N1CCCC1" "?" "InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3" "YBZSVMDKHBRYNB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1194-65-6" "DTXSID5032365" "Dichlobenil" "EPA_DSSTox" "N#CC1C(Cl)=CC=CC=1Cl" "?" "InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H" "YOYAIZYFCNQIRF-UHFFFAOYSA-N" FALSE TRUE 2710 3 5 "119446-68-3" "DTXSID4032372" "Difenoconazole" "EPA_DSSTox" "CC1COC(CN2C=NC=N2)(O1)C1C=CC(=CC=1Cl)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3" "BQYJATMQXGBDHF-UHFFFAOYSA-N" FALSE FALSE 1453 3 4 "119462-56-5" "DTXSID0073081" "1H-Pyrrole-2,5-dione, 1,1'-[1,3-phenylenebis(methylene)]bis[3-methyl-" "EPA_DSSTox" "CC1=CC(=O)N(CC2C=C(CN3C(=O)C(C)=CC3=O)C=CC=2)C1=O" "?" "InChI=1S/C18H16N2O4/c1-11-6-15(21)19(17(11)23)9-13-4-3-5-14(8-13)10-20-16(22)7-12(2)18(20)24/h3-8H,9-10H2,1-2H3" "MIIBUHIQXLFJFP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "119615-63-3" "DTXSID7045813" "Olprinone hydrochloride" "EPA_DSSTox" "CC1NC(=O)C(=CC=1C1=CN2C=CN=C2C=C1)C#N" "Cl" "InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8H,1H3,(H,17,19)" "JPAWFIIYTJQOKW-UHFFFAOYSA-N" FALSE TRUE 7804 4 5 "119637-67-1" NA NA "Public_CrossChecked" "COC1C=CC=CC=1OCC1SCCN1C(=O)CC(=O)OCC" "?" "InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3" "WSYVIAQNTFPTBI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1197-21-3" "DTXSID20152550" "Phentermine hydrochloride [USP]" "EPA_DSSTox" "CC(C)(N)CC1C=CC=CC=1" "Cl" "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3" "DHHVAGZRUROJKS-UHFFFAOYSA-N" FALSE FALSE 188 2 3 "119798-44-6" NA NA "Public_CrossChecked" "CCOC(=O)CCCCC=CCC=CCC=CCC=CCC" "?" "InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3" "RIDOSNBWMUADGT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "119851-28-4" "DTXSID20350372" "1-[2-Chloro-4-(4-chlorophenoxy)phenyl]ethan-1-one" "EPA_DSSTox" "CC(=O)C1=CC=C(C=C1Cl)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C14H10Cl2O2/c1-9(17)13-7-6-12(8-14(13)16)18-11-4-2-10(15)3-5-11/h2-8H,1H3" "BDTJIVUVQRVLLJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1199-85-5" NA NA "Public_CrossChecked" "CNC(C)CC1C=CC(Cl)=CC=1" "?" "InChI=1S/C10H14ClN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3" "XXLWNLKEOWWHDC-UHFFFAOYSA-N" FALSE FALSE 110 2 3 "120-07-0" "DTXSID5021962" "N-Phenyldiethanolamine" "EPA_DSSTox" "OCCN(CCO)C1C=CC=CC=1" "?" "InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2" "OJPDDQSCZGTACX-UHFFFAOYSA-N" FALSE FALSE 980 3 4 "120-11-6" "DTXSID0051605" "1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene" "EPA_DSSTox" "COC1=CC(C=CC)=CC=C1OCC1C=CC=CC=1" "?" "InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3" "YKSSSKBJDZDZTD-UHFFFAOYSA-N" FALSE TRUE 4900 3 5 "120-18-3" "DTXSID5044788" "Naphthalene-2-sulfonic acid" "EPA_DSSTox" "OS(=O)(=O)C1=CC2=CC=CC=C2C=C1" "?" "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)" "KVBGVZZKJNLNJU-UHFFFAOYSA-N" FALSE TRUE 4440 3 5 "120-21-8" "DTXSID0021963" "4-(Diethylamino)benzaldehyde" "EPA_DSSTox" "CCN(CC)C1C=CC(C=O)=CC=1" "?" "InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3" "MNFZZNNFORDXSV-UHFFFAOYSA-N" FALSE TRUE 6400 4 5 "120-23-0" "DTXSID2042195" "2-Naphthoxyacetic acid" "EPA_DSSTox" "OC(=O)COC1C=C2C=CC=CC2=CC=1" "?" "InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)" "RZCJYMOBWVJQGV-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "120-32-1" "DTXSID5020154" "Clorophene" "EPA_DSSTox" "OC1C=CC(Cl)=CC=1CC1C=CC=CC=1" "?" "InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2" "NCKMMSIFQUPKCK-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "120-34-3" "DTXSID30152642" "N-Sulfanilyl-3,4-xylamide" "EPA_DSSTox" "CC1C=CC(=CC=1C)C(=O)NS(=O)(=O)C1C=CC(N)=CC=1" "?" "InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)" "LFAXYIHYMGEIHW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "120-35-4" "DTXSID0051607" "3-Amino-4-methoxybenzanilide" "EPA_DSSTox" "COC1C=CC(=CC=1N)C(=O)NC1C=CC=CC=1" "?" "InChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)" "LHMQDVIHBXWNII-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "120-36-5" "DTXSID0020440" "Dichlorprop" "EPA_DSSTox" "CC(OC1C=CC(Cl)=CC=1Cl)C(O)=O" "?" "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)" "MZHCENGPTKEIGP-UHFFFAOYSA-N" FALSE FALSE 344 2 4 "120-40-1" "DTXSID5025491" "N,N-Bis(2-hydroxyethyl)dodecanamide" "EPA_DSSTox" "CCCCCCCCCCCC(=O)N(CCO)CCO" "?" "InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3" "AOMUHOFOVNGZAN-UHFFFAOYSA-N" FALSE TRUE 2700 3 5 "120-45-6" "DTXSID9047091" "1-Phenylethyl propionate" "EPA_DSSTox" "CC(OC(=O)CC)C1C=CC=CC=1" "?" "InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" "WCIQNYOXLZQQMU-UHFFFAOYSA-N" FALSE TRUE 5200 4 5 "120-46-7" "DTXSID3041247" "1,3-Diphenyl-1,3-propanedione" "EPA_DSSTox" "O=C(CC(=O)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2" "NZZIMKJIVMHWJC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "120-47-8" "DTXSID9022528" "Ethylparaben" "EPA_DSSTox" "CCOC(=O)C1C=CC(O)=CC=1" "?" "InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3" "NUVBSKCKDOMJSU-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "120-50-3" "DTXSID6047074" "Isobutyl benzoate" "EPA_DSSTox" "CC(C)COC(=O)C1C=CC=CC=1" "?" "InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" "KYZHGEFMXZOSJN-UHFFFAOYSA-N" FALSE TRUE 5600 4 5 "120-51-4" "DTXSID8029153" "Benzyl benzoate" "EPA_DSSTox" "O=C(OCC1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" "SESFRYSPDFLNCH-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "120-55-8" "DTXSID0026967" "Diethylene glycol dibenzoate" "EPA_DSSTox" "O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1" "?" "InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2" "NXQMCAOPTPLPRL-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "120-58-1" "DTXSID2020767" "Isosafrole" "EPA_DSSTox" "CC=CC1=CC2OCOC=2C=C1" "?" "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3" "VHVOLFRBFDOUSH-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "120-62-7" "DTXSID1021168" "Piperonyl sulfoxide" "EPA_DSSTox" "CCCCCCCCS(=O)C(C)CC1C=CC2OCOC=2C=1" "?" "InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3" "ATTZFSUZZUNHBP-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "120-67-2" NA NA "Public_CrossChecked" "OCCOC1=CC=C(Cl)C=C1Cl" "?" "InChI=1S/C8H8Cl2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4H2" "PCCMNBRZMKANQD-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "120-72-9" "DTXSID0020737" "Indole" "EPA_DSSTox" "C1=CC=CC2NC=CC=21" "?" "InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" "SIKJAQJRHWYJAI-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "120-78-5" "DTXSID1020146" "2,2'-Dithiobisbenzothiazole" "EPA_DSSTox" "C1=CC=CC2SC(=NC=21)SSC1=NC2C=CC=CC=2S1" "?" "InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H" "AFZSMODLJJCVPP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "120-80-9" "DTXSID3020257" "Catechol" "EPA_DSSTox" "OC1C=CC=CC=1O" "?" "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" "YCIMNLLNPGFGHC-UHFFFAOYSA-N" FALSE FALSE 260 2 3 "120-82-1" "DTXSID0021965" "1,2,4-Trichlorobenzene" "EPA_DSSTox" "ClC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" "PBKONEOXTCPAFI-UHFFFAOYSA-N" FALSE FALSE 756 3 4 "120-83-2" "DTXSID1020439" "2,4-Dichlorophenol" "EPA_DSSTox" "OC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "HFZWRUODUSTPEG-UHFFFAOYSA-N" TRUE FALSE 47 1 2 "120-95-6" "DTXSID9026974" "2,4-Bis(2-methylbutan-2-yl)phenol" "EPA_DSSTox" "CC(C)(CC)C1C=C(C=CC=1O)C(C)(C)CC" "?" "InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3" "WMVJWKURWRGJCI-UHFFFAOYSA-N" FALSE FALSE 330 2 4 "120-97-8" "DTXSID1022922" "Dichlorphenamide" "EPA_DSSTox" "NS(=O)(=O)C1=CC(Cl)=C(Cl)C(=C1)S(N)(=O)=O" "?" "InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)" "GJQPMPFPNINLKP-UHFFFAOYSA-N" FALSE TRUE 10070 4 5 "12002-53-8" "DTXSID9035678" "Trimedlure" "EPA_DSSTox" "CC1CC(Cl)CCC1C(=O)OC(C)(C)C" "?" "InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3" "APMORJJNVZMVQK-UHFFFAOYSA-N" FALSE TRUE 4556 3 5 "12002-54-9" NA NA "Public_CrossChecked" "ClC(Cl)=C(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" "UCNVFOCBFJOQAL-UHFFFAOYSA-N" FALSE FALSE 880 3 4 "120068-36-2" "DTXSID6074750" "Fipronil Sulfone" "EPA_DSSTox" "NC1=C(C(C#N)=NN1C1C(Cl)=CC(=CC=1Cl)C(F)(F)F)S(=O)(=O)C(F)(F)F" "?" "InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2" "LGHZJDKSVUTELU-UHFFFAOYSA-N" FALSE FALSE 184 2 3 "120068-37-3" "DTXSID4034609" "Fipronil" "EPA_DSSTox" "NC1=C(C(C#N)=NN1C1C(Cl)=CC(=CC=1Cl)C(F)(F)F)S(=O)C(F)(F)F" "?" "InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2" "ZOCSXAVNDGMNBV-UHFFFAOYSA-N" FALSE FALSE 92 2 3 "120162-55-2" "DTXSID8041614" "Azimsulfuron" "EPA_DSSTox" "CN1N=NC(=N1)C1C=NN(C)C=1S(=O)(=O)NC(=O)NC1N=C(C=C(N=1)OC)OC" "?" "InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)" "MAHPNPYYQAIOJN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "12069-32-8" "DTXSID4051615" "Boron carbide" "EPA_DSSTox" "B12B3B4B1C432" "?" "InChI=1S/CB4/c2-1-3(2)5(1)4(1)2" "INAHAJYZKVIDIZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1209-98-9" NA NA "Public_CrossChecked" "CCNC1C(C2CC1CC2)C1C=CC=CC=1" "?" "InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3" "IKFBPFGUINLYQI-UHFFFAOYSA-N" FALSE FALSE 83 2 3 "120923-37-7" "DTXSID7057945" "Amidosulfuron" "EPA_DSSTox" "CS(=O)(=O)N(C)S(=O)(=O)N/C(/O)=N/C1=NC(=CC(=N1)OC)OC" "?" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "CTTHWASMBLQOFR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "121-00-6" "DTXSID7040788" "2-tert-Butyl-4-methoxyphenol" "EPA_DSSTox" "COC1C=C(C(O)=CC=1)C(C)(C)C" "?" "InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3" "MRBKEAMVRSLQPH-UHFFFAOYSA-N" FALSE TRUE 2910 3 5 "121-06-2" "DTXSID70891326" "Tris(2,6-dimethylphenyl) phosphate" "EPA_DSSTox" "CC1C=CC=C(C)C=1OP(=O)(OC1C(C)=CC=CC=1C)OC1C(C)=CC=CC=1C" "?" "InChI=1S/C24H27O4P/c1-16-10-7-11-17(2)22(16)26-29(25,27-23-18(3)12-8-13-19(23)4)28-24-20(5)14-9-15-21(24)6/h7-15H,1-6H3" "QLORRTLBSJTMSN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "121-14-2" "DTXSID0020529" "2,4-Dinitrotoluene" "EPA_DSSTox" "CC1C=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" "RMBFBMJGBANMMK-UHFFFAOYSA-N" FALSE FALSE 269 2 3 "121-17-5" "DTXSID2024799" "1-Chloro-2-nitro-4-(trifluoromethyl)benzene" "EPA_DSSTox" "[O-][N+](=O)C1C=C(C=CC=1Cl)C(F)(F)F" "?" "InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H" "TZGFQIXRVUHDLE-UHFFFAOYSA-N" FALSE FALSE 1075 3 4 "121-20-0" "DTXSID9041788" "Cinerin II" "EPA_DSSTox" "COC(=O)C(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC)=C2C)C1(C)C" "?" "InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3" "SHCRDCOTRILILT-UHFFFAOYSA-N" FALSE FALSE 1030 3 4 "121-21-1" "DTXSID4034499" "Pyrethrin I" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C" "?" "InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3" "ROVGZAWFACYCSP-UHFFFAOYSA-N" FALSE FALSE 260 2 3 "121-29-9" "DTXSID2042353" "Pyrethrin II" "EPA_DSSTox" "COC(=O)C(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C" "?" "InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3" "VJFUPGQZSXIULQ-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "121-33-5" "DTXSID0021969" "4-Hydroxy-3-methoxybenzaldehyde" "EPA_DSSTox" "COC1C=C(C=O)C=CC=1O" "?" "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" "MWOOGOJBHIARFG-UHFFFAOYSA-N" FALSE FALSE 1790.5 3 4 "121-39-1" "DTXSID8025886" "Ethyl 3-phenylglycidate" "EPA_DSSTox" "CCOC(=O)C1OC1C1C=CC=CC=1" "?" "InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3" "GOMAKLPNAAZVCJ-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "121-43-7" "DTXSID0037738" "Trimethyl borate" "EPA_DSSTox" "COB(OC)OC" "?" "InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3" "WRECIMRULFAWHA-UHFFFAOYSA-N" FALSE TRUE 6140 4 5 "121-44-8" "DTXSID3024366" "Triethylamine" "EPA_DSSTox" "CCN(CC)CC" "?" "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" "ZMANZCXQSJIPKH-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "121-45-9" "DTXSID4026979" "Trimethyl phosphite" "EPA_DSSTox" "COP(OC)OC" "?" "InChI=1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3" "CYTQBVOFDCPGCX-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "121-54-0" "DTXSID6023810" "Benzethonium chloride" "EPA_DSSTox" "CC(C)(C)CC(C)(C)C1C=CC(=CC=1)OCCOCC[N+](C)(C)CC1C=CC=CC=1" "[Cl-]" "InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1" "SIYLLGKDQZGJHK-UHFFFAOYSA-N" FALSE FALSE 368 2 4 "121-60-8" "DTXSID8026981" "4-(Acetylamino)benzenesulfonyl chloride" "EPA_DSSTox" "CC(=O)NC1C=CC(=CC=1)S(=O)(=O)Cl" "?" "InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)" "GRDXCFKBQWDAJH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "121-69-7" "DTXSID2020507" "N,N-Dimethylaniline" "EPA_DSSTox" "CN(C)C1C=CC=CC=1" "?" "InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" "JLTDJTHDQAWBAV-UHFFFAOYSA-N" FALSE FALSE 951 3 4 "121-73-3" "DTXSID4021971" "1-Chloro-3-nitrobenzene" "EPA_DSSTox" "[O-][N+](=O)C1C=C(Cl)C=CC=1" "?" "InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H" "KMAQZIILEGKYQZ-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "121-75-5" "DTXSID4020791" "Malathion" "EPA_DSSTox" "CCOC(=O)C(CC(=O)OCC)SP(=S)(OC)OC" "?" "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3" "JXSJBGJIGXNWCI-UHFFFAOYSA-N" FALSE FALSE 1187.5 3 4 "121-81-3" "DTXSID0045836" "Nitromide" "EPA_DSSTox" "NC(=O)C1C=C(C=C(C=1)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)" "UUKWKUSGGZNXGA-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "121-82-4" "DTXSID9024142" "Cyclonite" "EPA_DSSTox" "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" "XTFIVUDBNACUBN-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "121-87-9" "DTXSID4021973" "2-Chloro-4-nitroaniline" "EPA_DSSTox" "NC1C=CC(=CC=1Cl)[N+]([O-])=O" "?" "InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2" "LOCWBQIWHWIRGN-UHFFFAOYSA-N" FALSE TRUE 6430 4 5 "121-88-0" "DTXSID1020063" "2-Amino-5-nitrophenol" "EPA_DSSTox" "NC1C=CC(=CC=1O)[N+]([O-])=O" "?" "InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2" "DOPJTDJKZNWLRB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "121-89-1" "DTXSID1025722" "3-Nitroacetophenone" "EPA_DSSTox" "CC(=O)C1C=C(C=CC=1)[N+]([O-])=O" "?" "InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3" "ARKIFHPFTHVKDT-UHFFFAOYSA-N" FALSE TRUE 3250 3 5 "121-91-5" "DTXSID3021485" "1,3-Benzenedicarboxylic acid" "EPA_DSSTox" "OC(=O)C1C=C(C=CC=1)C(O)=O" "?" "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" "QQVIHTHCMHWDBS-UHFFFAOYSA-N" FALSE TRUE 10400 4 5 "1210-05-5" "DTXSID00153101" "Diphenaldehyde" "EPA_DSSTox" "O=CC1C=CC=CC=1C1C=CC=CC=1C=O" "?" "InChI=1S/C14H10O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-10H" "HJFGULDHUDIPDA-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "1211-28-5" NA NA "Public_CrossChecked" "CCCC(CC1C=CC=CC=1)N1CCCC1" "Cl" "InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3" "OJCPSBCUMRIPFL-UHFFFAOYSA-N" FALSE FALSE 278 2 3 "121158-58-5" "DTXSID9029853" "Phenol, dodecyl-, branched" "EPA_DSSTox" "CCC(C)C(C)C(C)CCC1C=CC(O)=CC=1" "?" "InChI=1S/C16H26O/c1-5-12(2)14(4)13(3)6-7-15-8-10-16(17)11-9-15/h8-14,17H,5-7H2,1-4H3" "AOOKHLGAVNECET-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "1212-29-9" "DTXSID9020451" "N,N'-Dicyclohexylthiourea" "EPA_DSSTox" "S=C(NC1CCCCC1)NC1CCCCC1" "?" "InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)" "KAJICSGLHKRDLN-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "12122-67-7" "DTXSID5021465" "Zineb" "EPA_DSSTox" "SC(=S)NCCNC(S)=S" "[Zn+2]" "InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)" "AWYFNIZYMPNGAI-UHFFFAOYSA-N" FALSE FALSE 1850 3 4 "1214-39-7" "DTXSID7032630" "N-Benzyladenine" "EPA_DSSTox" "C(NC1NC=NC2=NC=NC2=1)C1C=CC=CC=1" "?" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "NWBJYWHLCVSVIJ-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "121489-04-1" NA NA "Public_CrossChecked" "CC(C)OC(=O)C1C(C(C(=O)OCCN(C)CC2=CC=C(F)C=C2)C(C)=NC=1C)C1C=CC=C2OCOC2=1" "?" "InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,24,26H,13-16H2,1-5H3" "XAAXIPRRQPYAFW-UHFFFAOYSA-N" FALSE FALSE 64 2 3 "1215-83-4" "DTXSID7047807" "Clobutinol hydrochloride" "EPA_DSSTox" "CC(CN(C)C)C(C)(O)CC1C=CC(Cl)=CC=1" "Cl" "InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3" "KVHHQGIIZCJATJ-UHFFFAOYSA-N" FALSE FALSE 802 3 4 "121518-45-4" "DTXSID1074121" "Phenol, 2,4-dichloro-3-ethyl-" "EPA_DSSTox" "CCC1=C(Cl)C(O)=CC=C1Cl" "?" "InChI=1S/C8H8Cl2O/c1-2-5-6(9)3-4-7(11)8(5)10/h3-4,11H,2H2,1H3" "DEHWRJWKQDWKDP-UHFFFAOYSA-N" FALSE TRUE 2263 3 5 "121552-61-2" "DTXSID1032359" "Cyprodinil" "EPA_DSSTox" "CC1=CC(=NC(NC2C=CC=CC=2)=N1)C1CC1" "?" "InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)" "HAORKNGNJCEJBX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "121625-72-7" "DTXSID00153323" "1-Isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-3-indoleacetic acid" "EPA_DSSTox" "CC1=C(CC(O)=O)C2=C(CC(C)(C)CC2=O)N1CC(C)C" "?" "InChI=1S/C17H25NO3/c1-10(2)9-18-11(3)12(6-15(20)21)16-13(18)7-17(4,5)8-14(16)19/h10H,6-9H2,1-5H3,(H,20,21)" "VTUCUFBISPCBQM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "121652-76-4" NA NA "Public_CrossChecked" "CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C)C1N(C)CCC21C" "?" "InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)" "RRGMXBQMCUKRLH-UHFFFAOYSA-N" TRUE FALSE 25.1 1 2 "121771-84-4" "DTXSID80153366" "3H-Imidazo(2,1-b)(3)benzazepine, 2,5,6,11-tetrahydro-, sulfate (1:1)" "EPA_DSSTox" "C1C2C=CC=CC=2CCN2CCN=C21" "S(O)(O)(=O)=O" "InChI=1S/C12H14N2/c1-2-4-11-9-12-13-6-8-14(12)7-5-10(11)3-1/h1-4H,5-9H2" "DWIKKRTTWAYFDC-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "121776-33-8" "DTXSID4041999" "Furilazole" "EPA_DSSTox" "CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1" "?" "InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3" "MCNOFYBITGAAGM-UHFFFAOYSA-N" FALSE FALSE 521 3 4 "1218-35-5" "DTXSID3045223" "Xylometazoline hydrochloride" "EPA_DSSTox" "CC1C=C(C=C(C)C=1CC1NCCN=1)C(C)(C)C" "Cl" "InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)" "HUCJFAOMUPXHDK-UHFFFAOYSA-N" FALSE FALSE 230 2 3 "121808-62-6" "DTXSID0046199" "Pidotimod" "EPA_DSSTox" "OC(=O)C1CSCN1C(=O)C1CCC(=O)N1" "?" "InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)" "UUTKICFRNVKFRG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "122-00-9" "DTXSID9044374" "p-Methylacetophenone" "EPA_DSSTox" "CC1C=CC(=CC=1)C(C)=O" "?" "InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3" "GNKZMNRKLCTJAY-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "122-01-0" "DTXSID4051619" "4-Chlorobenzoyl chloride" "EPA_DSSTox" "O=C(Cl)C1=CC=C(Cl)C=C1" "?" "InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H" "RKIDDEGICSMIJA-UHFFFAOYSA-N" FALSE TRUE 3150 3 5 "122-04-3" "DTXSID9025742" "4-Nitrobenzoyl chloride" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)C(=O)Cl" "?" "InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H" "SKDHHIUENRGTHK-UHFFFAOYSA-N" FALSE TRUE 5600 4 5 "122-09-8" "DTXSID9023461" "Phentermine" "EPA_DSSTox" "CC(C)(N)CC1C=CC=CC=1" "?" "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3" "DHHVAGZRUROJKS-UHFFFAOYSA-N" FALSE FALSE 151 2 3 "122-10-1" "DTXSID3041875" "Dimethyl 3-hydroxyglutaconate dimethyl phosphate" "EPA_DSSTox" "COC(=O)C=C(CC(=O)OC)OP(=O)(OC)OC" "?" "InChI=1S/C9H15O8P/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4/h5H,6H2,1-4H3" "BZSSHIWHSJYWAD-UHFFFAOYSA-N" TRUE FALSE 31 1 2 "122-14-5" "DTXSID4032613" "Fenitrothion" "EPA_DSSTox" "CC1C=C(C=CC=1[N+]([O-])=O)OP(=S)(OC)OC" "?" "InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3" "ZNOLGFHPUIJIMJ-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "122-15-6" "DTXSID8041872" "Dimetan" "EPA_DSSTox" "CN(C)C(=O)OC1CC(C)(C)CC(=O)C=1" "?" "InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3" "ITEQSCBLCCNACE-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "122-31-6" "DTXSID70153456" "1,1,3,3-Tetraethoxypropane" "EPA_DSSTox" "CCOC(CC(OCC)OCC)OCC" "?" "InChI=1S/C11H24O4/c1-5-12-10(13-6-2)9-11(14-7-3)15-8-4/h10-11H,5-9H2,1-4H3" "KVJHGPAAOUGYJX-UHFFFAOYSA-N" FALSE FALSE 1610 3 4 "122-32-7" "DTXSID3026988" "Glyceryl trioleate" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC" "?" "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3" "PHYFQTYBJUILEZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "122-34-9" "DTXSID4021268" "Simazine" "EPA_DSSTox" "CCNC1=NC(Cl)=NC(NCC)=N1" "?" "InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)" "ODCWYMIRDDJXKW-UHFFFAOYSA-N" FALSE FALSE 971 3 4 "122-39-4" "DTXSID4021975" "Diphenylamine" "EPA_DSSTox" "C1=CC=CC=C1NC1C=CC=CC=1" "?" "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" "DMBHHRLKUKUOEG-UHFFFAOYSA-N" FALSE FALSE 1120 3 4 "122-42-9" "DTXSID7020766" "Propham" "EPA_DSSTox" "CC(C)OC(=O)NC1C=CC=CC=1" "?" "InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)" "VXPLXMJHHKHSOA-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "122-43-0" "DTXSID9059541" "Benzeneacetic acid, butyl ester" "EPA_DSSTox" "CCCCOC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3" "LDOXTQYWWYXYSQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "122-48-5" "DTXSID8047420" "4-(4-Hydroxy-3-methoxyphenyl)-2-butanone" "EPA_DSSTox" "CC(=O)CCC1=CC(OC)=C(O)C=C1" "?" "InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3" "OJYLAHXKWMRDGS-UHFFFAOYSA-N" FALSE TRUE 2580 3 5 "122-51-0" "DTXSID8041957" "Ethyl orthoformate" "EPA_DSSTox" "CCOC(OCC)OCC" "?" "InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3" "GKASDNZWUGIAMG-UHFFFAOYSA-N" FALSE TRUE 7060 4 5 "122-52-1" "DTXSID2026991" "Triethyl phosphite" "EPA_DSSTox" "CCOP(OCC)OCC" "?" "InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3" "BDZBKCUKTQZUTL-UHFFFAOYSA-N" FALSE FALSE 1840 3 4 "122-57-6" "DTXSID4025662" "Methyl styryl ketone" "EPA_DSSTox" "CC(=O)C=CC1C=CC=CC=1" "?" "InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3" "BWHOZHOGCMHOBV-UHFFFAOYSA-N" FALSE TRUE 2031 3 5 "122-59-8" "DTXSID9025873" "Phenoxyacetic acid" "EPA_DSSTox" "OC(=O)COC1C=CC=CC=1" "?" "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" "LCPDWSOZIOUXRV-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "122-60-1" "DTXSID8021145" "Phenyl glycidyl ether" "EPA_DSSTox" "C(OC1C=CC=CC=1)C1CO1" "?" "InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2" "FQYUMYWMJTYZTK-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "122-62-3" "DTXSID7025055" "Bis(2-ethylhexyl) decanedioate" "EPA_DSSTox" "CCCCC(COC(=O)CCCCCCCCC(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3" "VJHINFRRDQUWOJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "122-63-4" "DTXSID4044791" "Benzyl propanoate" "EPA_DSSTox" "CCC(=O)OCC1C=CC=CC=1" "?" "InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3" "VHOMAPWVLKRQAZ-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "122-68-9" "DTXSID9047411" "3-Phenylpropyl cinnamate" "EPA_DSSTox" "O=C(C=CC1C=CC=CC=1)OCCCC1C=CC=CC=1" "?" "InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2" "LYRAHIUDQRJGGZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "122-69-0" "DTXSID7047647" "3-Phenyl-2-propen-1-yl 3-phenylacrylate" "EPA_DSSTox" "O=C(C=CC1C=CC=CC=1)OCC=CC1C=CC=CC=1" "?" "InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2" "NQBWNECTZUOWID-UHFFFAOYSA-N" FALSE TRUE 4200 3 5 "122-78-1" "DTXSID3021483" "Phenylacetaldehyde" "EPA_DSSTox" "O=CCC1C=CC=CC=1" "?" "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" "DTUQWGWMVIHBKE-UHFFFAOYSA-N" FALSE FALSE 1550 3 4 "122-82-7" "DTXSID5044526" "N-(4-Ethoxyphenyl)-3-oxobutanamide" "EPA_DSSTox" "CC(=O)CC(=O)NC1C=CC(=CC=1)OCC" "?" "InChI=1S/C12H15NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7H,3,8H2,1-2H3,(H,13,15)" "WWROGCAUSKGAMX-UHFFFAOYSA-N" FALSE FALSE 176 2 3 "122-84-9" "DTXSID9059545" "2-Propanone, 1-(4-methoxyphenyl)-" "EPA_DSSTox" "CC(=O)CC1=CC=C(C=C1)OC" "?" "InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3" "WFWKNGZODAOLEO-UHFFFAOYSA-N" FALSE TRUE 3330 3 5 "122-88-3" "DTXSID9034282" "4-Chlorophenoxyacetic acid" "EPA_DSSTox" "OC(=O)COC1C=CC(Cl)=CC=1" "?" "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)" "SODPIMGUZLOIPE-UHFFFAOYSA-N" FALSE FALSE 850 3 4 "122-99-6" "DTXSID9021976" "2-Phenoxyethanol" "EPA_DSSTox" "OCCOC1C=CC=CC=1" "?" "InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2" "QCDWFXQBSFUVSP-UHFFFAOYSA-N" FALSE FALSE 1372.5 3 4 "1220-83-3" "DTXSID8045351" "Sulfamonomethoxine" "EPA_DSSTox" "COC1C=C(NS(=O)(=O)C2C=CC(N)=CC=2)N=CN=1" "?" "InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)" "WMPXPUYPYQKQCX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1220-94-6" "DTXSID8051621" "C.I. Solvent Violet 12" "EPA_DSSTox" "CNC1=CC=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O" "?" "InChI=1S/C15H12N2O2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,16H2,1H3" "ICVRBKCRXNVOJC-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "122005-23-6" NA NA "Public_CrossChecked" "OC1(C(Cl)Cl)C(=C(Cl)Cl)C(Cl)(Cl)C(O)C1(Cl)Cl" "?" "InChI=1S/C7H4Cl8O2/c8-2(9)1-5(17,4(10)11)7(14,15)3(16)6(1,12)13/h3-4,16-17H" "NRIHIELKVOSNAZ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "122006-32-0" NA NA "Public_CrossChecked" "OC1C(Cl)(Cl)C(C=O)=C(C1(Cl)Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C7H3Cl7O2/c8-5(9)2(1-15)3(7(12,13)14)6(10,11)4(5)16/h1,4,16H" "DXCKXLJBDSYGTI-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "122008-85-9" "DTXSID1034503" "Cyhalofop-butyl" "EPA_DSSTox" "CCCCOC(=O)C(C)OC1C=CC(=CC=1)OC1C=CC(=CC=1F)C#N" "?" "InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3" "TYIYMOAHACZAMQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "122022-77-9" NA NA "Public_CrossChecked" "OC1C(Cl)(Cl)C2(OC2Cl)C(=C(Cl)Cl)C1(Cl)Cl" "?" "InChI=1S/C7H3Cl7O2/c8-2(9)1-5(4(10)16-5)7(13,14)3(15)6(1,11)12/h3-4,15H" "PHUXLMFYGOIQKL-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "122089-28-5" NA NA "Public_CrossChecked" "OC1C(Cl)(Cl)C2(OC2Cl)C(=C(Cl)Cl)C1(Cl)Cl" "?" "InChI=1S/C7H3Cl7O2/c8-2(9)1-5(4(10)16-5)7(13,14)3(15)6(1,11)12/h3-4,15H" "PHUXLMFYGOIQKL-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1221-56-3" "DTXSID9048271" "Ipodate sodium" "EPA_DSSTox" "CN(C)C=NC1C(I)=C(CCC(O)=O)C(I)=CC=1I" "[Na+]" "InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)" "YQNFBOJPTAXAKV-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "122185-09-5" "DTXSID1073816" "2,15-Dioxa-3,14-disilahexadecane, 3,3,14,14-tetramethoxy-" "EPA_DSSTox" "CO[Si](CCCCCCCCCC[Si](OC)(OC)OC)(OC)OC" "?" "InChI=1S/C16H38O6Si2/c1-17-23(18-2,19-3)15-13-11-9-7-8-10-12-14-16-24(20-4,21-5)22-6/h7-16H2,1-6H3" "JFFBPULXPLWPAA-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "1222-05-5" "DTXSID8027373" "Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-" "EPA_DSSTox" "CC1(C)C(C)C(C)(C)C2=CC3COCC(C)C=3C=C12" "?" "InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3" "ONKNPOPIGWHAQC-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "1222-57-7" "DTXSID9057630" "Zolimidine" "EPA_DSSTox" "CS(=O)(=O)C1C=CC(=CC=1)C1=CN2C=CC=CC2=N1" "?" "InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3" "VSLIUWLPFRVCDL-UHFFFAOYSA-N" FALSE TRUE 3710 3 5 "12222-78-5" NA NA "Public_CrossChecked" "NC1=CC=C(O)C2=C1C(=O)C1=C(C2=O)C(N)=C(C=C1O)C1C=CC(O)=CC=1" "?" "InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2" "OXLITIGRBOEDEZ-UHFFFAOYSA-N" FALSE TRUE 6380 4 5 "12225-18-2" "DTXSID9041736" "C.I. Pigment Yellow 97" "EPA_DSSTox" "CC(=O)C(N=NC1C=C(OC)C(=CC=1OC)S(=O)(=O)NC1C=CC=CC=1)C(=O)NC1C=C(OC)C(Cl)=CC=1OC" "?" "InChI=1S/C26H27ClN4O8S/c1-15(32)25(26(33)28-18-12-20(36-2)17(27)11-21(18)37-3)30-29-19-13-23(39-5)24(14-22(19)38-4)40(34,35)31-16-9-7-6-8-10-16/h6-14,25,31H,1-5H3,(H,28,33)" "WNWZKKBGFYKSGA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "122277-22-9" "DTXSID90153559" "Benzoic acid, 2-((aminocarbonyl)oxy)-5-bromo-, ethyl ester" "EPA_DSSTox" "CCOC(=O)C1C=C(Br)C=CC=1OC(N)=O" "?" "InChI=1S/C10H10BrNO4/c1-2-15-9(13)7-5-6(11)3-4-8(7)16-10(12)14/h3-5H,2H2,1H3,(H2,12,14)" "FRYMTGAPYWWVQL-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "122277-24-1" "DTXSID60153561" "Benzoic acid, 2-((aminocarbonyl)oxy)-5-methyl-, phenyl ester" "EPA_DSSTox" "CC1C=C(C(=CC=1)OC(N)=O)C(=O)OC1C=CC=CC=1" "?" "InChI=1S/C15H13NO4/c1-10-7-8-13(20-15(16)18)12(9-10)14(17)19-11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,18)" "UTPCTWMCEYVCFX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "122277-25-2" "DTXSID20153562" "Benzoic acid, 2-((aminocarbonyl)oxy)-5-chloro-, 3-methylphenyl ester" "EPA_DSSTox" "CC1C=C(C=CC=1)OC(=O)C1C=C(Cl)C=CC=1OC(N)=O" "?" "InChI=1S/C15H12ClNO4/c1-9-3-2-4-11(7-9)20-14(18)12-8-10(16)5-6-13(12)21-15(17)19/h2-8H,1H3,(H2,17,19)" "BKUIJBRIBDXWMR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1223-31-0" "DTXSID9061629" "Benzene, 1,1'-thiobis[4-nitro-" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)SC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H" "ZZTJMQPRKBNGNX-UHFFFAOYSA-N" FALSE FALSE 1490 3 4 "12237-62-6" NA NA "Public_CrossChecked" "OC1C=CC(NC2C=CC=CC=2)=C2C=1C(=O)C1C=CC=CC=1C2=O" "?" "InChI=1S/C20H13NO3/c22-16-11-10-15(21-12-6-2-1-3-7-12)17-18(16)20(24)14-9-5-4-8-13(14)19(17)23/h1-11,21-22H" "ZNQIAQXHADXXQI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1224-63-1" NA NA "Public_CrossChecked" "CCOP(=S)(OC(=CCl)C1C=CC(Cl)=CC=1Cl)OCC" "?" "InChI=1S/C12H14Cl3O3PS/c1-3-16-19(20,17-4-2)18-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3" "COBDTFDDPRCJJX-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "122453-73-0" "DTXSID9032533" "Chlorfenapyr" "EPA_DSSTox" "CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3" "CWFOCCVIPCEQCK-UHFFFAOYSA-N" FALSE FALSE 560 3 4 "1225-25-8" NA NA "Public_CrossChecked" "CN(C)C(C(C)O)C(=O)N(C)C1C=CC(=CC=1)OCC" "[Cl-]" "InChI=1S/C15H24N2O3/c1-6-20-13-9-7-12(8-10-13)17(5)15(19)14(11(2)18)16(3)4/h7-11,14,18H,6H2,1-5H3" "MCLMACLXARTOSR-UHFFFAOYSA-N" FALSE FALSE 1350 3 4 "1225-55-4" "DTXSID8046951" "Protriptyline hydrochloride" "EPA_DSSTox" "CNCCCC1C2C=CC=CC=2C=CC2C=CC=CC=21" "Cl" "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3" "BWPIARFWQZKAIA-UHFFFAOYSA-N" FALSE FALSE 299 2 3 "1225-60-1" "DTXSID1046845" "Isothipendyl hydrochloride" "EPA_DSSTox" "CN(C)C(C)CN1C2N=CC=CC=2SC2C=CC=CC1=2" "Cl" "InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3" "OQJBSDFFQWMKBQ-UHFFFAOYSA-N" FALSE FALSE 1220 3 4 "1225-65-6" "DTXSID10153632" "Prothipendyl hydrochloride" "EPA_DSSTox" "CN(C)CCCN1C2N=CC=CC=2SC2C=CC=CC1=2" "Cl" "InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3" "JTTAUPUMOLRVRA-UHFFFAOYSA-N" FALSE FALSE 610 3 4 "122548-33-8" "DTXSID2057946" "Imazosulfuron" "EPA_DSSTox" "COC1=CC(=NC(/N=C(\O)/NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)=N1)OC" "?" "InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)" "NAGRVUXEKKZNHT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "122836-35-5" "DTXSID6032645" "Sulfentrazone" "EPA_DSSTox" "CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl" "?" "InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3" "OORLZFUTLGXMEF-UHFFFAOYSA-N" FALSE TRUE 2855 3 5 "1229-29-4" "DTXSID8045145" "Doxepin hydrochloride" "EPA_DSSTox" "CN(C)CCC=C1C2C=CC=CC=2COC2C=CC=CC=21" "Cl" "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" "ODQWQRRAPPTVAG-UHFFFAOYSA-N" FALSE FALSE 147 2 3 "1229-55-6" "DTXSID3061635" "2-Naphthalenol, 1-[(2-methoxyphenyl)azo]-" "EPA_DSSTox" "COC1C=CC=CC=1N=NC1C(O)=CC=C2C=CC=CC2=1" "?" "InChI=1S/C17H14N2O2/c1-21-16-9-5-4-8-14(16)18-19-17-13-7-3-2-6-12(13)10-11-15(17)20/h2-11,20H,1H3" "ALLOLPOYFRLCCX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1229-69-2" "DTXSID40153781" "Soventol hydrochloride" "EPA_DSSTox" "CN1CCC(CC1)N(CC1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3" "VZSXTYKGYWISGQ-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "123-00-2" "DTXSID4041521" "4-Morpholinepropanamine" "EPA_DSSTox" "NCCCN1CCOCC1" "?" "InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2" "UIKUBYKUYUSRSM-UHFFFAOYSA-N" FALSE TRUE 3560 3 5 "123-03-5" "DTXSID6041761" "Cetylpyridinium chloride" "EPA_DSSTox" "CCCCCCCCCCCCCCCC[N+]1C=CC=CC=1" "[Cl-]" "InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1" "NEUSVAOJNUQRTM-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "123-04-6" "DTXSID40861758" "3-(Chloromethyl)-heptane" "EPA_DSSTox" "CCCCC(CCl)CC" "?" "InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3" "WLVCBAMXYMWGLJ-UHFFFAOYSA-N" FALSE TRUE 7340 4 5 "123-09-1" "DTXSID8023973" "4-Chlorophenyl methyl sulfide" "EPA_DSSTox" "CSC1C=CC(Cl)=CC=1" "?" "InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3" "KIQQUVJOLVCZKG-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "123-11-5" "DTXSID2026997" "4-Methoxybenzaldehyde" "EPA_DSSTox" "COC1C=CC(C=O)=CC=1" "?" "InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3" "ZRSNZINYAWTAHE-UHFFFAOYSA-N" FALSE FALSE 1510 3 4 "123-15-9" "DTXSID9021978" "2-Methylpentanal" "EPA_DSSTox" "CCCC(C)C=O" "?" "InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3" "FTZILAQGHINQQR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123-17-1" "DTXSID8029159" "2,6,8-Trimethyl-4-nonanol" "EPA_DSSTox" "CC(CC(C)C)CC(O)CC(C)C" "?" "InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3" "LFEHSRSSAGQWNI-UHFFFAOYSA-N" FALSE TRUE 17000 4 5 "123-19-3" "DTXSID6047650" "4-Heptanone" "EPA_DSSTox" "CCCC(=O)CCC" "?" "InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3" "HCFAJYNVAYBARA-UHFFFAOYSA-N" FALSE TRUE 3730 3 5 "123-20-6" "DTXSID0074556" "Butanoic acid, ethenyl ester" "EPA_DSSTox" "CCCC(=O)OC=C" "?" "InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h4H,2-3,5H2,1H3" "MEGHWIAOTJPCHQ-UHFFFAOYSA-N" FALSE TRUE 8530 4 5 "123-25-1" "DTXSID2038732" "Diethyl butanedioate" "EPA_DSSTox" "CCOC(=O)CCC(=O)OCC" "?" "InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3" "DKMROQRQHGEIOW-UHFFFAOYSA-N" FALSE TRUE 8530 4 5 "123-29-5" "DTXSID1047651" "Ethyl nonanoate" "EPA_DSSTox" "CCCCCCCCC(=O)OCC" "?" "InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3" "BYEVBITUADOIGY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "123-32-0" "DTXSID6047652" "2,5-Dimethylpyrazine" "EPA_DSSTox" "CC1C=NC(C)=CN=1" "?" "InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3" "LCZUOKDVTBMCMX-UHFFFAOYSA-N" FALSE FALSE 1020 3 4 "123-33-1" "DTXSID9020792" "Maleic hydrazide" "EPA_DSSTox" "O=C1C=CC(=O)NN1" "?" "InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)" "BGRDGMRNKXEXQD-UHFFFAOYSA-N" FALSE TRUE 3800 3 5 "123-35-3" "DTXSID6025692" "Myrcene" "EPA_DSSTox" "CC(C)=CCCC(=C)C=C" "?" "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3" "UAHWPYUMFXYFJY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "123-39-7" "DTXSID0025608" "N-Methylformamide" "EPA_DSSTox" "CNC=O" "?" "InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)" "ATHHXGZTWNVVOU-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "123-42-2" "DTXSID6024917" "Diacetone alcohol" "EPA_DSSTox" "CC(=O)CC(C)(C)O" "?" "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" "SWXVUIWOUIDPGS-UHFFFAOYSA-N" FALSE TRUE 2520 3 5 "123-54-6" "DTXSID4021979" "2,4-Pentanedione" "EPA_DSSTox" "CC(=O)CC(C)=O" "?" "InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" "YRKCREAYFQTBPV-UHFFFAOYSA-N" FALSE FALSE 570 3 4 "123-56-8" "DTXSID8051629" "Succinimide" "EPA_DSSTox" "O=C1CCC(=O)N1" "?" "InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)" "KZNICNPSHKQLFF-UHFFFAOYSA-N" FALSE TRUE 14000 4 5 "123-62-6" "DTXSID1027007" "Propanoic anhydride" "EPA_DSSTox" "CCC(=O)OC(=O)CC" "?" "InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3" "WYVAMUWZEOHJOQ-UHFFFAOYSA-N" FALSE TRUE 2360 3 5 "123-63-7" "DTXSID9023419" "Paraldehyde" "EPA_DSSTox" "CC1OC(C)OC(C)O1" "?" "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" "SQYNKIJPMDEDEG-UHFFFAOYSA-N" FALSE FALSE 1530 3 4 "123-68-2" "DTXSID1047653" "Allyl hexanoate" "EPA_DSSTox" "CCCCCC(=O)OCC=C" "?" "InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3" "RCSBILYQLVXLJG-UHFFFAOYSA-N" FALSE FALSE 218 2 3 "123-69-3" "DTXSID20881237" "Musk" "EPA_DSSTox" "O=C1CCCCCC=CCCCCCCCCO1 |c:7|" "?" "InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-" "NVIPUOMWGQAOIT-RQOWECAXSA-N" FALSE FALSE 339 2 4 "123-72-8" "DTXSID8021513" "Butyraldehyde" "EPA_DSSTox" "CCCC=O" "?" "InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" "ZTQSAGDEMFDKMZ-UHFFFAOYSA-N" FALSE TRUE 2490 3 5 "123-75-1" "DTXSID3059559" "Pyrrolidine" "EPA_DSSTox" "C1CCCN1" "?" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" "RWRDLPDLKQPQOW-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "123-76-2" "DTXSID8021648" "4-Oxopentanoic acid" "EPA_DSSTox" "CC(=O)CCC(O)=O" "?" "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)" "JOOXCMJARBKPKM-UHFFFAOYSA-N" FALSE FALSE 1850 3 4 "123-77-3" "DTXSID0024553" "Azodicarbonamide" "EPA_DSSTox" "NC(=O)N=NC(N)=O" "?" "InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)" "XOZUGNYVDXMRKW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "123-79-5" "DTXSID2021606" "Dioctyl hexanedioate" "EPA_DSSTox" "CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC" "?" "InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3" "NEHDRDVHPTWWFG-UHFFFAOYSA-N" FALSE TRUE 9110 4 5 "123-81-9" "DTXSID0044527" "Ethane-1,2-diyl bis(sulfanylacetate)" "EPA_DSSTox" "O=C(CS)OCCOC(=O)CS" "?" "InChI=1S/C6H10O4S2/c7-5(3-11)9-1-2-10-6(8)4-12/h11-12H,1-4H2" "PSYGHMBJXWRQFD-UHFFFAOYSA-N" FALSE FALSE 330 2 4 "123-86-4" "DTXSID3021982" "Butyl acetate" "EPA_DSSTox" "CCCCOC(C)=O" "?" "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" "DKPFZGUDAPQIHT-UHFFFAOYSA-N" FALSE TRUE 10718 4 5 "123-91-1" "DTXSID4020533" "1,4-Dioxane" "EPA_DSSTox" "C1COCCO1" "?" "InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" "RYHBNJHYFVUHQT-UHFFFAOYSA-N" FALSE TRUE 4200 3 5 "123-92-2" "DTXSID9025453" "3-Methylbutyl acetate" "EPA_DSSTox" "CC(C)CCOC(C)=O" "?" "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" "MLFHJEHSLIIPHL-UHFFFAOYSA-N" FALSE TRUE 16600 4 5 "123-95-5" "DTXSID5027013" "Octadecanoic acid, butyl ester" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC(=O)OCCCC" "?" "InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3" "ULBTUVJTXULMLP-UHFFFAOYSA-N" FALSE TRUE 32000 4 5 "123-96-6" "DTXSID0027014" "2-Octanol" "EPA_DSSTox" "CCCCCCC(C)O" "?" "InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" "SJWFXCIHNDVPSH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123-99-9" "DTXSID8021640" "Nonanedioic acid" "EPA_DSSTox" "OC(=O)CCCCCCCC(O)=O" "?" "InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)" "BDJRBEYXGGNYIS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "123172-44-1" "DTXSID50153878" "2(3H)-Benzoxazolone, 6-(4-chlorobenzoyl)-3-methyl-" "EPA_DSSTox" "CN1C2C=CC(=CC=2OC1=O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C15H10ClNO3/c1-17-12-7-4-10(8-13(12)20-15(17)19)14(18)9-2-5-11(16)6-3-9/h2-8H,1H3" "CFTKMMJMJRFCBZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-45-2" "DTXSID10153879" "Methanone, (4-amino-3-hydroxyphenyl)(4-chlorophenyl)-" "EPA_DSSTox" "NC1C=CC(=CC=1O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C13H10ClNO2/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(16)7-9/h1-7,16H,15H2" "BMOVNFRJTYCMBI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-46-3" "DTXSID20153880" "Methanone, (4-chlorophenyl)(3-hydroxy-4-(methylamino)phenyl)-" "EPA_DSSTox" "CNC1C=CC(=CC=1O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C14H12ClNO2/c1-16-12-7-4-10(8-13(12)17)14(18)9-2-5-11(15)6-3-9/h2-8,16-17H,1H3" "NCWHJCRHMVXAIN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-48-5" "DTXSID40153882" "1-Butanone, 1-(3-hydroxy-4-(methylamino)phenyl)-" "EPA_DSSTox" "CCCC(=O)C1=CC(O)=C(C=C1)NC" "?" "InChI=1S/C11H15NO2/c1-3-4-10(13)8-5-6-9(12-2)11(14)7-8/h5-7,12,14H,3-4H2,1-2H3" "SAUMSXJWDAYTLN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-49-6" NA NA "Public_CrossChecked" "CC1OC2C=C(C=CC=2NC1=O)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C16H13NO3/c1-10-16(19)17-13-8-7-12(9-14(13)20-10)15(18)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,19)" "JKWSYIDKCIEIMG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-50-9" NA NA "Public_CrossChecked" "CC1OC2C=C(C=CC=2N(C)C1=O)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C17H15NO3/c1-11-17(20)18(2)14-9-8-13(10-15(14)21-11)16(19)12-6-4-3-5-7-12/h3-11H,1-2H3" "VJTIMODGBHVQBL-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-52-1" NA NA "Public_CrossChecked" "CC1OC2C=C(C=CC=2N(C)C1=O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C17H14ClNO3/c1-10-17(21)19(2)14-8-5-12(9-15(14)22-10)16(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3" "LJOKGNARINNGRK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-53-2" NA NA "Public_CrossChecked" "CCCC(=O)C1C=C2OC(C)C(=O)N(C)C2=CC=1" "?" "InChI=1S/C14H17NO3/c1-4-5-12(16)10-6-7-11-13(8-10)18-9(2)14(17)15(11)3/h6-9H,4-5H2,1-3H3" "URXLWCOMYBVKCA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-54-3" NA NA "Public_CrossChecked" "CC1OC2C=C(C=CC=2N(C)C1=O)C(=O)C1=CC=CS1" "?" "InChI=1S/C15H13NO3S/c1-9-15(18)16(2)11-6-5-10(8-12(11)19-9)14(17)13-4-3-7-20-13/h3-9H,1-2H3" "WXYNOWBYYNYICR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-56-5" NA NA "Public_CrossChecked" "CN1C2C=CC(=CC=2OCC1=O)C(=O)C=CC1C=CC=CC=1" "?" "InChI=1S/C18H15NO3/c1-19-15-9-8-14(11-17(15)22-12-18(19)21)16(20)10-7-13-5-3-2-4-6-13/h2-11H,12H2,1H3" "MDJXVHUTJSOPKH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-57-6" NA NA "Public_CrossChecked" "CC1OC2C=C(C=CC=2N(C)C1=O)C(=O)C=CC1C=CC=CC=1" "?" "InChI=1S/C19H17NO3/c1-13-19(22)20(2)16-10-9-15(12-18(16)23-13)17(21)11-8-14-6-4-3-5-7-14/h3-13H,1-2H3" "IXWYQDCVFURGMV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-59-8" NA NA "Public_CrossChecked" "CN1C2C=CC(=CC=2OCC1=O)C(=O)C=CC1C=CC(Cl)=CC=1" "?" "InChI=1S/C18H14ClNO3/c1-20-15-8-5-13(10-17(15)23-11-18(20)22)16(21)9-4-12-2-6-14(19)7-3-12/h2-10H,11H2,1H3" "CDHDRCHWXVJROE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-61-2" NA NA "Public_CrossChecked" "CN1C2C=CC(=CC=2OC(C)(C)C1=O)C(=O)C=CC1C=CC(Cl)=CC=1" "?" "InChI=1S/C20H18ClNO3/c1-20(2)19(24)22(3)16-10-7-14(12-18(16)25-20)17(23)11-6-13-4-8-15(21)9-5-13/h4-12H,1-3H3" "DDBAPLKUMALLQA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-62-3" NA NA "Public_CrossChecked" "CN1C2C=CC(=CC=2OCC1=O)C(=O)C=CC1C=CC(O)=CC=1" "?" "InChI=1S/C18H15NO4/c1-19-15-8-5-13(10-17(15)23-11-18(19)22)16(21)9-4-12-2-6-14(20)7-3-12/h2-10,20H,11H2,1H3" "ADAJBKBDAHQLEX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123172-63-4" NA NA "Public_CrossChecked" "CC1OC2C=C(C=CC=2N(C)C1=O)C(=O)C=CC1C=CC(O)=CC=1" "?" "InChI=1S/C19H17NO4/c1-12-19(23)20(2)16-9-6-14(11-18(16)24-12)17(22)10-5-13-3-7-15(21)8-4-13/h3-12,21H,1-2H3" "KAGLCVWAMJWCFL-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123199-92-8" NA NA "Public_CrossChecked" "CCC1(C)CC(CC)=NN1C(=O)NC(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C16H20ClN3O2/c1-4-13-10-16(3,5-2)20(19-13)15(22)18-14(21)11-6-8-12(17)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,18,21,22)" "UCCQIFJEEGFSCK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123199-93-9" "DTXSID70153890" "Benzamide, 4-chloro-N-(((4,6-diamino-1,3,5-triazin-2-yl)amino)carbonyl)-" "EPA_DSSTox" "NC1=NC(NC(=O)NC(=O)C2C=CC(Cl)=CC=2)=NC(N)=N1" "?" "InChI=1S/C11H10ClN7O2/c12-6-3-1-5(2-4-6)7(20)15-11(21)19-10-17-8(13)16-9(14)18-10/h1-4H,(H6,13,14,15,16,17,18,19,20,21)" "WUWDXTXYFWLRLB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123199-94-0" "DTXSID30153891" "Acetamide, N-((((4-methylphenyl)sulfonyl)amino)carbonyl)-2,2,2-trichloro-" "EPA_DSSTox" "CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl" "?" "InChI=1S/C10H9Cl3N2O4S/c1-6-2-4-7(5-3-6)20(18,19)15-9(17)14-8(16)10(11,12)13/h2-5H,1H3,(H2,14,15,16,17)" "LRMLKMTZWHAJTN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "123252-97-1" "DTXSID90153913" "2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 6-chloro-2-methyl-4-((3-methyl-2-butenyl)oxy)-N-(2-pyridinyl)-, 1,1-dioxide" "EPA_DSSTox" "CC(C)=CCOC1=C(C(=O)NC2C=CC=CN=2)N(C)S(=O)(=O)C2C=C(Cl)SC=21" "?" "InChI=1S/C18H18ClN3O4S2/c1-11(2)7-9-26-16-15(18(23)21-14-6-4-5-8-20-14)22(3)28(24,25)12-10-13(19)27-17(12)16/h4-8,10H,9H2,1-3H3,(H,20,21,23)" "NVVWBKQJPSUFLM-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "123252-99-3" NA NA "Public_CrossChecked" "CC(C)=CC(NC(=O)C1C(=O)C2SC(Cl)=CC=2S(=O)(=O)N1C)[N+]1C=CC=CC=1" "?" "InChI=1S/C18H18ClN3O4S2/c1-11(2)9-14(22-7-5-4-6-8-22)20-18(24)15-16(23)17-12(10-13(19)27-17)28(25,26)21(15)3/h4-10,14-15H,1-3H3/p+1" "MCOFOXMUNITMDL-UHFFFAOYSA-O" TRUE FALSE 10 1 2 "123253-01-0" "DTXSID70153916" "Propanedioic acid, 2,2-dimethyl-, 6-chloro-2-methyl-3-((2-pyridinylamino)carbonyl)-2H-thieno(2,3-e)-1,2-thiazin-4-yl methyl ester, S,S-dioxide" "EPA_DSSTox" "COC(=O)C(C)(C)C(=O)OC1C2SC(Cl)=CC=2S(=O)(=O)N(C)C=1C(=O)NC1C=CC=CN=1" "?" "InChI=1S/C19H18ClN3O7S2/c1-19(2,17(25)29-4)18(26)30-14-13(16(24)22-12-7-5-6-8-21-12)23(3)32(27,28)10-9-11(20)31-15(10)14/h5-9H,1-4H3,(H,21,22,24)" "DSRNSJLBASDURF-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "123253-02-1" "DTXSID30153917" "2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 6-chloro-4-(1,3,2-dioxaphosphorinan-2-yloxy)-2-methyl-N-pyridinyl-, P,1,1-trioxide" "EPA_DSSTox" "CN1C(=C(OP2(=O)OCCCO2)C2SC(Cl)=CC=2S1(=O)=O)C(=O)NC1C=CC=CN=1" "?" "InChI=1S/C16H15ClN3O7PS2/c1-20-13(16(21)19-12-5-2-3-6-18-12)14(27-28(22)25-7-4-8-26-28)15-10(30(20,23)24)9-11(17)29-15/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,19,21)" "PYWHYRLCIYHAEJ-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "123253-03-2" NA NA "Public_CrossChecked" "CN1C2=C(OC(=COCCOC)N(C3C=CC=CN=3)C2=O)C2SC(Cl)=CC=2S1(=O)=O" "?" "InChI=1S/C18H16ClN3O6S2/c1-21-15-16(17-11(30(21,24)25)9-12(19)29-17)28-14(10-27-8-7-26-2)22(18(15)23)13-5-3-4-6-20-13/h3-6,9-10H,7-8H2,1-2H3" "QHBQWKHCXLVGNL-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "123253-05-4" "DTXSID50153919" "Hexadecanoic acid, 2-methyl-3-((2-pyridinylamino)carbonyl)-2H-thieno(2,3-e)-1,2-thiazin-4-yl ester, S,S-dioxide" "EPA_DSSTox" "CCCCCCCCCCCCCCCC(=O)OC1=C(C(=O)NC2C=CC=CN=2)N(C)S(=O)(=O)C2C=CSC=21" "?" "InChI=1S/C29H41N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(33)37-27-26(29(34)31-24-18-16-17-21-30-24)32(2)39(35,36)23-20-22-38-28(23)27/h16-18,20-22H,3-15,19H2,1-2H3,(H,30,31,34)" "YWIXVCULZRFYEG-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "123253-06-5" "DTXSID60153920" "2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 4,6-dihydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide" "EPA_DSSTox" "CN1C(C(=O)NC2C=CC=CN=2)=C(O)C2SC(O)=CC=2S1(=O)=O" "?" "InChI=1S/C13H11N3O5S2/c1-16-10(13(19)15-8-4-2-3-5-14-8)11(18)12-7(23(16,20)21)6-9(17)22-12/h2-6,17-18H,1H3,(H,14,15,19)" "FEVQWVPIWHKZSP-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "123253-07-6" "DTXSID20153921" "2H-Thieno(2,3-e)-1,2-thiazine-3-carboxamide, 4-hydroxy-6-methoxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide" "EPA_DSSTox" "CN1C(=C(O)C2SC(=CC=2S1(=O)=O)OC)C(=O)NC1C=CC=CN=1" "?" "InChI=1S/C14H13N3O5S2/c1-17-11(14(19)16-9-5-3-4-6-15-9)12(18)13-8(24(17,20)21)7-10(22-2)23-13/h3-7,18H,1-2H3,(H,15,16,19)" "CQBCGDPZIVQZNQ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "123277-33-8" "DTXSID60153925" "Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 6-chloro-2-methyl-3-((2-pyridinylamino)carbonyl)-2H-thieno(2,3-e)-1,2-thiazin-4-yl ester, S,S-dioxide" "EPA_DSSTox" "CN1C(=C(OC(=O)C23CC4CC(C2)CC(C3)C4)C2SC(Cl)=CC=2S1(=O)=O)C(=O)NC1C=CC=CN=1" "?" "InChI=1S/C24H24ClN3O5S2/c1-28-19(22(29)27-18-4-2-3-5-26-18)20(21-16(35(28,31)32)9-17(25)34-21)33-23(30)24-10-13-6-14(11-24)8-15(7-13)12-24/h2-5,9,13-15H,6-8,10-12H2,1H3,(H,26,27,29)" "AWDLXVOASZJACC-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "123277-34-9" NA NA "Public_CrossChecked" "CN1c2c(=O)[n](C3CCCCC3)c(=NC3CCCCC3)oc2C2SC(Cl)=CC=2S1(=O)=O" "?" "InChI=1S/C21H26ClN3O4S2/c1-24-17-18(19-15(31(24,27)28)12-16(22)30-19)29-21(23-13-8-4-2-5-9-13)25(20(17)26)14-10-6-3-7-11-14/h12-14H,2-11H2,1H3" "DUMCHUWJGFOZMF-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "123277-35-0" "DTXSID20153926" "Benzoic acid, 4-methoxy-, 2-methyl-3-((2-pyridinylamino)carbonyl)-2H-thieno(2,3-e)-1,2-thiazin-4-yl ester, S,S-dioxide" "EPA_DSSTox" "COC1C=CC(=CC=1)C(=O)OC1=C(C(=O)NC2C=CC=CN=2)N(C)S(=O)(=O)C2C=CSC=21" "?" "InChI=1S/C21H17N3O6S2/c1-24-17(20(25)23-16-5-3-4-11-22-16)18(19-15(10-12-31-19)32(24,27)28)30-21(26)13-6-8-14(29-2)9-7-13/h3-12H,1-2H3,(H,22,23,25)" "XHWXIBRWSGTWSD-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "123298-28-2" "DTXSID30153932" "Alanine, N-(2,6-dimethylphenyl)-N-methoxy-, methyl ester" "EPA_DSSTox" "CC1C=CC=C(C)C=1N(OC)C(C)C(=O)OC" "?" "InChI=1S/C13H19NO3/c1-9-7-6-8-10(2)12(9)14(17-5)11(3)13(15)16-4/h6-8,11H,1-5H3" "OABBFKUSJCCJFO-UHFFFAOYSA-N" FALSE FALSE 566 3 4 "123312-89-0" "DTXSID2032637" "Pymetrozine" "EPA_DSSTox" "CC1CN(N=CC2C=CC=NC=2)C(=O)NN=1" "?" "InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)" "QHMTXANCGGJZRX-UHFFFAOYSA-N" FALSE TRUE 5693 4 5 "1235-82-1" "DTXSID2047856" "Biperiden hydrochloride" "EPA_DSSTox" "OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1C=CC=CC=1" "Cl" "InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2" "YSXKPIUOCJLQIE-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "123524-52-7" "DTXSID3020120" "Azelnidipine" "EPA_DSSTox" "CC1NC(N)=C(C(C=1C(=O)OC(C)C)C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3" "ZKFQEACEUNWPMT-UHFFFAOYSA-N" FALSE FALSE 1267 3 4 "123886-62-4" "DTXSID50154128" "Ethanol, 2-(4-(7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl)phenoxy)-" "EPA_DSSTox" "COC1C=CC2=C(C=1)OC(C)(C)C(=C2C1C=CC(=CC=1)OCCO)C1C=CC=CC=1" "?" "InChI=1S/C26H26O4/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,27H,15-16H2,1-3H3" "MABKBYVHTXAUDN-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "123886-65-7" "DTXSID80154131" "Ethanamine, 2-(4-(7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl)phenoxy)-, hydrochloride" "EPA_DSSTox" "COC1C=CC2=C(C=1)OC(C)(C)C(=C2C1C=CC(=CC=1)OCCN)C1C=CC=CC=1" "?" "InChI=1S/C26H27NO3/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17H,15-16,27H2,1-3H3" "UGCRBHYVWGIGJU-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "123886-68-0" "DTXSID00154133" "2H-1-Benzopyran, 4-(4-(2-bromoethoxy)phenyl)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-, trans-" "EPA_DSSTox" "COC1C=CC2C(C(C3C=CC=CC=3)C(C)(C)OC=2C=1)C1C=CC(=CC=1)OCCBr" "?" "InChI=1S/C26H27BrO3/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,24-25H,15-16H2,1-3H3" "RAXILLWCRCHLGT-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "123886-69-1" "DTXSID60154134" "2H-1-Benzopyran, 3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-4-(4-(2-propenyloxy)phenyl)-, trans-" "EPA_DSSTox" "COC1C=CC2C(C(C3C=CC=CC=3)C(C)(C)OC=2C=1)C1C=CC(=CC=1)OCC=C" "?" "InChI=1S/C27H28O3/c1-5-17-29-21-13-11-19(12-14-21)25-23-16-15-22(28-4)18-24(23)30-27(2,3)26(25)20-9-7-6-8-10-20/h5-16,18,25-26H,1,17H2,2-4H3" "IDDRFDFLMSNJBD-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "123886-70-4" "DTXSID20154135" "2H-1-Benzopyran, 4-(4-(3-chloropropoxy)phenyl)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-, trans-" "EPA_DSSTox" "COC1C=CC2C(C(C3C=CC=CC=3)C(C)(C)OC=2C=1)C1C=CC(=CC=1)OCCCCl" "?" "InChI=1S/C27H29ClO3/c1-27(2)26(20-8-5-4-6-9-20)25(23-15-14-22(29-3)18-24(23)31-27)19-10-12-21(13-11-19)30-17-7-16-28/h4-6,8-15,18,25-26H,7,16-17H2,1-3H3" "SXOACFIXVKBUQZ-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "12389-75-2" "DTXSID0065305" "Ferrate(2-), [rel-[N(R)]-N-[2-[bis[(carboxy-.kappa.O)methyl]amino-.kappa.N]ethyl]-N-[2-[(S)-[(carboxy-.kappa.O)methyl](carboxymethyl)amino-.kappa.N]ethyl]glycinato(5-)-.kappa.N,.kappa.O]-, sodium hydrogen (1:1:1), (PB-7-13-12564)-" "EPA_DSSTox" "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O" "[Fe+3].[Na+]" "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)" "QPCDCPDFJACHGM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1239-45-8" "DTXSID8025258" "Ethidium bromide" "EPA_DSSTox" "CC[N+]1=C(C2C=C(N)C=CC=2C2C=CC(N)=CC1=2)C1C=CC=CC=1" "[Br-]" "InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1" "QTANTQQOYSUMLC-UHFFFAOYSA-O" FALSE TRUE NA 3 5 "124-02-7" "DTXSID1024918" "Diallylamine" "EPA_DSSTox" "C=CCNCC=C" "?" "InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2" "DYUWTXWIYMHBQS-UHFFFAOYSA-N" FALSE FALSE 578 3 4 "124-03-8" "DTXSID2041759" "Ethylhexadecyldimethylammonium bromide" "EPA_DSSTox" "CCCCCCCCCCCCCCCC[N+](C)(C)CC" "[Br-]" "InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1" "VCAVAURZPNANDQ-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "124-04-9" "DTXSID7021605" "Hexanedioic acid" "EPA_DSSTox" "OC(=O)CCCCC(O)=O" "?" "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)" "WNLRTRBMVRJNCN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "124-09-4" "DTXSID5024922" "1,6-Hexanediamine" "EPA_DSSTox" "NCCCCCCN" "?" "InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" "NAQMVNRVTILPCV-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "124-13-0" "DTXSID3021643" "Octanal" "EPA_DSSTox" "CCCCCCCC=O" "?" "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" "NUJGJRNETVAIRJ-UHFFFAOYSA-N" FALSE TRUE 5630 4 5 "124-17-4" "DTXSID9027021" "2-(2-Butoxyethoxy)ethyl acetate" "EPA_DSSTox" "CCCCOCCOCCOC(C)=O" "?" "InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3" "VXQBJTKSVGFQOL-UHFFFAOYSA-N" FALSE TRUE 6500 4 5 "124-19-6" "DTXSID9021639" "Nonanal" "EPA_DSSTox" "CCCCCCCCC=O" "?" "InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3" "GYHFUZHODSMOHU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "124-22-1" "DTXSID3021984" "1-Dodecanamine" "EPA_DSSTox" "CCCCCCCCCCCCN" "?" "InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3" "JRBPAEWTRLWTQC-UHFFFAOYSA-N" FALSE FALSE 1020 3 4 "124-25-4" "DTXSID1021665" "Tetradecanal" "EPA_DSSTox" "CCCCCCCCCCCCCC=O" "?" "InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3" "UHUFTBALEZWWIH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "124-28-7" "DTXSID4027026" "N,N-Dimethyl-1-octadecanamine" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCN(C)C" "?" "InChI=1S/C20H43N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-20H2,1-3H3" "NAPSCFZYZVSQHF-UHFFFAOYSA-N" FALSE TRUE 2116 3 5 "124-41-4" "DTXSID8027030" "Methanol, sodium salt" "EPA_DSSTox" "CO" "[Na+]" "InChI=1S/CH4O/c1-2/h2H,1H3" "OKKJLVBELUTLKV-UHFFFAOYSA-N" FALSE FALSE 1682 3 4 "124-48-1" "DTXSID1020300" "Chlorodibromomethane" "EPA_DSSTox" "ClC(Br)Br" "?" "InChI=1S/CHBr2Cl/c2-1(3)4/h1H" "GATVIKZLVQHOMN-UHFFFAOYSA-N" FALSE FALSE 370 2 4 "124-76-5" "DTXSID2042060" "Isoborneol" "EPA_DSSTox" "CC1(C)C2CC(O)C1(C)CC2" "?" "InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" "DTGKSKDOIYIVQL-UHFFFAOYSA-N" FALSE TRUE 5200 4 5 "12408-07-0" NA NA "Public_CrossChecked" "N#CC(Cl)(Cl)CCl" "?" "InChI=1S/C3H2Cl3N/c4-1-3(5,6)2-7/h1H2" "XMVOGXZDRUZXAP-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "124391-91-9" "DTXSID10154301" "Ethyl 2-(4'-carboxybenzamido)-4-propionamidobenzoate" "EPA_DSSTox" "CCOC(=O)C1C=CC(=CC=1NC(=O)C1C=CC(=CC=1)C(O)=O)NC(=O)CC" "[Na+]" "InChI=1S/C20H20N2O6/c1-3-17(23)21-14-9-10-15(20(27)28-4-2)16(11-14)22-18(24)12-5-7-13(8-6-12)19(25)26/h5-11H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)" "BUBVVEAEAWHBBD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "124416-41-7" NA NA "Public_CrossChecked" "CC1=NC(C)=C(C(C1C(=O)OCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC=CC=1)C1=CC(=CC=C1)[N+]([O-])=O)P1(=O)OCC(C)(C)CO1" "Cl" "InChI=1S/C38H45N4O7P/c1-27-33(34(31-16-11-17-32(24-31)42(44)45)36(28(2)39-27)50(46)48-25-38(3,4)26-49-50)37(43)47-23-22-40-18-20-41(21-19-40)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-17,24,33-35H,18-23,25-26H2,1-4H3" "WXIWRYGBOIZMDU-UHFFFAOYSA-N" FALSE FALSE 194 2 3 "124428-11-1" "DTXSID0073829" "Quinazoline, 4-[2-(1,1'-biphenyl)-4-ylethoxy]-" "EPA_DSSTox" "C(COC1=NC=NC2=CC=CC=C21)C1C=CC(=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C22H18N2O/c1-2-6-18(7-3-1)19-12-10-17(11-13-19)14-15-25-22-20-8-4-5-9-21(20)23-16-24-22/h1-13,16H,14-15H2" "XXRCKOLZQMKPAR-UHFFFAOYSA-N" FALSE FALSE 1150 3 4 "124495-18-7" "DTXSID2034881" "Quinoxyfen" "EPA_DSSTox" "FC1C=CC(=CC=1)OC1=CC=NC2C=C(Cl)C=C(Cl)C=21" "?" "InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H" "WRPIRSINYZBGPK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1245-44-9" NA NA "Public_CrossChecked" "CCC(OC1C=CC=CC=1)C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O" "[K+]" "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)" "HOCWPKXKMNXINF-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "124824-14-2" "DTXSID40154495" "B 193" "EPA_DSSTox" "CN1C2C(=O)N(CCCN3CCN(CC3)C3C=CC=CC=3)CCC=2C2C=CC=CC1=2" "Cl.Cl" "InChI=1S/C25H30N4O/c1-26-23-11-6-5-10-21(23)22-12-15-29(25(30)24(22)26)14-7-13-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-6,8-11H,7,12-19H2,1H3" "RYHQBVCKCSNVHZ-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "1249-84-9" "DTXSID8058297" "Azocosterol HCl" "EPA_DSSTox" "CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C" "Cl.Cl" "InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3" "FMTFZYKYVZBISL-UHFFFAOYSA-N" FALSE FALSE 470 2 4 "124978-79-6" NA NA "Public_CrossChecked" "CN(CCO)CC1=CC(=CC(=C1O)C(C)(C)C)C(=O)C1=CC=CS1" "?" "InChI=1S/C19H25NO3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21/h5-6,9-11,21-22H,7-8,12H2,1-4H3" "OOOSYHOYONXZQQ-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "125-13-3" "DTXSID5044528" "Oxyphenisatin" "EPA_DSSTox" "OC1C=CC(=CC=1)C1(C(=O)NC2=CC=CC=C12)C1C=CC(O)=CC=1" "?" "InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)" "SJDACOMXKWHBOW-UHFFFAOYSA-N" FALSE FALSE 90 2 3 "125-29-1" "DTXSID8023131" "Hydrocodone" "EPA_DSSTox" "COC1C=CC2CC3C4CCC(=O)C5OC=1C=2C45CCN3C" "?" "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3" "LLPOLZWFYMWNKH-UHFFFAOYSA-N" FALSE FALSE 375 2 4 "125-33-7" "DTXSID7023510" "Primidone" "EPA_DSSTox" "CCC1(C(=O)NCNC1=O)C1C=CC=CC=1" "?" "InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)" "DQMZLTXERSFNPB-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "125-51-9" "DTXSID2023480" "Pipenzolate bromide" "EPA_DSSTox" "CC[N+]1(C)CC(CCC1)OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1" "[Br-]" "InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1" "WPUKUEMZZRVAKZ-UHFFFAOYSA-N" FALSE FALSE 916 3 4 "125-52-0" "DTXSID6045909" "Oxyphencyclimine hydrochloride" "EPA_DSSTox" "CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1C=CC=CC=1" "Cl" "InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3" "DUDKAZCAISNGQN-UHFFFAOYSA-N" FALSE FALSE 1370 3 4 "125-64-4" "DTXSID7023306" "Methyprylon" "EPA_DSSTox" "CC1CNC(=O)C(CC)(CC)C1=O" "?" "InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)" "SIDLZWOQUZRBRU-UHFFFAOYSA-N" FALSE FALSE 860 3 4 "125-68-8" "DTXSID80872363" "Levomethorphan hydrobromide" "EPA_DSSTox" "COC1C=C2C(CC3C4CCCCC24CCN3C)=CC=1" "Br" "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3" "MKXZASYAUGDDCJ-UHFFFAOYSA-N" FALSE FALSE 242 2 3 "125-69-9" "DTXSID60872346" "Dextromethorphan hydrobromide" "EPA_DSSTox" "COC1C=C2C(CC3C4CCCCC24CCN3C)=CC=1" "Br" "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3" "MKXZASYAUGDDCJ-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "125-99-5" "DTXSID00875351" "Tridihexethyl Iodide" "EPA_DSSTox" "CC[N+](CCC(O)(C1CCCCC1)C1C=CC=CC=1)(CC)CC" "[I-]" "InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1" "NPRHVSBSZMAEIN-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "125055-51-8" "DTXSID60154558" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-4-oxo-N-propyl-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCC" "?" "InChI=1S/C13H15N3O2/c1-3-7-14-12(17)10-8-15-11-6-4-5-9(2)16(11)13(10)18/h4-6,8H,3,7H2,1-2H3,(H,14,17)" "QXNVINMXZOJLEE-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-52-9" "DTXSID20154559" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-N-(1-methylethyl)-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NC(C)C" "?" "InChI=1S/C13H15N3O2/c1-8(2)15-12(17)10-7-14-11-6-4-5-9(3)16(11)13(10)18/h4-8H,1-3H3,(H,15,17)" "HKJMQPUCOOQTDM-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-53-0" "DTXSID30154560" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-butyl-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCCC" "?" "InChI=1S/C14H17N3O2/c1-3-4-8-15-13(18)11-9-16-12-7-5-6-10(2)17(12)14(11)19/h5-7,9H,3-4,8H2,1-2H3,(H,15,18)" "ZPTKUQNZPPBLPH-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-55-2" "DTXSID50154562" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-4-oxo-N-pentyl-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCCCC" "?" "InChI=1S/C15H19N3O2/c1-3-4-5-9-16-14(19)12-10-17-13-8-6-7-11(2)18(13)15(12)20/h6-8,10H,3-5,9H2,1-2H3,(H,16,19)" "SRGIKNPVXCAQFR-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-56-3" "DTXSID10154563" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-(2,2-dimethylpropyl)-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCC(C)(C)C" "?" "InChI=1S/C15H19N3O2/c1-10-6-5-7-12-16-8-11(14(20)18(10)12)13(19)17-9-15(2,3)4/h5-8H,9H2,1-4H3,(H,17,19)" "IVAZQYHBABVRAE-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-57-4" "DTXSID70154564" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-hexyl-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCCCCC" "?" "InChI=1S/C16H21N3O2/c1-3-4-5-6-10-17-15(20)13-11-18-14-9-7-8-12(2)19(14)16(13)21/h7-9,11H,3-6,10H2,1-2H3,(H,17,20)" "WQSDPVQRXJGUTP-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-59-6" "DTXSID90154566" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-N-octyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCCCCCCC" "?" "InChI=1S/C18H25N3O2/c1-3-4-5-6-7-8-12-19-17(22)15-13-20-16-11-9-10-14(2)21(16)18(15)23/h9-11,13H,3-8,12H2,1-2H3,(H,19,22)" "GITXJJGLSZCFIR-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-60-9" "DTXSID50154567" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-(1,1-dimethylpropyl)-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NC(C)(C)CC" "?" "InChI=1S/C15H19N3O2/c1-5-15(3,4)17-13(19)11-9-16-12-8-6-7-10(2)18(12)14(11)20/h6-9H,5H2,1-4H3,(H,17,19)" "AYONPVPWWQITHN-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-61-0" "DTXSID10154568" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-cyclopropyl-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N21)C(=O)NC1CC1" "?" "InChI=1S/C13H13N3O2/c1-8-3-2-4-11-14-7-10(13(18)16(8)11)12(17)15-9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,15,17)" "VALITZCLZVJAMH-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-63-2" "DTXSID80154570" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-cyclohexyl-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N21)C(=O)NC1CCCCC1" "?" "InChI=1S/C16H19N3O2/c1-11-6-5-9-14-17-10-13(16(21)19(11)14)15(20)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,18,20)" "VOWAKWKKYNYQCV-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-64-3" "DTXSID40154571" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-cycloheptyl-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N21)C(=O)NC1CCCCCC1" "?" "InChI=1S/C17H21N3O2/c1-12-7-6-10-15-18-11-14(17(22)20(12)15)16(21)19-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,19,21)" "XIKVBHWOSOPFKR-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-65-4" "DTXSID00154572" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-4-oxo-N-phenyl-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)NC3C=CC=CC=3)C(=O)N21" "?" "InChI=1S/C16H13N3O2/c1-11-6-5-9-14-17-10-13(16(21)19(11)14)15(20)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20)" "BECHPSJCRMKBSB-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-67-6" "DTXSID20154574" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-(4-chlorophenyl)-6-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)NC3C=CC(Cl)=CC=3)C(=O)N21" "?" "InChI=1S/C16H12ClN3O2/c1-10-3-2-4-14-18-9-13(16(22)20(10)14)15(21)19-12-7-5-11(17)6-8-12/h2-9H,1H3,(H,19,21)" "UWHIVRRFTURTDS-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-68-7" "DTXSID80154575" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 4-oxo-N-propyl-" "EPA_DSSTox" "CCCNC(=O)C1=CN=C2C=CC=CN2C1=O" "?" "InChI=1S/C12H13N3O2/c1-2-6-13-11(16)9-8-14-10-5-3-4-7-15(10)12(9)17/h3-5,7-8H,2,6H2,1H3,(H,13,16)" "CWHZPLLXIYSITB-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-69-8" "DTXSID40154576" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 7-methyl-4-oxo-N-propyl-" "EPA_DSSTox" "CC1C=CC2=NC=C(C(=O)NCCC)C(=O)N2C=1" "?" "InChI=1S/C13H15N3O2/c1-3-6-14-12(17)10-7-15-11-5-4-9(2)8-16(11)13(10)18/h4-5,7-8H,3,6H2,1-2H3,(H,14,17)" "NONZVWCWMXFDFQ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-71-2" "DTXSID60154578" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 9-methyl-4-oxo-N-propyl-" "EPA_DSSTox" "CC1=CC=CN2C1=NC=C(C(=O)NCCC)C2=O" "?" "InChI=1S/C13H15N3O2/c1-3-6-14-12(17)10-8-15-11-9(2)5-4-7-16(11)13(10)18/h4-5,7-8H,3,6H2,1-2H3,(H,14,17)" "RJQQVIKXETULNN-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-72-3" "DTXSID20154579" "4H-Pyrido(1,2-a)pyrimidine-3-acetamide, 6-methyl-4-oxo-N-propyl-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(CC(=O)NCCC)C(=O)N12" "?" "InChI=1S/C14H17N3O2/c1-3-7-15-13(18)8-11-9-16-12-6-4-5-10(2)17(12)14(11)19/h4-6,9H,3,7-8H2,1-2H3,(H,15,18)" "ATHKFLJIBVNZJL-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-73-4" "DTXSID30154580" "Alanine, 2-methyl-N-((6-methyl-4-oxo-4H-pyrido(1,2-a)pyrimidin-3-yl)carbonyl)-, ethyl ester" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NC(C)(C)C(=O)OCC" "?" "InChI=1S/C16H19N3O4/c1-5-23-15(22)16(3,4)18-13(20)11-9-17-12-8-6-7-10(2)19(12)14(11)21/h6-9H,5H2,1-4H3,(H,18,20)" "DOKQYDPGETZTGK-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-75-6" "DTXSID50154582" "Pyrrolidine, 1-((6-methyl-4-oxo-4H-pyrido(1,2-a)pyrimidin-3-yl)carbonyl)-" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N3CCCC3)C(=O)N21" "?" "InChI=1S/C14H15N3O2/c1-10-5-4-6-12-15-9-11(14(19)17(10)12)13(18)16-7-2-3-8-16/h4-6,9H,2-3,7-8H2,1H3" "NRNDGOPSXXHRLY-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-76-7" "DTXSID10154583" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-4-oxo-N-propyl-, methanesulfonate (1:1)" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCC" "S(O)(=O)(=O)C" "InChI=1S/C13H15N3O2/c1-3-7-14-12(17)10-8-15-11-6-4-5-9(2)16(11)13(10)18/h4-6,8H,3,7H2,1-2H3,(H,14,17)" "QXNVINMXZOJLEE-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-77-8" "DTXSID70154584" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-4-oxo-N-propyl-, monohydrochloride" "EPA_DSSTox" "CC1=CC=CC2=NC=C(C(=O)N12)C(=O)NCCC" "Cl" "InChI=1S/C13H15N3O2/c1-3-7-14-12(17)10-8-15-11-6-4-5-9(2)16(11)13(10)18/h4-6,8H,3,7H2,1-2H3,(H,14,17)" "QXNVINMXZOJLEE-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-79-0" "DTXSID90154586" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-cyclopentyl-7-methyl-4-oxo-" "EPA_DSSTox" "CC1=CN2C(C=C1)=NC=C(C(=O)NC1CCCC1)C2=O" "?" "InChI=1S/C15H17N3O2/c1-10-6-7-13-16-8-12(15(20)18(13)9-10)14(19)17-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,17,19)" "YYHYGKWCVDARIX-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-80-3" "DTXSID50154587" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-cyclopentyl-8-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC2=NC=C(C(=O)NC3CCCC3)C(=O)N2C=C1" "?" "InChI=1S/C15H17N3O2/c1-10-6-7-18-13(8-10)16-9-12(15(18)20)14(19)17-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,17,19)" "RMDBYIGTIPXPOD-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "125055-81-4" "DTXSID10154588" "4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, N-cyclopentyl-9-methyl-4-oxo-" "EPA_DSSTox" "CC1=CC=CN2C1=NC=C(C(=O)NC1CCCC1)C2=O" "?" "InChI=1S/C15H17N3O2/c1-10-5-4-8-18-13(10)16-9-12(15(18)20)14(19)17-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,17,19)" "FBGQNRJIPHQACJ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1253-28-7" NA NA "Public_CrossChecked" "CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(OC(=O)CCCCC)C(C)=O" "?" "InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3" "XURCMZMFZXXQDJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "125401-75-4" "DTXSID0043977" "Bispyribac" "EPA_DSSTox" "COC1C=C(N=C(N=1)OC1=CC=CC(OC2=NC(=CC(=N2)OC)OC)=C1C(O)=O)OC" "?" "InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)" "RYVIXQCRCQLFCM-UHFFFAOYSA-N" FALSE TRUE 2635 3 5 "125401-92-5" "DTXSID7034383" "Bispyribac-sodium" "EPA_DSSTox" "COC1C=C(N=C(N=1)OC1=CC=CC(OC2=NC(=CC(=N2)OC)OC)=C1C(O)=O)OC" "[Na+]" "InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)" "RYVIXQCRCQLFCM-UHFFFAOYSA-N" FALSE TRUE 2635 3 5 "125643-61-0" NA NA "Public_CrossChecked" "CCCCCCCCOC(=O)CCC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3" "CFXCGWWYIDZIMU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "126-06-7" "DTXSID7029162" "3-Bromo-1-chloro-5,5-dimethylhydantoin" "EPA_DSSTox" "CC1(C)C(=O)N(Br)C(=O)N1Cl" "?" "InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3" "PQRDTUFVDILINV-UHFFFAOYSA-N" FALSE FALSE 485 2 4 "126-07-8" "DTXSID8020674" "Griseofulvin" "EPA_DSSTox" "COC1=CC(=O)CC(C)C21OC1C(Cl)=C(C=C(OC)C=1C2=O)OC" "?" "InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3" "DDUHZTYCFQRHIY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "126-11-4" "DTXSID8027034" "2-(Hydroxymethyl)-2-nitro-1,3-propanediol" "EPA_DSSTox" "[O-][N+](=O)C(CO)(CO)CO" "?" "InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2" "OLQJQHSAWMFDJE-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "126-12-5" "DTXSID50155034" "Anileridine dihydrochloride" "EPA_DSSTox" "CCOC(=O)C1(CCN(CCC2C=CC(N)=CC=2)CC1)C1C=CC=CC=1" "Cl.Cl" "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3" "LKYQLAWMNBFNJT-UHFFFAOYSA-N" FALSE FALSE 175 2 3 "126-13-6" "DTXSID3027035" "Sucrose, diacetate hexaisobutyrate" "EPA_DSSTox" "CC(=O)OCC1(OC2OC(COC(C)=O)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C2OC(=O)C(C)C)OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C" "?" "InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3" "UVGUPMLLGBCFEJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "126-14-7" "DTXSID3042423" "Sucrose octaacetate" "EPA_DSSTox" "CC(=O)OC1C(OC(C)=O)C(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)OC(COC(C)=O)C1OC(C)=O" "?" "InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3" "ZIJKGAXBCRWEOL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "126-15-8" "DTXSID3041320" "2,3:4,5-Bis(2-butylene)tetrahydro-2-furaldehyde" "EPA_DSSTox" "O=CC12CC=CCC1C1CC=CCC1O2" "?" "InChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2" "XNYGOEGATLFFOX-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "126-22-7" "DTXSID5041697" "Butonate" "EPA_DSSTox" "CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC" "?" "InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3" "BKAQXYNWONVOAX-UHFFFAOYSA-N" FALSE FALSE 760 3 4 "126-27-2" "DTXSID0025818" "Oxethazaine" "EPA_DSSTox" "CC(C)(CC1C=CC=CC=1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1C=CC=CC=1" "?" "InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3" "FTLDJPRFCGDUFH-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "126-33-0" "DTXSID3027037" "Sulfolane" "EPA_DSSTox" "O=S1(=O)CCCC1" "?" "InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2" "HXJUTPCZVOIRIF-UHFFFAOYSA-N" FALSE FALSE 1973.5 3 4 "126-52-3" "DTXSID7023013" "Ethinamate" "EPA_DSSTox" "C#CC1(CCCCC1)OC(N)=O" "?" "InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)" "GXRZIMHKGDIBEW-UHFFFAOYSA-N" FALSE FALSE 331 2 4 "126-57-8" "DTXSID8027038" "Nonanoic acid, 2-ethyl-2-[[(1-oxononyl)oxy]methyl]-1,3-propanediyl ester" "EPA_DSSTox" "CCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC" "?" "InChI=1S/C33H62O6/c1-5-9-12-15-18-21-24-30(34)37-27-33(8-4,28-38-31(35)25-22-19-16-13-10-6-2)29-39-32(36)26-23-20-17-14-11-7-3/h5-29H2,1-4H3" "KDMAJIXYCNOVJB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "126-58-9" "DTXSID3027039" "Dipentaerythritol" "EPA_DSSTox" "OCC(COCC(CO)(CO)CO)(CO)CO" "?" "InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2" "TXBCBTDQIULDIA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "126-64-7" "DTXSID2047191" "Linalyl benzoate" "EPA_DSSTox" "CC(C)=CCCC(C)(C=C)OC(=O)C1C=CC=CC=1" "?" "InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3" "BTJXBZZBBNNTOV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "126-71-6" "DTXSID8040698" "Triisobutyl phosphate" "EPA_DSSTox" "CC(C)COP(=O)(OCC(C)C)OCC(C)C" "?" "InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3" "HRKAMJBPFPHCSD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "126-72-7" "DTXSID5021413" "Tris(2,3-dibromopropyl) phosphate" "EPA_DSSTox" "O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr" "?" "InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2" "PQYJRMFWJJONBO-UHFFFAOYSA-N" FALSE FALSE 810 3 4 "126-73-8" "DTXSID3021986" "Tributyl phosphate" "EPA_DSSTox" "CCCCOP(=O)(OCCCC)OCCCC" "?" "InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" "STCOOQWBFONSKY-UHFFFAOYSA-N" FALSE FALSE 1395 3 4 "126-75-0" "DTXSID9037535" "Demeton-S" "EPA_DSSTox" "CCSCCSP(=O)(OCC)OCC" "?" "InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" "GRPRVIYRYGLIJU-UHFFFAOYSA-N" TRUE FALSE 1.5 1 1 "126-92-1" "DTXSID1026033" "Sodium ethasulfate" "EPA_DSSTox" "CCCCC(COS(O)(=O)=O)CC" "[Na+]" "InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)" "MHGOKSLTIUHUBF-UHFFFAOYSA-N" FALSE TRUE 2840 3 5 "126-93-2" NA NA "Public_CrossChecked" "CCC1(OC1CCC)C(N)=O" "?" "InChI=1S/C8H15NO2/c1-3-5-6-8(4-2,11-6)7(9)10/h6H,3-5H2,1-2H3,(H2,9,10)" "WBLPIVIXQOFTPQ-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "126-97-6" "DTXSID7059569" "Acetic acid, mercapto-, compd. with 2-aminoethanol (1:1)" "EPA_DSSTox" "OC(=O)CS" "NCCO" "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)" "CWERGRDVMFNCDR-UHFFFAOYSA-N" TRUE FALSE 42.5 1 2 "126-98-7" "DTXSID1024176" "Methacrylonitrile" "EPA_DSSTox" "CC(=C)C#N" "?" "InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3" "GYCMBHHDWRMZGG-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "126-99-8" "DTXSID5020316" "Chloroprene" "EPA_DSSTox" "C=CC(=C)Cl" "?" "InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2" "YACLQRRMGMJLJV-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "126055-15-0" "DTXSID80155062" "4(1H)-Pyridinone, 3-hydroxy-2-methyl-1-(2-propenyl)-" "EPA_DSSTox" "CC1=C(O)C(=O)C=CN1CC=C" "?" "InChI=1S/C9H11NO2/c1-3-5-10-6-4-8(11)9(12)7(10)2/h3-4,6,12H,1,5H2,2H3" "FPIZVOQFIJHWIS-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "12609-84-6" NA NA "Public_CrossChecked" "CC(O)(C1NC(=O)C2CSC(=N2)C(CC)=NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC(NC2C2=CSC(=N2)C(NC(=S)C2=CSC1=N2)C(C)OC(=O)C1C=C(C(C)O)C2C=CC(NC(C(C)C)C(=O)NC(C)C(=O)N=C(C)C(=O)NC(C)C(=O)N3)C(O)C=2N=1)C1=NC(=CS1)C(N)=O)C(C)O)C(C)O |c:15,t:80|" "?" "InChI=1S/C65H79N17O15S6/c1-12-33-58-76-39(20-100-58)54(92)81-48(64(11,96)30(10)85)61-77-41(22-102-61)57(98)80-44-29(9)97-62(95)36-17-32(27(7)83)31-13-14-34(46(86)45(31)71-36)70-42(23(2)3)55(93)69-25(5)51(89)67-24(4)50(88)68-26(6)52(90)82-65(63-78-40(21-103-63)53(91)79-43(28(8)84)56(94)73-33)16-15-35(59-75-38(19-99-59)49(66)87)72-47(65)37-18-101-60(44)74-37/h13-14,17-19,21-23,25-30,34-35,39,42-44,46-48,70,72,83-86,96H,12,15-16,20H2,1-11H3,(H2,66,87)(H,68,88)(H,69,93)(H,79,91)(H,80,98)(H,81,92)(H,82,90)/b67-24-,73-33-" "YWVCUPAUHGYNOS-KRXIYYLPSA-N" FALSE TRUE NA 3 5 "126145-23-1" NA NA "Public_CrossChecked" "COC1C=CC=CC=1OCC1SCCN1C(=O)CC(=O)OCC" "?" "InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3" "WSYVIAQNTFPTBI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1262985-23-8" "DTXSID40679577" "N-{3-[5-(4-Chlorophenyl)-1-(2,6-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide" "EPA_DSSTox" "CCCS(=O)(=O)NC1C=CC(F)=C(C(=O)C2=CN(C3=NC=C(C=C23)C2C=CC(Cl)=CC=2)C(=O)C2C(Cl)=CC=CC=2Cl)C=1F" "?" "InChI=1S/C30H20Cl3F2N3O4S/c1-2-12-43(41,42)37-24-11-10-23(34)26(27(24)35)28(39)20-15-38(30(40)25-21(32)4-3-5-22(25)33)29-19(20)13-17(14-36-29)16-6-8-18(31)9-7-16/h3-11,13-15,37H,2,12H2,1H3" "PPUPUTQAJAIAIF-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1263-89-4" "DTXSID5047829" "Paromomycin sulfate" "EPA_DSSTox" "NCC1OC(OC2C(CO)OC(OC3C(OC4OC(CO)C(O)C(O)C4N)C(N)CC(N)C3O)C2O)C(N)C(O)C1O" "S(=O)(=O)(O)O" "InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2" "UOZODPSAJZTQNH-UHFFFAOYSA-N" FALSE TRUE 21620 4 5 "1264-72-8" "DTXSID3045352" "Colistin sulfate" "EPA_DSSTox" "CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O" "O=S(O)(O)=O" "InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)" "XDJYMJULXQKGMM-UHFFFAOYSA-N" FALSE FALSE 121 2 3 "12650-69-0" "DTXSID0046438" "Mupirocin" "EPA_DSSTox" "CC(CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O)=CC(=O)OCCCCCCCCC(O)=O" "?" "InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)" "MINDHVHHQZYEEK-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "12663-46-6" "DTXSID1020356" "Cyclochlorotine" "EPA_DSSTox" "CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1C=CC=CC=1" "?" "InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)" "PMBVHCCVEPYDSN-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "1266664-66-7" NA NA "Public_CrossChecked" "CC1CCN(CCN1)C1=NC2C=C(Cl)C=CC=2O1" "Cl" "InChI=1S/C13H16ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2-3,8-9,15H,4-7H2,1H3" "RADJSLVGESASMK-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "12672-29-6" NA NA "Public_CrossChecked" "ClC1=CC(Cl)=CC(=C1)C1=CC(Cl)=CC(Cl)=C1" "?" "InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H" "UTMWFJSRHLYRPY-UHFFFAOYSA-N" FALSE TRUE 11000 4 5 "12674-11-2" NA NA "Public_CrossChecked" "ClC1=CC(=CC(Cl)=C1)C1C=C(Cl)C=CC=1" "?" "InChI=1S/C12H7Cl3/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-7H" "RIBGNAJQTOXRDK-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "126990-35-0" "DTXSID80888929" "Cyclopentane, 1,1'-(dimethoxysilylene)bis-" "EPA_DSSTox" "CO[Si](OC)(C1CCCC1)C1CCCC1" "?" "InChI=1S/C12H24O2Si/c1-13-15(14-2,11-7-3-4-8-11)12-9-5-6-10-12/h11-12H,3-10H2,1-2H3" "JWCYDYZLEAQGJJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "127-00-4" "DTXSID5020285" "1-Chloro-2-propanol" "EPA_DSSTox" "CC(O)CCl" "?" "InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3" "YYTSGNJTASLUOY-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "127-07-1" "DTXSID6025438" "Hydroxyurea" "EPA_DSSTox" "NC(=O)NO" "?" "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)" "VSNHCAURESNICA-UHFFFAOYSA-N" FALSE TRUE 5760 4 5 "127-09-3" "DTXSID2027044" "Sodium acetate" "EPA_DSSTox" "CC(O)=O" "[Na+]" "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" "QTBSBXVTEAMEQO-UHFFFAOYSA-N" FALSE FALSE 1943 3 4 "127-18-4" "DTXSID2021319" "Tetrachloroethylene" "EPA_DSSTox" "ClC(Cl)=C(Cl)Cl" "?" "InChI=1S/C2Cl4/c3-1(4)2(5)6" "CYTYCFOTNPOANT-UHFFFAOYSA-N" FALSE TRUE 2629 3 5 "127-19-5" "DTXSID5020499" "N,N-Dimethylacetamide" "EPA_DSSTox" "CC(=O)N(C)C" "?" "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3" "FXHOOIRPVKKKFG-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "127-20-8" "DTXSID5024001" "Dalapon-sodium" "EPA_DSSTox" "CC(Cl)(Cl)C(O)=O" "[Na+]" "InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)" "NDUPDOJHUQKPAG-UHFFFAOYSA-N" FALSE TRUE 3860 3 5 "127-25-3" "DTXSID9048190" "Methyl abietate" "EPA_DSSTox" "CC(C)C1CCC2C(C=1)=CCC1C(C)(CCCC21C)C(=O)OC" "?" "InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3" "OVXRPXGVKBHGQO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "127-39-9" "DTXSID7029164" "Sodium 1,4-diisobutyl sulfosuccinate" "EPA_DSSTox" "CC(C)COC(=O)C(CC(=O)OCC(C)C)S(O)(=O)=O" "[Na+]" "InChI=1S/C12H22O7S/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4/h8-10H,5-7H2,1-4H3,(H,15,16,17)" "NNARPPSIYMCXMB-UHFFFAOYSA-N" FALSE TRUE 2772 3 5 "127-43-5" "DTXSID6051643" "1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one" "EPA_DSSTox" "CC1CCCC(C)(C)C=1C=CC(=O)CC" "?" "InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3" "LMWNGLDCJDIIBR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "127-48-0" "DTXSID9021396" "Trimethadione" "EPA_DSSTox" "CN1C(=O)OC(C)(C)C1=O" "?" "InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3" "IRYJRGCIQBGHIV-UHFFFAOYSA-N" FALSE TRUE 2140 3 5 "127-52-6" "DTXSID6041763" "Chloramine B" "EPA_DSSTox" "O=S(=O)(NCl)C1C=CC=CC=1" "[Na+]" "InChI=1S/C6H6ClNO2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H" "CHVZPRDGLWBEMJ-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "127-57-1" "DTXSID6059570" "Benzenesulfonamide, 4-amino-N-2-pyridinyl-, monosodium salt" "EPA_DSSTox" "NC1C=CC(=CC=1)S(=O)(=O)NC1C=CC=CN=1" "[Na+]" "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)" "GECHUMIMRBOMGK-UHFFFAOYSA-N" FALSE TRUE 2994 3 5 "127-59-3" "DTXSID3042186" "N,N-Dibutyl-4-chlorobenzenesulfonamide" "EPA_DSSTox" "CCCCN(CCCC)S(=O)(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C14H22ClNO2S/c1-3-5-11-16(12-6-4-2)19(17,18)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3" "CLVOYFRAZKMSPF-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "127-65-1" "DTXSID6040321" "Chloramine-T" "EPA_DSSTox" "CC1=CC=C(C=C1)S(=O)(=O)NCl" "[Na+]" "InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3" "NXTVQNIVUKXOIL-UHFFFAOYSA-N" FALSE FALSE 935 3 4 "127-68-4" "DTXSID2027048" "Sodium 3-nitrobenzenesulfonate" "EPA_DSSTox" "[O-][N+](=O)C1=CC(=CC=C1)S(O)(=O)=O" "[Na+]" "InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)" "ONMOULMPIIOVTQ-UHFFFAOYSA-N" FALSE TRUE 11000 4 5 "127-69-5" "DTXSID6021292" "Sulfisoxazole" "EPA_DSSTox" "CC1=C(NS(=O)(=O)C2C=CC(N)=CC=2)ON=C1C" "?" "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3" "NHUHCSRWZMLRLA-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "127-90-2" NA NA "Public_CrossChecked" "ClC(Cl)(Cl)C(Cl)COCC(Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2" "LNJXZKBHJZAIKQ-UHFFFAOYSA-N" FALSE TRUE 3630 3 5 "127-91-3" "DTXSID7027049" "beta-Pinene" "EPA_DSSTox" "CC1(C)C2CC1CCC2=C" "?" "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" "WTARULDDTDQWMU-UHFFFAOYSA-N" FALSE TRUE 4700 3 5 "12712-28-6" "DTXSID00155408" "1,3-Propanediol, 2,2-bis(chloromethyl)-, sulfate" "EPA_DSSTox" "OCC(CCl)(CCl)CO" "S(O)(O)(=O)=O" "InChI=1S/C5H10Cl2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2" "YFESJHPTNWYOCO-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "127245-20-9" NA NA "Public_CrossChecked" "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C1CON(C)C1=O" "?" "InChI=1S/C19H27NO3/c1-18(2,3)14-9-12(8-13-11-23-20(7)17(13)22)10-15(16(14)21)19(4,5)6/h8-10,21H,11H2,1-7H3" "OTOTVZIIINPDEE-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "127245-21-0" NA NA "Public_CrossChecked" "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C1CON(C)C1=O" "?" "InChI=1S/C19H27NO3/c1-18(2,3)14-9-12(8-13-11-23-20(7)17(13)22)10-15(16(14)21)19(4,5)6/h8-10,21H,11H2,1-7H3" "OTOTVZIIINPDEE-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "127245-22-1" NA NA "Public_CrossChecked" "CC(C)(C)C1=CC(C=C2CCON(C)C2=O)=CC(=C1O)C(C)(C)C" "?" "InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23/h10-12,22H,8-9H2,1-7H3" "BWRYNNCGEDOTRW-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "127277-53-6" "DTXSID9034496" "Prohexadione-calcium" "EPA_DSSTox" "CCC(O)=C1C(=O)CC(CC1=O)C(O)=O" "[Ca+2]" "InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)" "HLVQZEMFVYGIGH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "12750-79-7" NA NA "Public_CrossChecked" "CC1(O)OC(C2CCC(O2)C2CCC(O2)C2(C)OC3(OC(CC(OC)C3C)CC3OC(O)(C(C)C(OC4CCC(OC)C(C)O4)C3(C)OC)C(C)C(O)=O)C(C)C2OC)C(C)C(OC)C1C" "?" "InChI=1S/C49H84O17/c1-24-40(56-13)26(3)47(10,52)65-41(24)35-17-16-33(60-35)34-18-20-37(61-34)46(9)42(57-14)28(5)49(66-46)25(2)36(55-12)22-31(63-49)23-38-45(8,58-15)43(27(4)48(53,64-38)29(6)44(50)51)62-39-21-19-32(54-11)30(7)59-39/h24-43,52-53H,16-23H2,1-15H3,(H,50,51)" "RHDSQRNKIIRGBB-UHFFFAOYSA-N" TRUE FALSE 7 1 2 "12771-68-5" "DTXSID2034338" "Ancymidol" "EPA_DSSTox" "COC1C=CC(=CC=1)C(O)(C1CC1)C1C=NC=NC=1" "?" "InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3" "HUTDUHSNJYTCAR-UHFFFAOYSA-N" FALSE TRUE 4500 3 5 "12789-03-6" NA NA "Public_CrossChecked" "ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2" "BIWJNBZANLAXMG-UHFFFAOYSA-N" FALSE FALSE 283 2 3 "127966-78-3" "DTXSID10155757" "Z 300" "EPA_DSSTox" "OCCSCC(=O)NCCCOC1=CC(CN2CCCCC2)=CC=C1" "?" "InChI=1S/C19H30N2O3S/c22-11-13-25-16-19(23)20-8-5-12-24-18-7-4-6-17(14-18)15-21-9-2-1-3-10-21/h4,6-7,14,22H,1-3,5,8-13,15-16H2,(H,20,23)" "ZRVDLLKTYZXNAD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "128-08-5" "DTXSID2038738" "1-Bromopyrrolidine-2,5-dione" "EPA_DSSTox" "O=C1CCC(=O)N1Br" "?" "InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" "PCLIMKBDDGJMGD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "128-13-2" "DTXSID6023731" "Ursodiol" "EPA_DSSTox" "CC(CCC(O)=O)C1CCC2C3C(CCC21C)C1(C)CCC(O)CC1CC3O" "?" "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)" "RUDATBOHQWOJDD-UHFFFAOYSA-N" FALSE TRUE 4600 3 5 "128-37-0" "DTXSID2020216" "Butylated hydroxytoluene" "EPA_DSSTox" "CC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" "NLZUEZXRPGMBCV-UHFFFAOYSA-N" FALSE FALSE 890 3 4 "128-44-9" "DTXSID5021253" "Sodium saccharin" "EPA_DSSTox" "O=C1NS(=O)(=O)C2C=CC=CC1=2" "[Na+]" "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)" "CVHZOJJKTDOEJC-UHFFFAOYSA-N" FALSE TRUE 8820 4 5 "128-51-8" "DTXSID6051645" "2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-3-yl)ethyl acetate" "EPA_DSSTox" "CC(=O)OCCC1CC2CC(C=1)C2(C)C" "?" "InChI=1S/C13H20O2/c1-9(14)15-5-4-10-6-11-8-12(7-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3" "XUBVSPOPBDGGES-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "128-53-0" "DTXSID1059573" "N-Ethylmaleimide" "EPA_DSSTox" "CCN1C(=O)C=CC1=O" "?" "InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3" "HDFGOPSGAURCEO-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "128-56-3" "DTXSID50883320" "1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-, sodium salt (1:1)" "EPA_DSSTox" "OS(=O)(=O)C1C=CC=C2C=1C(=O)C1=CC=CC=C1C2=O" "[Na+]" "InChI=1S/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19/h1-7H,(H,17,18,19)" "JAJIPIAHCFBEPI-UHFFFAOYSA-N" FALSE TRUE 20000 4 5 "128-62-1" "DTXSID4023385" "Noscapine" "EPA_DSSTox" "COC1C2C(=O)OC(C3C4C(OC)=C5OCOC5=CC=4CCN3C)C=2C=CC=1OC" "?" "InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3" "AKNNEGZIBPJZJG-UHFFFAOYSA-N" FALSE FALSE 1520 3 4 "128-67-6" "DTXSID20155768" "1-Nitro-2-carboxyanthraquinone" "EPA_DSSTox" "[O-][N+](=O)C1C2=C(C=CC=1C(O)=O)C(=O)C1C=CC=CC=1C2=O" "?" "InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)" "PMOCDYOEOUEPAN-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "128-69-8" "DTXSID1059577" "Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone" "EPA_DSSTox" "O=C1OC(=O)C2=CC=C3C4=C2C1=CC=C4C1C=CC2=C4C=1C3=CC=C4C(=O)OC2=O" "?" "InChI=1S/C24H8O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h1-8H" "CLYVDMAATCIVBF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "128-79-0" "DTXSID1059579" "Benzamide, N,N'-[iminobis(9,10-dihydro-9,10-dioxo-4,1-anthracenediyl)]bis-" "EPA_DSSTox" "O=C(NC1C=CC(NC2C=CC(NC(=O)C3C=CC=CC=3)=C3C=2C(=O)C2=CC=CC=C2C3=O)=C2C=1C(=O)C1=CC=CC=C1C2=O)C1C=CC=CC=1" "?" "InChI=1S/C42H25N3O6/c46-37-25-15-7-9-17-27(25)39(48)35-31(44-41(50)23-11-3-1-4-12-23)21-19-29(33(35)37)43-30-20-22-32(45-42(51)24-13-5-2-6-14-24)36-34(30)38(47)26-16-8-10-18-28(26)40(36)49/h1-22,43H,(H,44,50)(H,45,51)" "OZMARZSNLQTLII-UHFFFAOYSA-N" FALSE TRUE 19300 4 5 "128-80-3" "DTXSID9044376" "D & C Green No. 6" "EPA_DSSTox" "CC1C=CC(=CC=1)NC1=CC=C(NC2C=CC(C)=CC=2)C2=C1C(=O)C1C=CC=CC=1C2=O" "?" "InChI=1S/C28H22N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-16,29-30H,1-2H3" "TVRGPOFMYCMNRB-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "128-95-0" "DTXSID2041252" "1,4-Diaminoanthraquinone" "EPA_DSSTox" "NC1=CC=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O" "?" "InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2" "FBMQNRKSAWNXBT-UHFFFAOYSA-N" FALSE TRUE 5790 4 5 "128-97-2" "DTXSID4059592" "1,4,5,8-Naphthalenetetracarboxylic acid" "EPA_DSSTox" "OC(=O)C1=CC=C(C2C1=C(C=CC=2C(O)=O)C(O)=O)C(O)=O" "?" "InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)" "OLAPPGSPBNVTRF-UHFFFAOYSA-N" FALSE TRUE 7500 4 5 "128143-10-2" "DTXSID80155825" "1-Piperazinecarboximidamide, N-(3-hydroxypropyl)-4-(2-methoxyphenyl)-N'-phenyl-, dihydrochloride" "EPA_DSSTox" "COC1C=CC=CC=1N1CCN(CC1)/C(/NC1C=CC=CC=1)=N\CCCO" "Cl.Cl" "InChI=1S/C21H28N4O2/c1-27-20-11-6-5-10-19(20)24-13-15-25(16-14-24)21(22-12-7-17-26)23-18-8-3-2-4-9-18/h2-6,8-11,26H,7,12-17H2,1H3,(H,22,23)" "GHNNEAAMIODVAI-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "128148-93-6" "DTXSID40155826" "2-Pyrrolidinone, 1-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(phenylsulfonyl)-2H-1-benzopyran-4-yl)-, trans-" "EPA_DSSTox" "CC1(C)OC2C=CC(=CC=2C(C1O)N1CCCC1=O)S(=O)(=O)C1=CC=CC=C1" "?" "InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3" "LKAQWOWWTKFLNX-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "128298-28-2" "DTXSID6048250" "Remacemide" "EPA_DSSTox" "CC(CC1C=CC=CC=1)(NC(=O)CN)C1C=CC=CC=1" "?" "InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)" "YSGASDXSLKIKOD-UHFFFAOYSA-N" FALSE FALSE 983 3 4 "128446-33-3" "DTXSID6036912" "Hydroxypropyl-alpha-cyclodextrin" "EPA_DSSTox" "CC(O)COC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O2)C(O)C7O)C(O)C6OCC(C)O)C(O)C5O)C(OCC(C)O)C4O)C(OCC(C)O)C3O)C1O" "?" "InChI=1S/C48H84O34/c1-15(55)11-67-39-31(65)45-73-24(10-54)38(39)82-46-32(66)40(68-12-16(2)56)37(23(9-53)74-46)81-44-28(62)26(60)34(20(6-50)72-44)80-47-41(69-13-17(3)57)29(63)35(21(7-51)75-47)77-43-27(61)25(59)33(19(5-49)71-43)79-48-42(70-14-18(4)58)30(64)36(78-45)22(8-52)76-48/h15-66H,5-14H2,1-4H3" "KKOXDVGLYSLBSW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "128606-48-4" "DTXSID50858816" "Methyl 3-[(diethoxyphosphorothioyl)oxy]but-2-enoate" "EPA_DSSTox" "CC(=CC(=O)OC)OP(=S)(OCC)OCC" "?" "InChI=1S/C9H17O5PS/c1-5-12-15(16,13-6-2)14-8(3)7-9(10)11-4/h7H,5-6H2,1-4H3" "IPDDIRXDRFQIQW-UHFFFAOYSA-N" TRUE FALSE 0.14 1 1 "129-00-0" "DTXSID3024289" "Pyrene" "EPA_DSSTox" "C1=CC2=CC=CC3=CC=C4C=CC=C1C4=C32" "?" "InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" "BBEAQIROQSPTKN-UHFFFAOYSA-N" FALSE TRUE 2700 3 5 "129-20-4" "DTXSID1045291" "Oxyphenbutazone" "EPA_DSSTox" "CCCCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC(O)=CC=2)C1=O" "?" "InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3" "HFHZKZSRXITVMK-UHFFFAOYSA-N" FALSE FALSE 329 2 4 "129-49-7" NA NA "Public_CrossChecked" "CCC(CO)NC(=O)C1CN(C)C2CC3=CN(C)C4C=CC=C(C2=C1)C3=4" "C(=C/C(=O)O)/C(=O)O" "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)" "KPJZHOPZRAFDTN-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "129-79-3" "DTXSID1026245" "2,4,7-Trinitrofluoren-9-one" "EPA_DSSTox" "[O-][N+](=O)C1=CC(=C2C(=C1)C(=O)C1C=C(C=CC2=1)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H" "VHQGURIJMFPBKS-UHFFFAOYSA-N" FALSE TRUE 9910 4 5 "129273-38-7" "DTXSID9046449" "Perospirone hydrochloride" "EPA_DSSTox" "O=C1C2CCCCC2C(=O)N1CCCCN1CCN(CC1)C1=NSC2=CC=CC=C21" "Cl" "InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2" "FBVFZWUMDDXLLG-UHFFFAOYSA-N" FALSE FALSE 870 3 4 "129423-54-7" "DTXSID4051293" "C.I. Pigment 191" "EPA_DSSTox" "CC1=NN(C2C=C(C=CC=2)S(O)(=O)=O)C(=O)C1N=NC1=CC(Cl)=C(C)C=C1S(O)(=O)=O" "[Ca+2]" "InChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)" "FLNFGIKCCOPBMZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "129630-19-9" "DTXSID8034871" "Pyraflufen-ethyl" "EPA_DSSTox" "CCOC(=O)COC1C=C(C2=NN(C)C(OC(F)F)=C2Cl)C(F)=CC=1Cl" "?" "InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3" "APTZNLHMIGJTEW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "129909-90-6" "DTXSID3034329" "Amicarbazone" "EPA_DSSTox" "CC(C)C1=NN(C(=O)N1N)C(=O)NC(C)(C)C" "?" "InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)" "ORFPWVRKFLOQHK-UHFFFAOYSA-N" FALSE FALSE 1015 3 4 "129927-33-9" NA NA "Public_CrossChecked" "CC(C)(C#CCN(CC)CC)OC(=O)C(O)(C1CCCCC1)C1C=CC=CC=1" "Cl" "InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3" "DMEPDNFRHUGNPT-UHFFFAOYSA-N" FALSE FALSE 735 3 4 "130-01-8" NA NA "Public_CrossChecked" "CC1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C32" "?" "InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3" "HKODIGSRFALUTA-UHFFFAOYSA-N" FALSE FALSE 85 2 3 "130-17-6" "DTXSID0024501" "2-(4-Aminophenyl)-6-methylbenzothiazole sulfonic acid" "EPA_DSSTox" "CC1C=CC2N=C(SC=2C=1S(O)(=O)=O)C1C=CC(N)=CC=1" "?" "InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)" "KGZUHYIHYBDNLC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "130-20-1" "DTXSID9044532" "D&C Blue No. 9" "EPA_DSSTox" "O=C1C2C3NC4=C(NC=3C(Cl)=CC=2C(=O)C2C=CC=CC1=2)C1=C(C=C4Cl)C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C28H12Cl2N2O4/c29-17-9-15-19(27(35)13-7-3-1-5-11(13)25(15)33)23-21(17)32-24-20-16(10-18(30)22(24)31-23)26(34)12-6-2-4-8-14(12)28(20)36/h1-10,31-32H" "UGCDBQWJXSAYIL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "130-61-0" "DTXSID9049401" "Thioridazine hydrochloride" "EPA_DSSTox" "CN1CCCCC1CCN1C2C=C(C=CC=2SC2C=CC=CC1=2)SC" "Cl" "InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" "KLBQZWRITKRQQV-UHFFFAOYSA-N" FALSE FALSE 995 3 4 "130-89-2" "DTXSID7044213" "Quinine hydrochloride" "EPA_DSSTox" "COC1=CC=C2N=CC=C(C(O)C3CC4CCN3CC4C=C)C2=C1" "Cl" "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3" "LOUPRKONTZGTKE-UHFFFAOYSA-N" FALSE FALSE 620 3 4 "13007-85-7" NA NA "Public_CrossChecked" "OCC(O)C(O)C(O)C(O)C(O)C(O)=O" "[Na+]" "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)" "KWMLJOLKUYYJFJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13010-47-4" "DTXSID2023222" "Lomustine" "EPA_DSSTox" "O=NN(CCCl)C(=O)NC1CCCCC1" "?" "InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)" "GQYIWUVLTXOXAJ-UHFFFAOYSA-N" FALSE FALSE 70 2 3 "13014-18-1" "DTXSID3025839" "2,4-Dichloro-1-(trichloromethyl)benzene" "EPA_DSSTox" "ClC1=CC(Cl)=C(C=C1)C(Cl)(Cl)Cl" "?" "InChI=1S/C7H3Cl5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H" "KZSNBJMYJWDVTK-UHFFFAOYSA-N" FALSE TRUE 3160 3 5 "13014-24-9" "DTXSID2025840" "1,2-Dichloro-4-(trichloromethyl)benzene" "EPA_DSSTox" "ClC1=CC(=CC=C1Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H" "ATYLRBXENHNROH-UHFFFAOYSA-N" FALSE FALSE 1424 3 4 "130198-05-9" NA NA "Public_CrossChecked" "COC1C=CC(=CC=1)C(CN)C1(O)CCCCC1" "Cl" "InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3" "SUQHIQRIIBKNOR-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "13025-69-9" NA NA "Public_CrossChecked" "C[N+](C)(N)CCCl" "[Cl-]" "InChI=1S/C4H12ClN2/c1-7(2,6)4-3-5/h3-4,6H2,1-2H3/q+1" "FXYGVVMIHVKCMW-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "13031-41-9" "DTXSID8027741" "Benzonitrile, 4-(acetyloxy)-" "EPA_DSSTox" "CC(=O)OC1C=CC(=CC=1)C#N" "?" "InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,1H3" "CJGXWABHYYJNJH-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "130365-35-4" NA NA "Public_CrossChecked" "CCCCCCCCCCCCCCCNP1(=S)OCC2C=C(C=CC=2O1)[N+]([O-])=O" "?" "InChI=1S/C22H37N2O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-29(30)27-19-20-18-21(24(25)26)15-16-22(20)28-29/h15-16,18H,2-14,17,19H2,1H3,(H,23,30)" "FGYRTSTYZUABEV-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "130365-37-6" NA NA "Public_CrossChecked" "CNP1(=S)OCC2C=C(C=CC=2O1)[N+]([O-])=O" "?" "InChI=1S/C8H9N2O4PS/c1-9-15(16)13-5-6-4-7(10(11)12)2-3-8(6)14-15/h2-4H,5H2,1H3,(H,9,16)" "RFCZOEAGRJVOQW-UHFFFAOYSA-N" FALSE FALSE 125 2 3 "13042-02-9" "DTXSID2065337" "2-Hexenedinitrile" "EPA_DSSTox" "N#CCCC=CC#N" "?" "InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1,3H,2,4H2" "ZQOHAQBXINVHHC-UHFFFAOYSA-N" FALSE FALSE 380 2 4 "13045-62-0" NA NA "Public_CrossChecked" "O=C(NNCC1C=CC=CC=1)C1C=CC=CN=1" "?" "InChI=1S/C13H13N3O/c17-13(12-8-4-5-9-14-12)16-15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)" "MAUBFEHMBSQXMM-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "13048-33-4" "DTXSID9025401" "1,6-Hexanediol diacrylate" "EPA_DSSTox" "C=CC(=O)OCCCCCCOC(=O)C=C" "?" "InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2" "FIHBHSQYSYVZQE-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "13051-49-5" NA NA "Public_CrossChecked" "CC(=O)C(Cl)CCOC(C)=O" "?" "InChI=1S/C7H11ClO3/c1-5(9)7(8)3-4-11-6(2)10/h7H,3-4H2,1-2H3" "LQKQGYIKTRJVJF-UHFFFAOYSA-N" FALSE TRUE 2049 3 5 "130525-77-8" "DTXSID6073869" "Phosphoric acid, dibutyl 2-hydroxyethyl ester" "EPA_DSSTox" "CCCCOP(=O)(OCCO)OCCCC" "?" "InChI=1S/C10H23O5P/c1-3-5-8-13-16(12,15-10-7-11)14-9-6-4-2/h11H,3-10H2,1-2H3" "IHYIUHPLGDTUKJ-UHFFFAOYSA-N" FALSE FALSE 915 3 4 "13055-76-0" "DTXSID30156620" "5H-Dibenzo(a,d)cyclohepta-1,4-diene, 5-(2-methylaminoethyloxyimino)-, hydrochloride" "EPA_DSSTox" "CNCCON=C1C2C=CC=CC=2CCC2C=CC=CC=21" "Cl" "InChI=1S/C18H20N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-9,19H,10-13H2,1H3" "KULDNRCDSCKZMH-UHFFFAOYSA-N" FALSE FALSE 860 3 4 "13056-98-9" NA NA "Public_CrossChecked" "CCN(CC)N=NC1C=CC=CC=1" "?" "InChI=1S/C10H15N3/c1-3-13(4-2)12-11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" "JHPQXSWFRNIFCC-UHFFFAOYSA-N" FALSE FALSE 520 3 4 "13061-80-8" NA NA "Public_CrossChecked" "CC=CC(=O)C#C" "?" "InChI=1S/C6H6O/c1-3-5-6(7)4-2/h2-3,5H,1H3" "UCQNRUHGBZEFQY-UHFFFAOYSA-N" FALSE FALSE 71 2 3 "13063-43-9" "DTXSID8073396" "Propanedinitrile, dichloro-" "EPA_DSSTox" "N#CC(Cl)(Cl)C#N" "?" "InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7" "NCWGPYPDPWOJKC-UHFFFAOYSA-N" FALSE FALSE 130 2 3 "13067-19-1" "DTXSID70156669" "Acetamide, N-1,3-benzodioxol-5-yl-" "EPA_DSSTox" "CC(=O)NC1=CC2OCOC=2C=C1" "?" "InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)" "CGLCDOZYDURWIG-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "13067-93-1" "DTXSID5041805" "Cyanofenphos" "EPA_DSSTox" "CCOP(=S)(OC1C=CC(=CC=1)C#N)C1C=CC=CC=1" "?" "InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3" "LRNJHZNPJSPMGK-UHFFFAOYSA-N" TRUE FALSE 28.5 1 2 "130693-82-2" "DTXSID1045530" "Dorzolamide hydrochloride" "EPA_DSSTox" "CC1CC(NCC)C2C=C(SC=2S1(=O)=O)S(N)(=O)=O" "Cl" "InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)" "IAVUPMFITXYVAF-UHFFFAOYSA-N" FALSE FALSE 1927 3 4 "13071-27-7" "DTXSID00156692" "DA 1686" "EPA_DSSTox" "C(CN1CCOCC1)C(CCN1CCOCC1)C1=CC=CC2C=CC=CC=21" "?" "InChI=1S/C23H32N2O2/c1-2-6-22-20(4-1)5-3-7-23(22)21(8-10-24-12-16-26-17-13-24)9-11-25-14-18-27-19-15-25/h1-7,21H,8-19H2" "AVBHUVFGLRWOSS-UHFFFAOYSA-N" FALSE FALSE 708 3 4 "13074-65-2" "DTXSID90864355" "2-Hexylcyclopentanone" "EPA_DSSTox" "CCCCCCC1CCCC1=O" "?" "InChI=1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3" "JTHVYOIHZNYRCC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13076-17-0" "DTXSID10873989" "D,D-Dilactide" "EPA_DSSTox" "CC1OC(=O)C(C)OC1=O" "?" "InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3" "JJTUDXZGHPGLLC-UHFFFAOYSA-N" FALSE TRUE 3543 3 5 "130796-74-6" "DTXSID90156742" "Adenosine, N-(2-hydroxy-3-(1-naphthalenyloxy)propyl)-, (S)-" "EPA_DSSTox" "OCC1OC(C(O)C1O)N1C=NC2C(NCC(O)COC3=CC=CC4C=CC=CC=43)=NC=NC1=2" "?" "InChI=1S/C23H25N5O6/c29-9-17-19(31)20(32)23(34-17)28-12-27-18-21(25-11-26-22(18)28)24-8-14(30)10-33-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,11-12,14,17,19-20,23,29-32H,8-10H2,(H,24,25,26)" "DIWZLEHFHZUKRM-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "13080-06-3" NA NA "Public_CrossChecked" "CCCCC(CC)(C(=O)OCCN(CC)CC)C(=O)OCC" "?" "InChI=1S/C17H33NO4/c1-6-11-12-17(7-2,15(19)21-10-5)16(20)22-14-13-18(8-3)9-4/h6-14H2,1-5H3" "CQXNKORKKPMCPE-UHFFFAOYSA-N" FALSE FALSE 638 3 4 "13080-86-9" "DTXSID5051650" "4,4'-(Isopropylidenebis(4,1-phenyleneoxy))dianiline" "EPA_DSSTox" "CC(C)(C1C=CC(=CC=1)OC1C=CC(N)=CC=1)C1C=CC(=CC=1)OC1C=CC(N)=CC=1" "?" "InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3" "KMKWGXGSGPYISJ-UHFFFAOYSA-N" FALSE FALSE 308 2 4 "13080-89-2" "DTXSID1065344" "Benzenamine, 4,4'-[sulfonylbis(4,1-phenyleneoxy)]bis-" "EPA_DSSTox" "NC1C=CC(=CC=1)OC1C=CC(=CC=1)S(=O)(=O)C1C=CC(=CC=1)OC1C=CC(N)=CC=1" "?" "InChI=1S/C24H20N2O4S/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20/h1-16H,25-26H2" "UTDAGHZGKXPRQI-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "131-11-3" "DTXSID3022455" "Dimethyl phthalate" "EPA_DSSTox" "COC(=O)C1C=CC=CC=1C(=O)OC" "?" "InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3" "NIQCNGHVCWTJSM-UHFFFAOYSA-N" FALSE TRUE 2860 3 5 "131-17-9" "DTXSID7020392" "Diallyl phthalate" "EPA_DSSTox" "C=CCOC(=O)C1C=CC=CC=1C(=O)OCC=C" "?" "InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2" "QUDWYFHPNIMBFC-UHFFFAOYSA-N" FALSE FALSE 656 3 4 "131-27-1" "DTXSID5059616" "1,5-Naphthalenedisulfonic acid, 3-amino-" "EPA_DSSTox" "NC1C=C(C2=CC=CC(=C2C=1)S(O)(=O)=O)S(O)(=O)=O" "?" "InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)" "MTJGVAJYTOXFJH-UHFFFAOYSA-N" FALSE TRUE 11400 4 5 "131-56-6" "DTXSID8022406" "2,4-Dihydroxybenzophenone" "EPA_DSSTox" "OC1C=C(O)C=CC=1C(=O)C1C=CC=CC=1" "?" "InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H" "ZXDDPOHVAMWLBH-UHFFFAOYSA-N" FALSE TRUE 8600 4 5 "131-57-7" "DTXSID3022405" "2-Hydroxy-4-methoxybenzophenone" "EPA_DSSTox" "COC1=CC(O)=C(C=C1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" "DXGLGDHPHMLXJC-UHFFFAOYSA-N" FALSE TRUE 7400 4 5 "131-79-3" "DTXSID3074498" "C.I. Solvent Yellow 6" "EPA_DSSTox" "CC1C=CC=CC=1N=NC1C(N)=CC=C2C=CC=CC2=1" "?" "InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3" "BWLVSYUUKOQICP-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "131-89-5" "DTXSID4024064" "Dinex" "EPA_DSSTox" "[O-][N+](=O)C1=CC(=C(O)C(=C1)C1CCCCC1)[N+]([O-])=O" "?" "InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2" "QJYHUJAGJUHXJN-UHFFFAOYSA-N" FALSE FALSE 65 2 3 "131-92-0" "DTXSID2026282" "C.I. Vat brown 3" "EPA_DSSTox" "O=C(NC1=CC2=C(NC3C4=C(C=CC2=3)C(=O)C2C(=CC=CC=2C4=O)NC(=O)C2C=CC=CC=2)C2=C1C(=O)C1C=CC=CC=1C2=O)C1C=CC=CC=1" "?" "InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)" "AAKMSGQPNUGLAZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "131-99-7" "DTXSID4044294" "Inosinic acid" "EPA_DSSTox" "OP(O)(=O)OCC1CC(C(O)C1O)N1C=NC2=C1N=CNC2=O" "?" "InChI=1S/C11H15N4O7P/c16-8-5(2-22-23(19,20)21)1-6(9(8)17)15-4-14-7-10(15)12-3-13-11(7)18/h3-6,8-9,16-17H,1-2H2,(H,12,13,18)(H2,19,20,21)" "JAVFUCJXWJDPGZ-UHFFFAOYSA-N" FALSE TRUE 16000 4 5 "13104-21-7" "DTXSID3074494" "Phosphoric acid, 2-bromo-1-(2,4-dichlorophenyl)ethenyl dimethyl ester" "EPA_DSSTox" "COP(=O)(OC(=CBr)C1C=CC(Cl)=CC=1Cl)OC" "?" "InChI=1S/C10H10BrCl2O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3" "LOOAGTDYKNUDBZ-UHFFFAOYSA-N" FALSE FALSE 225 2 3 "13104-29-5" NA NA "Public_CrossChecked" "COP(=S)(OCC)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C12H14NO4PS2/c1-3-17-18(19,16-2)20-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,3,8H2,1-2H3" "KSJKSFPLERNFRY-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "13115-40-7" NA NA "Public_CrossChecked" "CC(CN1C2=CC(=CC=C2SC2C=CC=CC1=2)S(=O)(=O)N(C)C)N(C)C" "CS(=O)(=O)O" "InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3" "VWNWVCJGUMZDIU-UHFFFAOYSA-N" FALSE FALSE 1320 3 4 "13115-71-4" "DTXSID20156917" "Glycylglutamine" "EPA_DSSTox" "NC(=O)CCC(NC(=O)CN)C(O)=O" "?" "InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)" "PNMUAGGSDZXTHX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "131206-85-4" "DTXSID0073871" "1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitroso-" "EPA_DSSTox" "O=NNC1=NCCN1CC1C=CC(Cl)=NC=1" "?" "InChI=1S/C9H10ClN5O/c10-8-2-1-7(5-12-8)6-15-4-3-11-9(15)13-14-16/h1-2,5H,3-4,6H2,(H,11,13,16)" "BGJQJWBDOOIKPP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13131-19-6" NA NA "Public_CrossChecked" "CN1C2C=CC(C1=O)C1=CC=CC=C12" "?" "InChI=1S/C12H11NO/c1-13-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7,10-11H,1H3" "OWBAMKRGIUPCCJ-UHFFFAOYSA-N" FALSE FALSE 806 3 4 "13147-25-6" "DTXSID40157062" "N-Ethyl-N-hydroxyethylnitrosamine" "EPA_DSSTox" "CCN(CCO)N=O" "?" "InChI=1S/C4H10N2O2/c1-2-6(5-8)3-4-7/h7H,2-4H2,1H3" "HNQBPUIXFDQDRJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13150-00-0" "DTXSID3052852" "Sodium lauryl trioxyethylene sulfate" "EPA_DSSTox" "CCCCCCCCCCCCOCCOCCOCCOS(O)(=O)=O" "[Na+]" "InChI=1S/C18H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H,19,20,21)" "SBSKZXOUCHIBBW-UHFFFAOYSA-N" FALSE FALSE 1820 3 4 "13162-05-5" "DTXSID9065366" "Formamide, N-ethenyl-" "EPA_DSSTox" "C=CNC=O" "?" "InChI=1S/C3H5NO/c1-2-4-3-5/h2-3H,1H2,(H,4,5)" "ZQXSMRAEXCEDJD-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "13171-21-6" "DTXSID7021156" "Phosphamidon" "EPA_DSSTox" "CC(OP(=O)(OC)OC)=C(Cl)C(=O)N(CC)CC" "?" "InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3" "RGCLLPNLLBQHPF-UHFFFAOYSA-N" TRUE FALSE 8 1 2 "131807-57-3" "DTXSID8034588" "Famoxadone" "EPA_DSSTox" "CC1(OC(=O)N(NC2C=CC=CC=2)C1=O)C1C=CC(=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3" "PCCSBWNGDMYFCW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13181-17-4" "DTXSID1041681" "Bromofenoxim" "EPA_DSSTox" "[O-][N+](=O)C1=CC(=C(C=C1)ON=CC1=CC(Br)=C(O)C(Br)=C1)[N+]([O-])=O" "?" "InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H" "XTFNPKDYCLFGPV-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "131860-33-8" "DTXSID0032520" "Azoxystrobin" "EPA_DSSTox" "COC(=O)C(=COC)C1C=CC=CC=1OC1C=C(N=CN=1)OC1C=CC=CC=1C#N" "?" "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3" "WFDXOXNFNRHQEC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "131929-60-7" "DTXSID8037598" "Spinosyn A" "EPA_DSSTox" "CCC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C2=CC3C(C=CC4CC(CC43)OC3OC(C)C(OC)C(OC)C3OC)C2CC(=O)O1" "?" "InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3" "SRJQTHAZUNRMPR-UHFFFAOYSA-N" FALSE TRUE 3738 3 5 "13194-48-4" "DTXSID4032611" "Ethoprop" "EPA_DSSTox" "CCOP(=O)(SCCC)SCCC" "?" "InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" "VJYFKVYYMZPMAB-UHFFFAOYSA-N" TRUE FALSE 33 1 2 "131983-72-7" "DTXSID0032655" "Triticonazole" "EPA_DSSTox" "CC1(C)CCC(=CC2C=CC(Cl)=CC=2)C1(O)CN1C=NC=N1" "?" "InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3" "PPDBOQMNKNNODG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "132-17-2" "DTXSID0045096" "Benztropine methylsulfonate" "EPA_DSSTox" "CN1C2CC(CC1CC2)OC(C1C=CC=CC=1)C1C=CC=CC=1" "CS(O)(=O)=O" "InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3" "GIJXKZJWITVLHI-UHFFFAOYSA-N" FALSE FALSE 940 3 4 "132-18-3" "DTXSID7047772" "Diphenylpyraline hydrochloride" "EPA_DSSTox" "CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1" "Cl" "InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3" "OWQUZNMMYNAXSL-UHFFFAOYSA-N" FALSE FALSE 698 3 4 "132-20-7" "DTXSID0025866" "Pheniramine maleate" "EPA_DSSTox" "CN(C)CCC(C1C=CC=CN=1)C1C=CC=CC=1" "C(/C=C\C(=O)[O-])(=O)[O-]" "InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3" "IJHNSHDBIRRJRN-UHFFFAOYSA-N" FALSE FALSE 520 3 4 "132-22-9" "DTXSID0022804" "Chlorpheniramine" "EPA_DSSTox" "CN(C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" "SOYKEARSMXGVTM-UHFFFAOYSA-N" FALSE FALSE 118 2 3 "132-27-4" "DTXSID2021153" "Sodium 2-phenylphenate" "EPA_DSSTox" "OC1=CC=CC=C1C1C=CC=CC=1" "[Na+]" "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" "LLEMOWNGBBNAJR-UHFFFAOYSA-N" FALSE FALSE 656 3 4 "132-32-1" "DTXSID1030319" "3-Amino-9-ethylcarbazole" "EPA_DSSTox" "CCN1C2C=CC(N)=CC=2C2C=CC=CC1=2" "?" "InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3" "OXEUETBFKVCRNP-UHFFFAOYSA-N" FALSE FALSE 144 2 3 "132-66-1" "DTXSID6032437" "Naptalam" "EPA_DSSTox" "OC(=O)C1C=CC=CC=1C(=O)NC1=CC=CC2C=CC=CC=21" "?" "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)" "JXTHEWSKYLZVJC-UHFFFAOYSA-N" FALSE FALSE 1770 3 4 "132-67-2" "DTXSID7034759" "Naptalam-sodium" "EPA_DSSTox" "OC(=O)C1C=CC=CC=1C(=O)NC1=CC=CC2C=CC=CC=21" "[Na+]" "InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)" "JXTHEWSKYLZVJC-UHFFFAOYSA-N" FALSE FALSE 1770 3 4 "132-69-4" "DTXSID1045293" "Benzydamine hydrochloride" "EPA_DSSTox" "CN(C)CCCOC1=NN(CC2C=CC=CC=2)C2C=CC=CC=21" "Cl" "InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3" "CNBGNNVCVSKAQZ-UHFFFAOYSA-N" FALSE FALSE 740 3 4 "132-81-0" "DTXSID70157292" "Maleic anhydride, dihydroxy-, bis(phenylacetate)" "EPA_DSSTox" "O=C(CC1C=CC=CC=1)OC1=C(OC(=O)CC2C=CC=CC=2)C(=O)OC1=O" "?" "InChI=1S/C20H14O7/c21-15(11-13-7-3-1-4-8-13)25-17-18(20(24)27-19(17)23)26-16(22)12-14-9-5-2-6-10-14/h1-10H,11-12H2" "SVZZYSUBDXSGJH-UHFFFAOYSA-N" FALSE TRUE 8000 4 5 "132-82-1" "DTXSID30157293" "Maleic anhydride, dihydroxy-, dibutyrate" "EPA_DSSTox" "CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O" "?" "InChI=1S/C12H14O7/c1-3-5-7(13)17-9-10(12(16)19-11(9)15)18-8(14)6-4-2/h3-6H2,1-2H3" "SMFDSCCTAOVFIJ-UHFFFAOYSA-N" FALSE TRUE 15000 4 5 "132-98-9" "DTXSID7021102" "Penicillin VK" "EPA_DSSTox" "CC1(C)SC2C(NC(=O)COC3C=CC=CC=3)C(=O)N2C1C(O)=O" "[K+]" "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)" "BPLBGHOLXOTWMN-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1320-51-0" "DTXSID4051663" "(Hydroxyethyl)urea" "EPA_DSSTox" "NC(=O)NCCO" "?" "InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)" "CLAHOZSYMRNIPY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1320-94-1" NA NA "Public_CrossChecked" "CC1(C)CCCO1" "?" "InChI=1S/C6H12O/c1-6(2)4-3-5-7-6/h3-5H2,1-2H3" "ZPDIRKNRUWXYLJ-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "132031-81-3" NA NA "Public_CrossChecked" "CCCCCCCCOC(=O)C1C(C(C(=O)NC2CC2)C(C)=NC=1C)C1C=CC=CC=1[N+]([O-])=O" "?" "InChI=1S/C26H35N3O5/c1-4-5-6-7-8-11-16-34-26(31)23-18(3)27-17(2)22(25(30)28-19-14-15-19)24(23)20-12-9-10-13-21(20)29(32)33/h9-10,12-13,19,22,24H,4-8,11,14-16H2,1-3H3,(H,28,30)" "ALHQDSJPFCKDNU-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "132050-00-1" "DTXSID60157327" "Methanediamine, N,N,N',N'-tetramethyl-, ethanedioate" "EPA_DSSTox" "CN(C)CN(C)C" "OC(=O)C(O)=O" "InChI=1S/C5H14N2/c1-6(2)5-7(3)4/h5H2,1-4H3" "VGIVLIHKENZQHQ-UHFFFAOYSA-N" FALSE FALSE 1770 3 4 "132147-50-3" "DTXSID70157373" "4(1H)-Pyrimidinone, 2-(((2-(dimethylamino)phenyl)methyl)thio)-6-methyl-" "EPA_DSSTox" "CC1=CC(=O)N=C(N1)SCC1C=CC=CC=1N(C)C" "?" "InChI=1S/C14H17N3OS/c1-10-8-13(18)16-14(15-10)19-9-11-6-4-5-7-12(11)17(2)3/h4-8H,9H2,1-3H3,(H,15,16,18)" "VISKAOXEWLBHES-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "132203-70-4" "DTXSID0046309" "Cilnidipine" "EPA_DSSTox" "COCCOC(=O)C1C(C(C(=O)OCC=CC2C=CC=CC=2)=C(C)NC=1C)C1=CC(=CC=C1)[N+]([O-])=O" "?" "InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3" "KJEBULYHNRNJTE-UHFFFAOYSA-N" FALSE TRUE 4412 3 5 "13221-27-7" "DTXSID70157434" "Tribuzone" "EPA_DSSTox" "CC(C)(C)C(=O)CCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C22H24N2O3/c1-22(2,3)19(25)15-14-18-20(26)23(16-10-6-4-7-11-16)24(21(18)27)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3" "OFVFGKQCUDMLLP-UHFFFAOYSA-N" FALSE FALSE 455 2 4 "13223-43-3" "DTXSID8074576" "[1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, 5,7-dimethoxy-" "EPA_DSSTox" "COC1C=C(OC)N2N=C(N)N=C2N=1" "?" "InChI=1S/C7H9N5O2/c1-13-4-3-5(14-2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11)" "SJEIPAUSEWIHJI-UHFFFAOYSA-N" FALSE FALSE 1030 3 4 "132299-20-8" NA NA "Public_CrossChecked" "CC(C)C(OCCO)C(C)C" "?" "InChI=1S/C9H20O2/c1-7(2)9(8(3)4)11-6-5-10/h7-10H,5-6H2,1-4H3" "QXGSHGKOPJABTM-UHFFFAOYSA-N" FALSE FALSE 1070 3 4 "13230-99-4" "DTXSID70157474" "1H-Purine-2,8(3H,7H)-dione" "EPA_DSSTox" "O=C1NC2NC(=O)NC=2C=N1" "?" "InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)" "PRUGQYWGIVNHEM-UHFFFAOYSA-N" FALSE FALSE 1820 3 4 "13231-00-0" "DTXSID20157489" "1H-Purine-6,8-dione, 7,9-dihydro-" "EPA_DSSTox" "O=C1NC2=C(NC=NC2=O)N1" "?" "InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)" "BYUOBSUZYQAFJM-UHFFFAOYSA-N" FALSE FALSE 1759 3 4 "1324-11-4" "DTXSID9051668" "C.I. Vat Orange 23" "EPA_DSSTox" "O=C1C2=C(C3=CC=C4C5=C3C1=CC=C5C1=CC=CC=C1C4=O)C(Br)=CC=C2Br" "?" "InChI=1S/C24H10Br2O2/c25-17-9-10-18(26)22-21(17)14-6-8-15-19-12(5-7-16(20(14)19)24(22)28)11-3-1-2-4-13(11)23(15)27/h1-10H" "XMDMAACDNUUUHQ-UHFFFAOYSA-N" FALSE TRUE 3570 3 5 "1324-76-1" "DTXSID2027383" "C.I. Pigment Blue 61" "EPA_DSSTox" "OS(=O)(=O)C1=CC=CC=C1NC1C=CC(=CC=1)C(C1C=CC(=CC=1)NC1C=CC=CC=1)=C1C=CC(C=C1)=NC1C=CC=CC=1 |c:34,t:41|" "?" "InChI=1S/C37H29N3O3S/c41-44(42,43)36-14-8-7-13-35(36)40-34-25-19-29(20-26-34)37(27-15-21-32(22-16-27)38-30-9-3-1-4-10-30)28-17-23-33(24-18-28)39-31-11-5-2-6-12-31/h1-26,38,40H,(H,41,42,43)/b37-28-,39-33+" "XRICJEBVEBHBGH-KTDVXYIISA-N" FALSE TRUE NA 4 5 "13244-33-2" "DTXSID2065381" "Benzenesulfonic acid, 2-amino-5-methoxy-" "EPA_DSSTox" "COC1=CC(=C(N)C=C1)S(O)(=O)=O" "?" "InChI=1S/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)" "KZKGEEGADAWJFS-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "13244-35-4" "DTXSID4051669" "2-Chloro-4-(methylsulfonyl)aniline" "EPA_DSSTox" "CS(=O)(=O)C1C=CC(N)=C(Cl)C=1" "?" "InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3" "VLMRGLCBIFWPGL-UHFFFAOYSA-N" FALSE TRUE 9500 4 5 "132449-89-9" "DTXSID00157588" "Lesopitron dihydrochloride" "EPA_DSSTox" "ClC1C=NN(CCCCN2CCN(CC2)C2N=CC=CN=2)C=1" "Cl.Cl" "InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2" "AHCPKWJUALHOPH-UHFFFAOYSA-N" FALSE FALSE 374 2 4 "13254-33-6" "DTXSID1046924" "Carpronium chloride" "EPA_DSSTox" "COC(=O)CCC[N+](C)(C)C" "[Cl-]" "InChI=1S/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1" "XQSLKIBWQSTAGK-UHFFFAOYSA-N" FALSE FALSE 478 2 4 "13254-34-7" "DTXSID6041424" "2,6-Dimethyl-2-heptanol" "EPA_DSSTox" "CC(C)CCCC(C)(C)O" "?" "InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3" "HGDVHRITTGWMJK-UHFFFAOYSA-N" FALSE TRUE 6800 4 5 "13256-06-9" "DTXSID9020536" "Dipentylnitrosamine" "EPA_DSSTox" "CCCCCN(CCCCC)N=O" "?" "InChI=1S/C10H22N2O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h3-10H2,1-2H3" "OELWBYBVFOLSTA-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "13256-11-6" "DTXSID9021003" "Nitroso-N-methyl-N-(2-phenyl)ethylamine" "EPA_DSSTox" "CN(CCC1C=CC=CC=1)N=O" "?" "InChI=1S/C9H12N2O/c1-11(10-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3" "AVESHLVLHJKUKQ-UHFFFAOYSA-N" TRUE FALSE 48 1 2 "13256-12-7" NA NA "Public_CrossChecked" "CN(CCN(C)N=O)N=O" "?" "InChI=1S/C4H10N4O2/c1-7(5-9)3-4-8(2)6-10/h3-4H2,1-2H3" "YHIARNFLMZPJGR-UHFFFAOYSA-N" FALSE FALSE 125 2 3 "13256-13-8" "DTXSID90157618" "Vinylethylnitrosamine" "EPA_DSSTox" "CCN(C=C)N=O" "?" "InChI=1S/C4H8N2O/c1-3-6(4-2)5-7/h3H,1,4H2,2H3" "KAXILSKFDQXZPP-UHFFFAOYSA-N" FALSE FALSE 88 2 3 "13256-19-4" "DTXSID60157620" "N-Nitrosodiethanolamine diacetate" "EPA_DSSTox" "CC(=O)OCCN(CCOC(C)=O)N=O" "?" "InChI=1S/C8H14N2O5/c1-7(11)14-5-3-10(9-13)4-6-15-8(2)12/h3-6H2,1-2H3" "KBGJEXGMSFHMPC-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "13256-22-9" "DTXSID9074309" "N-Nitrososarcosine" "EPA_DSSTox" "CN(CC(O)=O)N=O" "?" "InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)" "HJMPSKKJHVWPBK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13256-23-0" NA NA "Public_CrossChecked" "CCN(CC1C=CN=CC=1)N=O" "?" "InChI=1S/C8H11N3O/c1-2-11(10-12)7-8-3-5-9-6-4-8/h3-6H,2,7H2,1H3" "HXKBADXWZNBJSW-UHFFFAOYSA-N" TRUE FALSE 40 1 2 "13256-32-1" "DTXSID5074501" "N,N'-Dimethyl-N-nitrosourea" "EPA_DSSTox" "CNC(=O)N(C)N=O" "?" "InChI=1S/C3H7N3O2/c1-4-3(7)6(2)5-8/h1-2H3,(H,4,7)" "BHMHNSQLZKUIMD-UHFFFAOYSA-N" FALSE FALSE 280 2 3 "13257-44-8" "DTXSID3051670" "1,1-Dimethoxynon-2-yne" "EPA_DSSTox" "CCCCCCC#CC(OC)OC" "?" "InChI=1S/C11H20O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-8H2,1-3H3" "RPJGIPAAHSGBEZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13265-01-5" "DTXSID40157683" "Tyrosine, alpha,3-dimethyl-, methyl ester, hydrochloride" "EPA_DSSTox" "CC1C=C(CC(C)(N)C(=O)OC)C=CC=1O" "Cl" "InChI=1S/C12H17NO3/c1-8-6-9(4-5-10(8)14)7-12(2,13)11(15)16-3/h4-6,14H,7,13H2,1-3H3" "IJHKPBBVCNYJME-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "13265-60-6" "DTXSID0020490" "O,O-Dimethyl S-2(acetylamino)ethyl dithiophosphate, technical grade" "EPA_DSSTox" "CC(=O)NCCSP(=S)(OC)OC" "?" "InChI=1S/C6H14NO3PS2/c1-6(8)7-4-5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)" "BETVNUCOOCCCIO-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "13275-18-8" NA NA "Public_CrossChecked" "CC(Cl)CCC(C)Cl" "?" "InChI=1S/C6H12Cl2/c1-5(7)3-4-6(2)8/h5-6H,3-4H2,1-2H3" "RRFNCPBJVPQIPP-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "1328-90-1" NA NA "Public_CrossChecked" "COC1CC23C(CCN2CCC2COC(=O)CC3=2)=CC1" "Cl" "InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3" "ALSKYCOJJPXPFS-UHFFFAOYSA-N" FALSE FALSE 320 2 4 "13283-96-0" "DTXSID70157813" "Hexanoic acid, compd. with dicyclohexylamine (1:1)" "EPA_DSSTox" "C1CCCCC1NC1CCCCC1" "OC(=O)CCCCC" "InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2" "XBPCUCUWBYBCDP-UHFFFAOYSA-N" FALSE TRUE 2580 3 5 "13286-40-3" "DTXSID70157818" "Phosphorodithioic acid, O,O-diethyl S-m-nitrobenzyl ester" "EPA_DSSTox" "CCOP(=S)(OCC)SCC1=CC(=CC=C1)[N+]([O-])=O" "?" "InChI=1S/C11H16NO4PS2/c1-3-15-17(18,16-4-2)19-9-10-6-5-7-11(8-10)12(13)14/h5-8H,3-4,9H2,1-2H3" "MIFPMXSEMTYMRE-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "13289-13-9" NA NA "Public_CrossChecked" "COP(=S)(Cl)OCC" "?" "InChI=1S/C3H8ClO2PS/c1-3-6-7(4,8)5-2/h3H2,1-2H3" "BYHUURFQWCMINB-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "13290-96-5" "DTXSID3065403" "Dimethyl 5-nitroisophthalate" "EPA_DSSTox" "COC(=O)C1=CC(=CC(=C1)C(=O)OC)[N+]([O-])=O" "?" "InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3" "GGTSJKFPGKFLCZ-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "132907-72-3" "DTXSID3021223" "Ramosetron hydrochloride" "EPA_DSSTox" "CN1C=C(C(=O)C2CC3N=CNC=3CC2)C2C=CC=CC1=2" "Cl" "InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)" "NTHPAPBPFQJABD-UHFFFAOYSA-N" FALSE FALSE 1264 3 4 "13292-87-0" "DTXSID3051672" "Dimethyl sulfide borane" "EPA_DSSTox" "CSC" "B" "InChI=1S/C2H6S/c1-3-2/h1-2H3" "QMMFVYPAHWMCMS-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "133-06-2" "DTXSID9020243" "Captan" "EPA_DSSTox" "O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl" "?" "InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2" "LDVVMCZRFWMZSG-UHFFFAOYSA-N" FALSE TRUE 9000 4 5 "133-14-2" "DTXSID4044539" "Bis(2,4-dichlorophenyl)peroxyanhydride" "EPA_DSSTox" "O=C(OOC(=O)C1C=CC(Cl)=CC=1Cl)C1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C14H6Cl4O4/c15-7-1-3-9(11(17)5-7)13(19)21-22-14(20)10-4-2-8(16)6-12(10)18/h1-6H" "WRXCBRHBHGNNQA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "133-47-1" NA NA "Public_CrossChecked" "COC(=O)C(O)C(=O)C(=O)OC" "?" "InChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3,7H,1-2H3" "YILDXAFAQMGJPF-UHFFFAOYSA-N" FALSE TRUE 8000 4 5 "133-66-4" "DTXSID90889422" "Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]amino]-, sodium salt (1:2)" "EPA_DSSTox" "OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1=NC(NC2C=CC=CC=2)=NC(NC2C=CC=CC=2)=N1)NC1=NC(NC2C=CC=CC=2)=NC(NC2C=CC=CC=2)=N1" "[Na+].[Na+]" "InChI=1S/C44H36N12O6S2/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28H,(H,57,58,59)(H,60,61,62)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)" "HRHCYUBSBRXMIN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1330-61-6" NA NA "Public_CrossChecked" "CC(C)CCCCCCCOC(=O)C=C" "?" "InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3" "LVGFPWDANALGOY-UHFFFAOYSA-N" FALSE TRUE 12000 4 5 "1331-07-3" NA NA "Public_CrossChecked" "OCCC(O)Cl" "?" "InChI=1S/C3H7ClO2/c4-3(6)1-2-5/h3,5-6H,1-2H2" "PSYQXTDKRKLJQC-UHFFFAOYSA-N" FALSE FALSE 110 2 3 "1331-12-0" "DTXSID8051677" "Propane-1,2-diol, monoacetate" "EPA_DSSTox" "CC(O)COC(C)=O" "?" "InChI=1S/C5H10O3/c1-4(6)3-8-5(2)7/h4,6H,3H2,1-2H3" "PPPFYBPQAPISCT-UHFFFAOYSA-N" FALSE TRUE 18000 4 5 "1331-27-7" "DTXSID50157952" "3-(2-Diethylaminohydrazinyl)propan-1-ol" "EPA_DSSTox" "CCN(CC)NNCCCO" "?" "InChI=1S/C7H19N3O/c1-3-10(4-2)9-8-6-5-7-11/h8-9,11H,3-7H2,1-2H3" "KGKKBNYECPRBFY-UHFFFAOYSA-N" FALSE TRUE 3730 3 5 "1331-41-5" NA NA "Public_CrossChecked" "CC(NCCO)C1C=CC=CC=1" "?" "InChI=1S/C10H15NO/c1-9(11-7-8-12)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3" "GXIWMXAAPLZOBY-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "1331-50-6" NA NA "Public_CrossChecked" "CCCCC(C)C(C)C(C)C(C)=O" "?" "InChI=1S/C12H24O/c1-6-7-8-9(2)10(3)11(4)12(5)13/h9-11H,6-8H2,1-5H3" "PKNKULBDCRZSBT-UHFFFAOYSA-N" FALSE TRUE 8470 4 5 "13311-84-7" "DTXSID7032004" "Flutamide" "EPA_DSSTox" "CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F" "?" "InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)" "MKXKFYHWDHIYRV-UHFFFAOYSA-N" FALSE FALSE 787 3 4 "13324-20-4" "DTXSID2065412" "2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-" "EPA_DSSTox" "NC1C2=C(C(=CC=1S(O)(=O)=O)NC1=CC(NC3N=C(Cl)N=C(Cl)N=3)=C(C=C1)S(O)(=O)=O)C(=O)C1=CC=CC=C1C2=O" "?" "InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)" "RTLULCVBFCRQKI-UHFFFAOYSA-N" FALSE TRUE 8980 4 5 "1333-39-7" NA NA "Public_CrossChecked" "OC1C=CC=CC=1S(O)(=O)=O" "?" "InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)" "IULJSGIJJZZUMF-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "1333-53-5" NA NA "Public_CrossChecked" "CC(C)C1C=CN=C2C=CC=CC=12" "?" "InChI=1S/C12H13N/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-9H,1-2H3" "HFYWOOUKPVJGBA-UHFFFAOYSA-N" FALSE FALSE 940 3 4 "1333-89-7" NA NA "Public_CrossChecked" "CC(C)C1CCC2C(CCC3C(C)(CO)CCCC32C)=C1" "?" "InChI=1S/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3" "FLMIYUXOBAUKJM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13330-31-9" NA NA "Public_CrossChecked" "CC(COC1C=CC(Cl)=CC=1Cl)C(O)=O" "?" "InChI=1S/C10H10Cl2O3/c1-6(10(13)14)5-15-9-3-2-7(11)4-8(9)12/h2-4,6H,5H2,1H3,(H,13,14)" "SCWLXYQCDAPVOO-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "13331-81-2" "DTXSID20158072" "3-Pyridinol, 4,5-di(mercaptomethyl)-2-methyl-, hydrochloride" "EPA_DSSTox" "CC1N=CC(CS)=C(CS)C=1O" "Cl" "InChI=1S/C8H11NOS2/c1-5-8(10)7(4-12)6(3-11)2-9-5/h2,10-12H,3-4H2,1H3" "WRMLOOFXWYUWNA-UHFFFAOYSA-N" FALSE FALSE 549 3 4 "1335-46-2" NA NA "Public_CrossChecked" "CC1=CCCC(C)(C)C1C=CC(=O)CC" "?" "InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3" "VPKMGDRERYMTJX-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "1335-47-3" NA NA "Public_CrossChecked" "CC1C=CC(CC2C=CC(C)=CC=2)=CC=1" "?" "InChI=1S/C15H16/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3" "HZAWPPRBCALFRN-UHFFFAOYSA-N" FALSE TRUE 3800 3 5 "13352-70-0" NA NA "Public_CrossChecked" "CCN(CCOC1(CCCCC1)C1C=CC(Cl)=CC=1)CC" "[Cl-]" "InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3" "FFCARBNHUSWRGK-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "1336-36-3" NA NA "Public_CrossChecked" "ClC1C=C(C=C(Cl)C=1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1" "?" "InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H" "ZHLICBPIXDOFFG-UHFFFAOYSA-N" FALSE TRUE 4250 3 5 "13360-45-7" "DTXSID6040290" "Chlorbromuron" "EPA_DSSTox" "CON(C)C(=O)NC1C=CC(Br)=C(Cl)C=1" "?" "InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" "NLYNUTMZTCLNOO-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "13360-57-1" "DTXSID6065420" "Sulfamoyl chloride, dimethyl-" "EPA_DSSTox" "CN(C)S(=O)(=O)Cl" "?" "InChI=1S/C2H6ClNO2S/c1-4(2)7(3,5)6/h1-2H3" "JFCHSQDLLFJHOA-UHFFFAOYSA-N" FALSE FALSE 1215 3 4 "13360-63-9" "DTXSID6025276" "N-Ethyl-N-butylamine" "EPA_DSSTox" "CCCCNCC" "?" "InChI=1S/C6H15N/c1-3-5-6-7-4-2/h7H,3-6H2,1-2H3" "QHCCDDQKNUYGNC-UHFFFAOYSA-N" FALSE FALSE 310 2 4 "13360-64-0" "DTXSID6065422" "Pyrazine, 2-ethyl-5-methyl-" "EPA_DSSTox" "CC1C=NC(CC)=CN=1" "?" "InChI=1S/C7H10N2/c1-3-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3" "OXCKCFJIKRGXMM-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "13361-32-5" "DTXSID1065425" "Acetic acid, cyano-, 2-propenyl ester" "EPA_DSSTox" "C=CCOC(=O)CC#N" "?" "InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2" "WXKCRCGKCOKJEF-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "13361-34-7" "DTXSID9044378" "2-Ethylhexyl cyanoacetate" "EPA_DSSTox" "CCCCC(COC(=O)CC#N)CC" "?" "InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3" "ZNYBQVBNSXLZNI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1338-23-4" "DTXSID1024671" "2-Butanone peroxide" "EPA_DSSTox" "CC(CC)(OOC(C)(CC)OO)OO" "?" "InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3" "WFUGQJXVXHBTEM-UHFFFAOYSA-N" FALSE FALSE 484 2 4 "1338-32-5" NA NA "Public_CrossChecked" "OC(=O)C1C=CC=CC=1Cl" "C[NH2+]C" "InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)" "IKCLCGXPQILATA-UHFFFAOYSA-N" FALSE FALSE 1140 3 4 "1338-41-6" "DTXSID1027396" "Sorbitan, monooctadecanoate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O" "?" "InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3" "HVUMOYIDDBPOLL-UHFFFAOYSA-N" FALSE TRUE 31000 4 5 "133855-98-8" "DTXSID1040372" "Epoxiconazole" "EPA_DSSTox" "FC1C=CC(=CC=1)C1(CN2C=NC=N2)OC1C1C=CC=CC=1Cl" "?" "InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2" "ZMYFCFLJBGAQRS-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "133908-64-2" NA NA "Public_CrossChecked" "COC(=O)C1C(C(C(=O)OC2COC3C(O)COC23)=C(C)N=C1C)C1=CC(=CC=C1)[N+]([O-])=O" "?" "InChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-5-4-6-13(7-12)24(28)29)17(11(2)23-10)22(27)33-15-9-32-19-14(25)8-31-20(15)19/h4-7,14-16,18-20,25H,8-9H2,1-3H3" "MSJUVOJLGGRLHL-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1339119-15-1" "DTXSID60889292" "4,7-Methano-1H-indene-5-acetaldehyde, octahydro-" "EPA_DSSTox" "O=CCC1CC2CC1C1CCCC21" "?" "InChI=1S/C12H18O/c13-5-4-8-6-9-7-12(8)11-3-1-2-10(9)11/h5,8-12H,1-4,6-7H2" "BFTAXJRKNXWMMX-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "134-20-3" "DTXSID6025567" "Methyl 2-aminobenzoate" "EPA_DSSTox" "COC(=O)C1C=CC=CC=1N" "?" "InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3" "VAMXMNNIEUEQDV-UHFFFAOYSA-N" FALSE TRUE 2910 3 5 "134-32-7" "DTXSID7020920" "1-Naphthylamine" "EPA_DSSTox" "NC1=CC=CC2=CC=CC=C21" "?" "InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" "RUFPHBVGCFYCNW-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "134-36-1" "DTXSID9022994" "Erythromycin propionate" "EPA_DSSTox" "COC1(C)CC(OC(C)C1O)OC1C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC2OC(C)CC(C2OC(=O)CC)N(C)C)C1C" "?" "InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3" "TYQXKHPOXXXCTP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "134-37-2" "DTXSID50158449" "Amphenidone" "EPA_DSSTox" "NC1C=C(C=CC=1)N1C=CC=CC1=O" "?" "InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2" "ZVSGUZQJNXHNIL-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "134-49-6" "DTXSID5023455" "Phenmetrazine" "EPA_DSSTox" "CC1NCCOC1C1C=CC=CC=1" "?" "InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3" "OOBHFESNSZDWIU-UHFFFAOYSA-N" FALSE FALSE 370 2 4 "134-62-3" "DTXSID2021995" "DEET" "EPA_DSSTox" "CC1C=CC=C(C=1)C(=O)N(CC)CC" "?" "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3" "MMOXZBCLCQITDF-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "134-80-5" "DTXSID4047838" "Diethylpropion hydrochloride" "EPA_DSSTox" "CC(C(=O)C1C=CC=CC=1)N(CC)CC" "Cl" "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3" "XXEPPPIWZFICOJ-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "134-97-4" "DTXSID7059644" "1,3,5-Triazin-2(1H)-one, 5-ethyltetrahydro-1,3-bis(hydroxymethyl)-" "EPA_DSSTox" "CCN1CN(CO)C(=O)N(C1)CO" "?" "InChI=1S/C7H15N3O3/c1-2-8-3-9(5-11)7(13)10(4-8)6-12/h11-12H,2-6H2,1H3" "PTNSEMBHJXYTES-UHFFFAOYSA-N" FALSE TRUE 8220 4 5 "13402-08-9" "DTXSID8048789" "Acetylpheneturide" "EPA_DSSTox" "CC(=O)NC(=O)NC(=O)C(CC)C1C=CC=CC=1" "?" "InChI=1S/C13H16N2O3/c1-3-11(10-7-5-4-6-8-10)12(17)15-13(18)14-9(2)16/h4-8,11H,3H2,1-2H3,(H2,14,15,16,17,18)" "GBPZSCQLDXUGNO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13412-64-1" "DTXSID2049002" "Dicloxacillin sodium salt monohydrate" "EPA_DSSTox" "CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1C(Cl)=CC=CC=1Cl" "[Na+].O" "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)" "YFAGHNZHGGCZAX-UHFFFAOYSA-N" FALSE TRUE 3579 3 5 "134169-75-8" "DTXSID80158578" "Servier-12968" "EPA_DSSTox" "CC1NC(COCCOCCN)=C(C(C=1C(=O)OC)C1C=CC=C(Cl)C=1Cl)C(=O)OCC" "O[C@H]([C@@H](O)C(O)=O)C(O)=O" "InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3" "VLTBMBOHGZAWIT-UHFFFAOYSA-N" FALSE FALSE 136 2 3 "13423-60-4" "DTXSID70158603" "1H-1,2,4-Triazole, 1-phenyl-" "EPA_DSSTox" "C1=NN(C=N1)C1C=CC=CC=1" "?" "InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H" "CGRLXLHYYDSTKR-UHFFFAOYSA-N" FALSE FALSE 674 3 4 "134308-13-7" "DTXSID3023685" "Tolcapone" "EPA_DSSTox" "CC1=CC=C(C=C1)C(=O)C1C=C(C(O)=C(O)C=1)[N+]([O-])=O" "?" "InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3" "MIQPIUSUKVNLNT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13443-29-3" NA NA "Public_CrossChecked" "O=C(OCC1CO1)C1C=CC=CC=1" "?" "InChI=1S/C10H10O3/c11-10(13-7-9-6-12-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2" "XRQKARZTFMEBBY-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "134528-32-8" NA NA "Public_CrossChecked" "OCC1OC(C(O)C1O)[n]1cc(C=CBr)c(=O)[nH]c1=O" "?" "InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)" "GCQYYIHYQMVWLT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "134605-64-4" "DTXSID9034365" "Butafenacil" "EPA_DSSTox" "CC(C)(OC(=O)C1C=C(C=CC=1Cl)N1C(=O)C=C(N(C)C1=O)C(F)(F)F)C(=O)OCC=C" "?" "InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3" "JEDYYFXHPAIBGR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "134652-60-1" "DTXSID30620558" "Tri(propan-2-yl)silyl 2-methylprop-2-enoate" "EPA_DSSTox" "CC(=C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C" "?" "InChI=1S/C13H26O2Si/c1-9(2)13(14)15-16(10(3)4,11(5)6)12(7)8/h10-12H,1H2,2-8H3" "KNNOZYMZRGTZQM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13466-78-9" "DTXSID4047462" "3-Carene" "EPA_DSSTox" "CC1CC2C(CC=1)C2(C)C" "?" "InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" "BQOFWKZOCNGFEC-UHFFFAOYSA-N" FALSE TRUE 4800 3 5 "134701-20-5" "DTXSID2051685" "2-(Hexadecan-2-yl)-4,6-dimethylphenol" "EPA_DSSTox" "CCCCCCCCCCCCCCC(C)C1=CC(C)=CC(C)=C1O" "?" "InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3" "TVWGHFVGFWIHFN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13472-08-7" "DTXSID8027747" "2,2'-Azobis(2-methylbutanenitrile)" "EPA_DSSTox" "CC(CC)(C#N)N=NC(C)(CC)C#N" "?" "InChI=1S/C10H16N4/c1-5-9(3,7-11)13-14-10(4,6-2)8-12/h5-6H2,1-4H3" "AVTLBBWTUPQRAY-UHFFFAOYSA-N" FALSE FALSE 333 2 4 "13473-38-6" "DTXSID9048481" "Pipenzolate" "EPA_DSSTox" "CC[N+]1(C)CC(CCC1)OC(=O)C(O)(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1" "WPUKUEMZZRVAKZ-UHFFFAOYSA-N" FALSE FALSE 850 3 4 "13475-82-6" "DTXSID0042034" "2,2,4,6,6-Pentamethylheptane" "EPA_DSSTox" "CC(CC(C)(C)C)CC(C)(C)C" "?" "InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3" "VKPSKYDESGTTFR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13481-63-5" "DTXSID70158961" "1H-Tetrazole, 5-(o-(alpha,alpha,alpha-trifluoro-m-toluidino)phenyl)-" "EPA_DSSTox" "FC(F)(F)C1=CC(=CC=C1)NC1C=CC=CC=1C1N=NNN=1" "?" "InChI=1S/C14H10F3N5/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13-19-21-22-20-13/h1-8,18H,(H,19,20,21,22)" "JPEXITLSZOMSFC-UHFFFAOYSA-N" FALSE FALSE 455 2 4 "134880-74-3" "DTXSID70159019" "Benzamide, 3,5-bis(trifluoromethyl)-, N-(5-chloro-4-(trifluoromethyl)-2-thiazolyl)-" "EPA_DSSTox" "O=C(NC1=NC(=C(Cl)S1)C(F)(F)F)C1C=C(C=C(C=1)C(F)(F)F)C(F)(F)F" "?" "InChI=1S/C13H4ClF9N2OS/c14-8-7(13(21,22)23)24-10(27-8)25-9(26)4-1-5(11(15,16)17)3-6(2-4)12(18,19)20/h1-3H,(H,24,25,26)" "ISHSAVCUWFOHQK-UHFFFAOYSA-N" FALSE FALSE 69 2 3 "135-02-4" "DTXSID1051690" "2-Methoxybenzaldehyde" "EPA_DSSTox" "COC1C=CC=CC=1C=O" "?" "InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3" "PKZJLOCLABXVMC-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "135-07-9" "DTXSID6023313" "Methyclothiazide" "EPA_DSSTox" "CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O" "?" "InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)" "CESYKOGBSMNBPD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "135-19-3" "DTXSID5027061" "2-Naphthalenol" "EPA_DSSTox" "OC1=CC2=CC=CC=C2C=C1" "?" "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" "JWAZRIHNYRIHIV-UHFFFAOYSA-N" FALSE FALSE 1960 3 4 "135-20-6" "DTXSID1020352" "Cupferron" "EPA_DSSTox" "ON(N=O)C1C=CC=CC=1" "[NH4+]" "InChI=1S/C6H6N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,10H" "DAHPIMYBWVSMKQ-UHFFFAOYSA-N" FALSE FALSE 199 2 3 "135-57-9" "DTXSID7041629" "2,2'-Dibenzoylaminodiphenyl disulfide" "EPA_DSSTox" "O=C(NC1C=CC=CC=1SSC1=CC=CC=C1NC(=O)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)" "ZHMIOPLMFZVSHY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "135-62-6" "DTXSID6038877" "3-Hydroxy-2-naphthoic o-anisidide" "EPA_DSSTox" "COC1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2C=C1O" "?" "InChI=1S/C18H15NO3/c1-22-17-9-5-4-8-15(17)19-18(21)14-10-12-6-2-3-7-13(12)11-16(14)20/h2-11,20H,1H3,(H,19,21)" "AQYMRQUYPFCXDM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "135-63-7" "DTXSID1059654" "2-Naphthalenecarboxamide, N-(5-chloro-2-methylphenyl)-3-hydroxy-" "EPA_DSSTox" "CC1C=CC(Cl)=CC=1NC(=O)C1=CC2C=CC=CC=2C=C1O" "?" "InChI=1S/C18H14ClNO2/c1-11-6-7-14(19)10-16(11)20-18(22)15-8-12-4-2-3-5-13(12)9-17(15)21/h2-10,21H,1H3,(H,20,22)" "XZOACPDZZYNJER-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "135-88-6" "DTXSID4021131" "N-Phenyl-2-naphthylamine" "EPA_DSSTox" "C1=C(C=CC2C=CC=CC=21)NC1C=CC=CC=1" "?" "InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H" "KEQFTVQCIQJIQW-UHFFFAOYSA-N" FALSE TRUE 8730 4 5 "13508-53-7" "DTXSID0065515" "Silane, (chloromethyl)ethoxydimethyl-" "EPA_DSSTox" "CCO[Si](C)(C)CCl" "?" "InChI=1S/C5H13ClOSi/c1-4-7-8(2,3)5-6/h4-5H2,1-3H3" "IGMQAYXTTRYCPZ-UHFFFAOYSA-N" FALSE FALSE 1550 3 4 "13515-40-7" "DTXSID6051691" "C.I. Pigment Yellow 73" "EPA_DSSTox" "CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1=CC=CC=C1OC" "?" "InChI=1S/C17H15ClN4O5/c1-10(23)16(17(24)19-13-5-3-4-6-15(13)27-2)21-20-12-8-7-11(18)9-14(12)22(25)26/h3-9,16H,1-2H3,(H,19,24)" "QPHCXDDGQQLPIM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "135158-54-2" "DTXSID1032519" "Acibenzolar-S-methyl" "EPA_DSSTox" "CSC(=O)C1=CC=CC2N=NSC1=2" "?" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "UELITFHSCLAHKR-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "13516-27-3" "DTXSID7042015" "Guanidine, N,N'''-(iminodi-8,1-octanediyl)bis-" "EPA_DSSTox" "[H]/N=C(\N)/NCCCCCCCCNCCCCCCCCN/C(/N)=N/[H]" "?" "InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)" "RONFGUROBZGJKP-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "13539-59-8" "DTXSID6045408" "Azapropazone" "EPA_DSSTox" "CN(C)C1=NC2=CC=C(C)C=C2N2C(=O)C(CCC)C(=O)N21" "?" "InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3" "MPHPHYZQRGLTBO-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "13547-70-1" "DTXSID8027749" "1-Chloro-3,3-dimethyl-butan-2-one" "EPA_DSSTox" "CC(C)(C)C(=O)CCl" "?" "InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3" "ULSAJQMHTGKPIY-UHFFFAOYSA-N" FALSE FALSE 550 3 4 "13551-87-6" NA NA "Public_CrossChecked" "COCC(O)CN1C=CN=C1[N+]([O-])=O" "?" "InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3" "OBBCSXFCDPPXOL-UHFFFAOYSA-N" FALSE TRUE 2131 3 5 "13551-92-3" "DTXSID50875669" "3-(2-NITROIMIDAZOL-1-YL)-1,2-PROPANEDIOL" "EPA_DSSTox" "[O-][N+](=O)C1=NC=CN1CC(O)CO" "?" "InChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2" "NUGLIYXAARVRPQ-UHFFFAOYSA-N" FALSE TRUE 5076 4 5 "13560-89-9" "DTXSID7027750" "1,4:7,10-Dimethanodibenzo[a,e]cyclooctene, 1,2,3,4,7,8,9,10,13,13,14,14-dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C(Cl)=C2Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl" "?" "InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2" "UGQQAJOWXNCOPY-UHFFFAOYSA-N" FALSE TRUE 25000 4 5 "1356964-77-6" "DTXSID40889295" "9-Decenamide, N,N-dimethyl-" "EPA_DSSTox" "CN(C)C(=O)CCCCCCCC=C" "?" "InChI=1S/C12H23NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4H,1,5-11H2,2-3H3" "TZTFSSQVWNZQQA-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "13577-46-3" "DTXSID70159514" "1,8-Naphthalenedicarboxylic acid, 4-chloro-" "EPA_DSSTox" "OC(=O)C1=CC=CC2C(Cl)=CC=C(C=21)C(O)=O" "?" "InChI=1S/C12H7ClO4/c13-9-5-4-8(12(16)17)10-6(9)2-1-3-7(10)11(14)15/h1-5H,(H,14,15)(H,16,17)" "OESMXMMJMGTCAJ-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "135810-26-3" NA NA "Public_CrossChecked" "N#CN=c1cccc[n]1CC1C=CC=CC=1Cl" "?" "InChI=1S/C13H10ClN3/c14-12-6-2-1-5-11(12)9-17-8-4-3-7-13(17)16-10-15/h1-8H,9H2" "HPUGHEMIKXEBDN-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "135838-07-2" NA NA "Public_CrossChecked" "N#CN=c1cccc[n]1CC1C=CC(Cl)=CC=1" "?" "InChI=1S/C13H10ClN3/c14-12-6-4-11(5-7-12)9-17-8-2-1-3-13(17)16-10-15/h1-8H,9H2" "XJCDFOUSUSEHOK-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "13589-15-6" "DTXSID60159588" "Carbamic acid, (2-chloroethyl)nitroso-, methyl ester" "EPA_DSSTox" "COC(=O)N(CCCl)N=O" "?" "InChI=1S/C4H7ClN2O3/c1-10-4(8)7(6-9)3-2-5/h2-3H2,1H3" "ZIVWROYTZSSKDC-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "13593-03-8" "DTXSID7024291" "Quinalphos" "EPA_DSSTox" "CCOP(=S)(OC1=CN=C2C=CC=CC2=N1)OCC" "?" "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3" "JYQUHIFYBATCCY-UHFFFAOYSA-N" TRUE FALSE 26 1 2 "135991-95-6" NA NA "Public_CrossChecked" "C1CCC2NCCN3C2=C1C1=CC(=CC=C31)C1CCCCC1" "?" "InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2" "AUXCHYJDVJZEPG-UHFFFAOYSA-N" FALSE TRUE 3072 3 5 "136-25-4" "DTXSID3037543" "Erbon" "EPA_DSSTox" "CC(Cl)(Cl)C(=O)OCCOC1=CC(Cl)=C(Cl)C=C1Cl" "?" "InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3" "KMHZPJNVPCAUMN-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "136-32-3" "DTXSID7041336" "2,4,5-Trichlorophenol sodium salt" "EPA_DSSTox" "OC1=CC(Cl)=C(Cl)C=C1Cl" "[Na+]" "InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "LHJGJYXLEPZJPM-UHFFFAOYSA-N" FALSE FALSE 1620 3 4 "136-36-7" "DTXSID1038878" "Resorcinol monobenzoate" "EPA_DSSTox" "OC1=CC(=CC=C1)OC(=O)C1C=CC=CC=1" "?" "InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H" "GDESWOTWNNGOMW-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "136-40-3" "DTXSID1021118" "Phenazopyridine hydrochloride" "EPA_DSSTox" "NC1N=C(N)C=CC=1N=NC1C=CC=CC=1" "Cl" "InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)" "QPFYXYFORQJZEC-UHFFFAOYSA-N" FALSE FALSE 472 2 4 "136-45-8" "DTXSID8032544" "Dipropyl 2,5-pyridinedicarboxylate" "EPA_DSSTox" "CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC" "?" "InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3" "IITCWRFYJWUUPC-UHFFFAOYSA-N" FALSE TRUE 5230 4 5 "136-60-7" "DTXSID8040694" "Butyl benzoate" "EPA_DSSTox" "CCCCOC(=O)C1C=CC=CC=1" "?" "InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" "XSIFPSYPOVKYCO-UHFFFAOYSA-N" FALSE FALSE 735 3 4 "136-69-6" NA NA "Public_CrossChecked" "CC(CC1=CC2OCOC=2C=C1)NCC(O)C1C=CC(O)=C(O)C=1" "Cl" "InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3" "LUMAEVHDZXIGEP-UHFFFAOYSA-N" FALSE FALSE 865 3 4 "136-77-6" "DTXSID1020699" "4-Hexylresorcinol" "EPA_DSSTox" "CCCCCCC1C=CC(O)=CC=1O" "?" "InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3" "WFJIVOKAWHGMBH-UHFFFAOYSA-N" FALSE FALSE 550 3 4 "136-80-1" "DTXSID5059664" "Ethanol, 2-[(2-methylphenyl)amino]-" "EPA_DSSTox" "CC1C=CC=CC=1NCCO" "?" "InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3" "DHZZPKMVVSTYLF-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "136-81-2" "DTXSID0059665" "Phenol, 2-pentyl-" "EPA_DSSTox" "CCCCCC1C=CC=CC=1O" "?" "InChI=1S/C11H16O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h5-6,8-9,12H,2-4,7H2,1H3" "MEEKGULDSDXFCN-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "136087-85-9" "DTXSID4046654" "Fidarestat" "EPA_DSSTox" "NC(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1" "?" "InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)" "WAAPEIZFCHNLKK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13609-67-1" "DTXSID4045896" "Hydrocortisone 17-butyrate" "EPA_DSSTox" "CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CO" "?" "InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3" "BMCQMVFGOVHVNG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13613-99-5" "DTXSID50159673" "Carbamic acid, (4-(((methylamino)carbonyl)oxy)-2-(1-methylethyl)phenyl)-, methyl ester (9CI)" "EPA_DSSTox" "COC(=O)NC1C=CC(=CC=1C(C)C)OC(=O)NC" "?" "InChI=1S/C13H18N2O4/c1-8(2)10-7-9(19-12(16)14-3)5-6-11(10)15-13(17)18-4/h5-8H,1-4H3,(H,14,16)(H,15,17)" "WGJLFLRXAJFNTC-UHFFFAOYSA-N" TRUE FALSE 27 1 2 "13641-96-8" "DTXSID2075184" "2-Propenoic acid, 2-isocyanatoethyl ester" "EPA_DSSTox" "C=CC(=O)OCCN=C=O" "?" "InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2" "DPNXHTDWGGVXID-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "13647-35-3" "DTXSID9023706" "Trilostane" "EPA_DSSTox" "CC12CC(C#N)=C(O)C3OC13CCC1C2CCC2(C)C1CCC2O" "?" "InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3" "KVJXBPDAXMEYOA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13654-09-6" "DTXSID9065572" "1,1'-Biphenyl, 2,2',3,3',4,4',5,5',6,6'-decabromo-" "EPA_DSSTox" "BrC1C(C2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C(Br)C=1Br" "?" "InChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16" "AQPHBYQUCKHJLT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "136572-09-3" NA NA "Public_CrossChecked" "CCC1C2C=C(C=CC=2N=C2c3cc4c(COC(=O)C4(O)CC)c(=O)[n]3CC2=1)OC(=O)N1CCC(CC1)N1CCCCC1" "?" "InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3" "UWKQSNNFCGGAFS-UHFFFAOYSA-N" FALSE FALSE 867 3 4 "136687-74-6" NA NA "Public_CrossChecked" "OC(=O)C1C=CC=CC=1N1C(C(Cl)C1=O)C1C=CC=CC=1" "?" "InChI=1S/C16H12ClNO3/c17-13-14(10-6-2-1-3-7-10)18(15(13)19)12-9-5-4-8-11(12)16(20)21/h1-9,13-14H,(H,20,21)" "CBNAJBCPYRKNIN-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "13674-87-8" "DTXSID9026261" "TDCPP" "EPA_DSSTox" "O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl" "?" "InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2" "ASLWPAWFJZFCKF-UHFFFAOYSA-N" FALSE FALSE 1850 3 4 "13676-54-5" "DTXSID8044381" "Bismaleimide" "EPA_DSSTox" "O=C1C=CC(=O)N1C1C=CC(CC2C=CC(=CC=2)N2C(=O)C=CC2=O)=CC=1" "?" "InChI=1S/C21H14N2O4/c24-18-9-10-19(25)22(18)16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-20(26)11-12-21(23)27/h1-12H,13H2" "XQUPVDVFXZDTLT-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "13676-91-0" "DTXSID9065576" "9,10-Anthracenedione, 1,8-bis(phenylthio)-" "EPA_DSSTox" "O=C1C2=CC=CC(SC3C=CC=CC=3)=C2C(=O)C2C(=CC=CC1=2)SC1C=CC=CC=1" "?" "InChI=1S/C26H16O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H" "CNRPDCKHCGUKDK-UHFFFAOYSA-N" FALSE NA NA 3 NA "13684-56-5" "DTXSID0034518" "Desmedipham" "EPA_DSSTox" "CCOC(=O)NC1C=CC=C(C=1)OC(=O)NC1C=CC=CC=1" "?" "InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)" "WZJZMXBKUWKXTQ-UHFFFAOYSA-N" FALSE TRUE 9600 4 5 "13684-63-4" "DTXSID1024255" "Phenmedipham" "EPA_DSSTox" "CC1C=C(C=CC=1)NC(=O)OC1=CC(=CC=C1)NC(=O)OC" "?" "InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)" "IDOWTHOLJBTAFI-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "13687-28-0" "DTXSID20159988" "Carbamic acid, methyl-, 7-methylbenzo(b)thien-4-yl ester" "EPA_DSSTox" "CC1=CC=C(OC(=O)NC)C2C=CSC1=2" "?" "InChI=1S/C11H11NO2S/c1-7-3-4-9(14-11(13)12-2)8-5-6-15-10(7)8/h3-6H,1-2H3,(H,12,13)" "DQGSHBBIHDXYSZ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "137-03-1" "DTXSID8044547" "2-Heptylcyclopentanone" "EPA_DSSTox" "CCCCCCCC1CCCC1=O" "?" "InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3" "PJXHBTZLHITWFX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "137-05-3" "DTXSID4025589" "Methyl 2-cyanoacrylate" "EPA_DSSTox" "COC(=O)C(=C)C#N" "?" "InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3" "MWCLLHOVUTZFKS-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "137-09-7" "DTXSID9020401" "2,4-Diaminophenol dihydrochloride" "EPA_DSSTox" "NC1=CC(N)=C(O)C=C1" "Cl.Cl" "InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2" "XIWMTQIUUWJNRP-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "137-17-7" "DTXSID9021398" "2,4,5-Trimethylaniline" "EPA_DSSTox" "CC1C=C(C)C(C)=CC=1N" "?" "InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3" "BMIPMKQAAJKBKP-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "137-20-2" "DTXSID5027067" "Sodium N-methyl-N-oleoyltaurate" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(O)(=O)=O" "[Na+]" "InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)" "GXJQMKFJQFGQKV-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "137-26-8" "DTXSID5021332" "Thiram" "EPA_DSSTox" "CN(C)C(=S)SSC(=S)N(C)C" "?" "InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3" "KUAZQDVKQLNFPE-UHFFFAOYSA-N" FALSE FALSE 560 3 4 "137-42-8" "DTXSID2029167" "Metam-sodium" "EPA_DSSTox" "CNC(S)=S" "[Na+]" "InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)" "HYVVJDQGXFXBRZ-UHFFFAOYSA-N" FALSE FALSE 615 3 4 "137-58-6" "DTXSID1045166" "Lidocaine" "EPA_DSSTox" "CC1C=CC=C(C)C=1NC(=O)CN(CC)CC" "?" "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)" "NNJVILVZKWQKPM-UHFFFAOYSA-N" FALSE FALSE 317 2 4 "137-66-6" "DTXSID3041611" "Ascorbyl palmitate" "EPA_DSSTox" "CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O" "?" "InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3" "QAQJMLQRFWZOBN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13706-86-0" "DTXSID7049215" "5-Methyl-2,3-hexanedione" "EPA_DSSTox" "CC(=O)C(=O)CC(C)C" "?" "InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3" "PQCLJXVUAWLNSV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13710-19-5" "DTXSID1045409" "Tolfenamic acid" "EPA_DSSTox" "CC1=C(Cl)C=CC=C1NC1C=CC=CC=1C(O)=O" "?" "InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)" "YEZNLOUZAIOMLT-UHFFFAOYSA-N" FALSE FALSE 225 2 3 "13717-04-9" NA NA "Public_CrossChecked" "CCC(=O)N(C(C)CN1CCCCC1)C1C=CC=CN=1" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3" "ZBAFFZBKCMWUHM-UHFFFAOYSA-N" FALSE FALSE 1289 3 4 "137281-39-1" "DTXSID80430861" "4-[2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid" "EPA_DSSTox" "NC1NC2NC=C(CCC3C=CC(=CC=3)C(O)=O)C=2C(=O)N=1" "?" "InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)" "AIZPFZIKHIJCQX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13730-09-1" "DTXSID80160131" "Benzonitrile, 2,5-dimethyl-" "EPA_DSSTox" "CC1=CC(C#N)=C(C)C=C1" "?" "InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3" "OZOQTENKIVKILK-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "13730-98-8" "DTXSID1075010" "Sodium 4-chlorophenoxyacetate" "EPA_DSSTox" "OC(=O)COC1C=CC(Cl)=CC=1" "[Na+]" "InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)" "SODPIMGUZLOIPE-UHFFFAOYSA-N" FALSE TRUE 3735 3 5 "13738-63-1" "DTXSID5041984" "Fluoronitrofen" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)OC1=C(F)C=C(Cl)C=C1Cl" "?" "InChI=1S/C12H6Cl2FNO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H" "MVHWKYHDYCGNQN-UHFFFAOYSA-N" FALSE TRUE 2890 3 5 "13740-38-0" NA NA "Public_CrossChecked" "CC1C=C(Cl)C=CC=1OC(C)C(=O)NC1C=CC=CC=1" "?" "InChI=1S/C16H16ClNO2/c1-11-10-13(17)8-9-15(11)20-12(2)16(19)18-14-6-4-3-5-7-14/h3-10,12H,1-2H3,(H,18,19)" "QPWNBJYOBTUXBH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13749-61-6" "DTXSID50160204" "N-Isopropylmethacrylamide" "EPA_DSSTox" "CC(=C)C(=O)NC(C)C" "?" "InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9)" "YQIGLEFUZMIVHU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13749-94-5" "DTXSID7027754" "Ethanimidothioic acid, N-hydroxy-, methyl ester" "EPA_DSSTox" "CSC(C)N=O" "?" "InChI=1S/C3H7NOS/c1-3(4-5)6-2/h3H,1-2H3" "ZXSFKTYTKYOPDU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "13750-62-4" "DTXSID4065604" "1H-Imidazole, 2-methyl-1-(phenylmethyl)-" "EPA_DSSTox" "CC1=NC=CN1CC1C=CC=CC=1" "?" "InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3" "FBHPRUXJQNWTEW-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "137521-48-3" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1C=C(C)C=CC=1)C(=O)NC" "?" "InChI=1S/C12H15N3O2/c1-8-5-4-6-10(7-8)14-15-11(9(2)16)12(17)13-3/h4-7,11H,1-3H3,(H,13,17)" "CMTKGVYELPLDTB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-49-4" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1C=CC(C)=CC=1)C(=O)NC" "?" "InChI=1S/C12H15N3O2/c1-8-4-6-10(7-5-8)14-15-11(9(2)16)12(17)13-3/h4-7,11H,1-3H3,(H,13,17)" "WMTZWMKFDCHDTG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-50-7" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1C=CC(=CC=1)OC)C(=O)NC" "?" "InChI=1S/C12H15N3O3/c1-8(16)11(12(17)13-2)15-14-9-4-6-10(18-3)7-5-9/h4-7,11H,1-3H3,(H,13,17)" "DDIBBFYXHVWJON-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-52-9" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1C=C(Cl)C=CC=1)C(=O)NC" "?" "InChI=1S/C11H12ClN3O2/c1-7(16)10(11(17)13-2)15-14-9-5-3-4-8(12)6-9/h3-6,10H,1-2H3,(H,13,17)" "QNSHSFVOPAVQFY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-53-0" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1C=CC(Cl)=CC=1)C(=O)NC" "?" "InChI=1S/C11H12ClN3O2/c1-7(16)10(11(17)13-2)15-14-9-5-3-8(12)4-6-9/h3-6,10H,1-2H3,(H,13,17)" "QJKHZLKQXKWLLB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-54-1" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1=CC=CC(Cl)=C1Cl)C(=O)NC" "?" "InChI=1S/C11H11Cl2N3O2/c1-6(17)10(11(18)14-2)16-15-8-5-3-4-7(12)9(8)13/h3-5,10H,1-2H3,(H,14,18)" "IQNMWRLGDSOWEH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-56-3" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC" "?" "InChI=1S/C11H11ClN4O4/c1-6(17)10(11(18)13-2)15-14-8-4-3-7(12)5-9(8)16(19)20/h3-5,10H,1-2H3,(H,13,18)" "CKLDMRGTGIHKKI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-57-4" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1C=CC=CC=1[N+]([O-])=O)C(=O)NC" "?" "InChI=1S/C11H12N4O4/c1-7(16)10(11(17)12-2)14-13-8-5-3-4-6-9(8)15(18)19/h3-6,10H,1-2H3,(H,12,17)" "RLALZDVLNAXLCH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-58-5" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC" "?" "InChI=1S/C11H12N4O4/c1-7(16)10(11(17)12-2)14-13-8-3-5-9(6-4-8)15(18)19/h3-6,10H,1-2H3,(H,12,17)" "FUTOPJMNSVXGFZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-60-9" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1=CC=C(C=C1OC)[N+]([O-])=O)C(=O)NC" "?" "InChI=1S/C12H14N4O5/c1-7(17)11(12(18)13-2)15-14-9-5-4-8(16(19)20)6-10(9)21-3/h4-6,11H,1-3H3,(H,13,18)" "FLGMIUFCWUUUGT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137521-61-0" NA NA "Public_CrossChecked" "CC(=O)C(N=NC1=CC(=CC=C1OC)[N+]([O-])=O)C(=O)NC" "?" "InChI=1S/C12H14N4O5/c1-7(17)11(12(18)13-2)15-14-9-6-8(16(19)20)4-5-10(9)21-3/h4-6,11H,1-3H3,(H,13,18)" "FYSMHYHPVLDRIE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13764-49-3" "DTXSID00160254" "Etorphine hydrochloride" "EPA_DSSTox" "CC(O)(CCC)C1CC23C=CC1(OC)C1OC4=C(O)C=CC5CC2N(C)CCC31C=54" "Cl" "InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3" "CAHCBJPUTCKATP-UHFFFAOYSA-N" FALSE FALSE 72 2 3 "137658-79-8" "DTXSID50888638" "Phenol, 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy]-" "EPA_DSSTox" "CCC(COCC(O)COC1=CC(O)=C(C=C1)C1N=C(N=C(N=1)C1=CC=C(C)C=C1C)C1=CC=C(C)C=C1C)CCCC" "?" "InChI=1S/C36H45N3O4/c1-7-9-10-27(8-2)20-42-21-28(40)22-43-29-13-16-32(33(41)19-29)36-38-34(30-14-11-23(3)17-25(30)5)37-35(39-36)31-15-12-24(4)18-26(31)6/h11-19,27-28,40-41H,7-10,20-22H2,1-6H3" "WYLMGXULBMHUDT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "137863-20-8" "DTXSID70160342" "Valsartan benzyl ester" "EPA_DSSTox" "CC(C)C(C(=O)OCC1C=CC=CC=1)N(CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1)C(=O)CCCC" "?" "InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)" "VXKKFWDUSKMRNO-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "13792-20-6" "DTXSID40160394" "Carbamic acid, methyl-, ester with p-hydroxyhydrocinnamonitrile" "EPA_DSSTox" "CNC(=O)OC1=CC=C(CCC#N)C=C1" "?" "InChI=1S/C11H12N2O2/c1-13-11(14)15-10-6-4-9(5-7-10)3-2-8-12/h4-7H,2-3H2,1H3,(H,13,14)" "NEBGLASHEJDBJB-UHFFFAOYSA-N" FALSE FALSE 620 3 4 "13792-21-7" "DTXSID00160395" "Carbamic acid, methyl-, 1,4-benzodioxan-5-yl ester" "EPA_DSSTox" "CNC(=O)OC1=CC=CC2OCCOC=21" "?" "InChI=1S/C10H11NO4/c1-11-10(12)15-8-4-2-3-7-9(8)14-6-5-13-7/h2-4H,5-6H2,1H3,(H,11,12)" "XOVFOHFSGVFTPY-UHFFFAOYSA-N" FALSE FALSE 126 2 3 "13792-24-0" "DTXSID60160396" "Carbamic acid, methyl-, ester with (p-hydroxyphenyl)acetonitrile" "EPA_DSSTox" "CNC(=O)OC1C=CC(CC#N)=CC=1" "?" "InChI=1S/C10H10N2O2/c1-12-10(13)14-9-4-2-8(3-5-9)6-7-11/h2-5H,6H2,1H3,(H,12,13)" "FNEGSGBSEOKQPB-UHFFFAOYSA-N" FALSE FALSE 511 3 4 "137927-72-1" "DTXSID80160398" "Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, hydrazide" "EPA_DSSTox" "CC1C=CC(=CC=1)OC1=CC(=NC=N1)SCC(=O)NN" "?" "InChI=1S/C13H14N4O2S/c1-9-2-4-10(5-3-9)19-12-6-13(16-8-15-12)20-7-11(18)17-14/h2-6,8H,7,14H2,1H3,(H,17,18)" "SUNRHUDZKNDCJJ-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "137927-75-4" "DTXSID50160401" "Acetic acid, ((6-(4-chlorophenoxy)-4-pyrimidinyl)thio)-, hydrazide" "EPA_DSSTox" "NNC(=O)CSC1=CC(=NC=N1)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C12H11ClN4O2S/c13-8-1-3-9(4-2-8)19-11-5-12(16-7-15-11)20-6-10(18)17-14/h1-5,7H,6,14H2,(H,17,18)" "WRMHKXIWDZVDJX-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "137927-76-5" "DTXSID10160402" "Acetic acid, ((6-(4-methylphenoxy)-4-pyrimidinyl)thio)-, (1-methylethylidene)hydrazide" "EPA_DSSTox" "CC(C)=NNC(=O)CSC1C=C(N=CN=1)OC1C=CC(C)=CC=1" "?" "InChI=1S/C16H18N4O2S/c1-11(2)19-20-14(21)9-23-16-8-15(17-10-18-16)22-13-6-4-12(3)5-7-13/h4-8,10H,9H2,1-3H3,(H,20,21)" "WGLBGCUPVKRJDW-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "137927-77-6" "DTXSID70160403" "Acetic acid, ((6-phenoxy-4-pyrimidinyl)thio)-, (1-methylethylidene)hydrazide" "EPA_DSSTox" "CC(C)=NNC(=O)CSC1C=C(N=CN=1)OC1C=CC=CC=1" "?" "InChI=1S/C15H16N4O2S/c1-11(2)18-19-13(20)9-22-15-8-14(16-10-17-15)21-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,19,20)" "QTPCYIARPDKHQU-UHFFFAOYSA-N" FALSE FALSE 1075 3 4 "137927-78-7" "DTXSID30160404" "Acetic acid, ((6-(4-fluorophenoxy)-4-pyrimidinyl)thio)-, (1-methylethylidene)hydrazide" "EPA_DSSTox" "CC(C)=NNC(=O)CSC1C=C(N=CN=1)OC1C=CC(F)=CC=1" "?" "InChI=1S/C15H15FN4O2S/c1-10(2)19-20-13(21)8-23-15-7-14(17-9-18-15)22-12-5-3-11(16)4-6-12/h3-7,9H,8H2,1-2H3,(H,20,21)" "IJDPVAIJEKZOCY-UHFFFAOYSA-N" FALSE FALSE 380 2 4 "138-22-7" "DTXSID7042196" "Butyl lactate" "EPA_DSSTox" "CCCCOC(=O)C(C)O" "?" "InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3" "MRABAEUHTLLEML-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "138-59-0" "DTXSID4032039" "Shikimic acid" "EPA_DSSTox" "OC(=O)C1CC(O)C(O)C(O)C=1" "?" "InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)" "JXOHGGNKMLTUBP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "138-86-3" "DTXSID2029612" "Limonene" "EPA_DSSTox" "CC1CCC(CC=1)C(C)=C" "?" "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" "XMGQYMWWDOXHJM-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "13808-36-1" "DTXSID70160463" "Propanamide, N-(5-chloro-2-thiazolyl)- (9CI)" "EPA_DSSTox" "CCC(=O)NC1=NC=C(Cl)S1" "?" "InChI=1S/C6H7ClN2OS/c1-2-5(10)9-6-8-3-4(7)11-6/h3H,2H2,1H3,(H,8,9,10)" "XMEIPRIOGBNKAJ-UHFFFAOYSA-N" FALSE FALSE 316 2 4 "138113-08-3" "DTXSID90460472" "7-Methoxy-1-naphthylacetonitrile" "EPA_DSSTox" "COC1C=C2C(CC#N)=CC=CC2=CC=1" "?" "InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3" "PYJMGUQHJINLLD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "138117-50-7" "DTXSID00160496" "Leteprinim" "EPA_DSSTox" "OC(=O)C1=CC=C(C=C1)NC(=O)CCN1C=NC2=C1NC=NC2=O" "?" "InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)" "JMPOIZCOJJMTHI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13816-33-6" "DTXSID6047440" "4-Isopropylbenzonitrile" "EPA_DSSTox" "CC(C)C1C=CC(=CC=1)C#N" "?" "InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3" "YFDJCWXBKWRDPW-UHFFFAOYSA-N" FALSE TRUE 3900 3 5 "13826-35-2" "DTXSID7027756" "3-Phenoxybenzenemethanol" "EPA_DSSTox" "OCC1C=C(C=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2" "KGANAERDZBAECK-UHFFFAOYSA-N" FALSE FALSE 1496 3 4 "13838-02-3" NA NA "Public_CrossChecked" "CC(=O)OC(C1C=CC=CC=1)C(=O)NC(N)=O" "?" "InChI=1S/C11H12N2O4/c1-7(14)17-9(10(15)13-11(12)16)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,12,13,15,16)" "MDVVMENOOOZBJG-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "13838-16-9" "DTXSID1020562" "Enflurane" "EPA_DSSTox" "FC(F)OC(F)(F)C(F)Cl" "?" "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" "JPGQOUSTVILISH-UHFFFAOYSA-N" FALSE TRUE 5450 4 5 "138401-24-8" "DTXSID20431716" "4'-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl][1,1'-biphenyl]-2-carbonitrile" "EPA_DSSTox" "CCCCC1=NC2(CCCC2)C(=O)N1CC1C=CC(=CC=1)C1=CC=CC=C1C#N" "?" "InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3" "KWEQEHOPDHARIA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13860-69-0" "DTXSID70160726" "N-Nitroso-N-methylbiuret" "EPA_DSSTox" "CN(N=O)C(=O)NC(N)=O" "?" "InChI=1S/C3H6N4O3/c1-7(6-10)3(9)5-2(4)8/h1H3,(H3,4,5,8,9)" "YBODEWRZWWTHPL-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "13863-31-5" "DTXSID2027757" "Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxyethyl)methylamino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt" "EPA_DSSTox" "CN(CCO)C1=NC(NC2C=C(C(C=CC3C=CC(=CC=3S(O)(=O)=O)NC3N=C(N=C(NC4C=CC=CC=4)N=3)N(C)CCO)=CC=2)S(O)(=O)=O)=NC(NC2C=CC=CC=2)=N1" "[Na+].[Na+]" "InChI=1S/C38H40N12O8S2/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48)" "WNUUEQSIAHJIGU-UHFFFAOYSA-N" FALSE TRUE 6887 4 5 "13877-99-1" "DTXSID80160777" "Minepentate" "EPA_DSSTox" "CN(C)CCOCCOC(=O)C1(CCCC1)C1C=CC=CC=1" "?" "InChI=1S/C18H27NO3/c1-19(2)12-13-21-14-15-22-17(20)18(10-6-7-11-18)16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3" "XZUULFZXNSIACY-UHFFFAOYSA-N" FALSE FALSE 1270 3 4 "138786-67-1" "DTXSID7044215" "Pantoprazole sodium" "EPA_DSSTox" "COC1C(CS(=O)C2NC3C=C(C=CC=3N=2)OC(F)F)=NC=CC=1OC" "[Na+]" "InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)" "IQPSEEYGBUAQFF-UHFFFAOYSA-N" FALSE FALSE 747 3 4 "13884-43-0" "DTXSID20160812" "Methacrylic acid, nitrilotriethylene ester" "EPA_DSSTox" "CC(=C)C(=O)OCCN(CCOC(=O)C(C)=C)CCOC(=O)C(C)=C" "?" "InChI=1S/C18H27NO6/c1-13(2)16(20)23-10-7-19(8-11-24-17(21)14(3)4)9-12-25-18(22)15(5)6/h1,3,5,7-12H2,2,4,6H3" "VREQORRYSHBFFY-UHFFFAOYSA-N" FALSE TRUE 11163 4 5 "13887-56-4" NA NA "Public_CrossChecked" "OC(COC(=O)N1CCOCC1)C1COC2C=CC=CC=2O1" "?" "InChI=1S/C15H19NO6/c17-11(9-21-15(18)16-5-7-19-8-6-16)14-10-20-12-3-1-2-4-13(12)22-14/h1-4,11,14,17H,5-10H2" "BXAMNJMZOGPUMG-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "13887-57-5" NA NA "Public_CrossChecked" "CC(C)CNC(=O)OCC(O)C1COC2C=CC=CC=2O1" "?" "InChI=1S/C15H21NO5/c1-10(2)7-16-15(18)20-8-11(17)14-9-19-12-5-3-4-6-13(12)21-14/h3-6,10-11,14,17H,7-9H2,1-2H3,(H,16,18)" "LMWSHNLEYBZEOC-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "13887-58-6" NA NA "Public_CrossChecked" "CCCCNC(=O)OCC(O)C1COC2C=CC=CC=2O1" "?" "InChI=1S/C15H21NO5/c1-2-3-8-16-15(18)20-9-11(17)14-10-19-12-6-4-5-7-13(12)21-14/h4-7,11,14,17H,2-3,8-10H2,1H3,(H,16,18)" "OSHJUNVBBOHVAI-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "13887-60-0" NA NA "Public_CrossChecked" "CCCNC(=O)OCC(O)C1COC2C=CC=CC=2O1" "?" "InChI=1S/C14H19NO5/c1-2-7-15-14(17)19-8-10(16)13-9-18-11-5-3-4-6-12(11)20-13/h3-6,10,13,16H,2,7-9H2,1H3,(H,15,17)" "FUTJWOQQAQVKAN-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "13887-61-1" NA NA "Public_CrossChecked" "OC(COC(=O)NC1CC1)C1COC2C=CC=CC=2O1" "?" "InChI=1S/C14H17NO5/c16-10(7-19-14(17)15-9-5-6-9)13-8-18-11-3-1-2-4-12(11)20-13/h1-4,9-10,13,16H,5-8H2,(H,15,17)" "VCFPGQUWJMMYKA-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "13889-92-4" "DTXSID8025963" "S-(Propyl) chlorothioformate" "EPA_DSSTox" "CCCSC(=O)Cl" "?" "InChI=1S/C4H7ClOS/c1-2-3-7-4(5)6/h2-3H2,1H3" "FYOPSYJKEHWOBR-UHFFFAOYSA-N" FALSE FALSE 1129 3 4 "139-05-9" "DTXSID6020355" "Sodium cyclamate" "EPA_DSSTox" "OS(=O)(=O)NC1CCCCC1" "[Na+]" "InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)" "HCAJEUSONLESMK-UHFFFAOYSA-N" FALSE FALSE 1280 3 4 "139-07-1" "DTXSID2040787" "Benzyldimethyldodecylammonium chloride" "EPA_DSSTox" "CCCCCCCCCCCC[N+](C)(C)CC1C=CC=CC=1" "[Cl-]" "InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1" "CYDRXTMLKJDRQH-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "139-08-2" "DTXSID6036384" "Tetradecyldimethylbenzylammonium chloride" "EPA_DSSTox" "CCCCCCCCCCCCCC[N+](C)(C)CC1C=CC=CC=1" "[Cl-]" "InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1" "WNBGYVXHFTYOBY-UHFFFAOYSA-N" FALSE FALSE 280.8 2 3 "139-10-6" NA NA "Public_CrossChecked" "CC(N)CC1C=CC=CC=1" "OP(=O)(O)O" "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" "KWTSXDURSIMDCE-UHFFFAOYSA-N" FALSE FALSE 302 2 4 "139-13-9" "DTXSID6020939" "Nitrilotriacetic acid" "EPA_DSSTox" "OC(=O)CN(CC(O)=O)CC(O)=O" "?" "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)" "MGFYIUFZLHCRTH-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "139-33-3" "DTXSID9027073" "Ethylenediaminetetraacetic acid, disodium salt" "EPA_DSSTox" "OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O" "[Na+].[Na+]" "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" "KCXVZYZYPLLWCC-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "139-40-2" "DTXSID3021196" "Propazine" "EPA_DSSTox" "CC(C)NC1=NC(Cl)=NC(NC(C)C)=N1" "?" "InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)" "WJNRPILHGGKWCK-UHFFFAOYSA-N" FALSE TRUE 3840 3 5 "139-45-7" "DTXSID8051702" "Tripropionin" "EPA_DSSTox" "CCC(=O)OC(COC(=O)CC)COC(=O)CC" "?" "InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3" "YZWRNSARCRTXDS-UHFFFAOYSA-N" FALSE TRUE 6400 4 5 "139-60-6" "DTXSID3051703" "N,N'-Bis(5-methylheptan-3-yl)benzene-1,4-diamine" "EPA_DSSTox" "CC(CC(CC)NC1C=CC(=CC=1)NC(CC(C)CC)CC)CC" "?" "InChI=1S/C22H40N2/c1-7-17(5)15-19(9-3)23-21-11-13-22(14-12-21)24-20(10-4)16-18(6)8-2/h11-14,17-20,23-24H,7-10,15-16H2,1-6H3" "JUHXTONDLXIGGK-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "139-65-1" "DTXSID9021344" "4,4'-Thiodianiline" "EPA_DSSTox" "NC1C=CC(=CC=1)SC1C=CC(N)=CC=1" "?" "InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2" "ICNFHJVPAJKPHW-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "139-70-8" "DTXSID90861804" "Benzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester" "EPA_DSSTox" "CC(C)=CCCC(C)CCOC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3" "CVJBFMVLVJZZMM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "139-87-7" "DTXSID8041955" "Ethyl diethanolamine" "EPA_DSSTox" "CCN(CCO)CCO" "?" "InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3" "AKNUHUCEWALCOI-UHFFFAOYSA-N" FALSE TRUE 4570 3 5 "139-88-8" "DTXSID3041530" "7-Ethyl-2-methyl-4-undecanolsulfate, sodium salt" "EPA_DSSTox" "CC(C)CC(CCC(CCCC)CC)OS(O)(=O)=O" "[Na+]" "InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)" "GROJOWHVXQYQGN-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "139-89-9" "DTXSID9027075" "Glycine, N-[2-[bis(carboxymethyl)amino]ethyl]-N-(2-hydroxyethyl)-, trisodium salt" "EPA_DSSTox" "OCCN(CC(O)=O)CCN(CC(O)=O)CC(O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)" "URDCARMUOSMFFI-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "139-94-6" "DTXSID1020936" "Nithiazide" "EPA_DSSTox" "CCNC(=O)NC1=NC=C(S1)[N+]([O-])=O" "?" "InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)" "FQSUTLQHSDLLAN-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "139001-49-3" "DTXSID5057969" "Profoxydim" "EPA_DSSTox" "CC(CON=C(CCC)C1C(=O)CC(CC=1O)C1CSCCC1)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3" "KRQUFUKTQHISJB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "13909-13-2" "DTXSID50876116" "3(2-NORBORNYL)-1-(2CLET)-1-NO UREA" "EPA_DSSTox" "O/C(=N\C1CC2CCC1C2)/N(CCCl)N=O" "?" "InChI=1S/C10H16ClN3O2/c11-3-4-14(13-16)10(15)12-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,15)" "VGFFLHYAQABHTR-UHFFFAOYSA-N" FALSE FALSE 83 2 3 "13915-60-1" "DTXSID40160935" "Benzoic acid, p-chlorothio-, O-ethyl ester" "EPA_DSSTox" "CCOC(=S)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C9H9ClOS/c1-2-11-9(12)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3" "ZSRGLQQAHXRPJC-UHFFFAOYSA-N" FALSE FALSE 995 3 4 "139189-30-3" NA NA "Public_CrossChecked" "CC1C=CC=C(C)C=1OP(=O)(OC1C=C(C=CC=1)OP(=O)(OC1C(C)=CC=CC=1C)OC1C(C)=CC=CC=1C)OC1C(C)=CC=CC=1C" "?" "InChI=1S/C38H40O8P2/c1-25-14-9-15-26(2)35(25)43-47(39,44-36-27(3)16-10-17-28(36)4)41-33-22-13-23-34(24-33)42-48(40,45-37-29(5)18-11-19-30(37)6)46-38-31(7)20-12-21-32(38)8/h9-24H,1-8H3" "YOLFSLXHLNWPKG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1392325-86-8" "DTXSID50889165" "5H-Cyclopenta[h]quinazoline, 6,6a,7,8,9,9a-hexahydro-7,7,8,9,9-pentamethyl-" "EPA_DSSTox" "CC1C(C)(C)C2C(CCC3=CN=CN=C32)C1(C)C" "?" "InChI=1S/C16H24N2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h8-10,12-13H,6-7H2,1-5H3" "QKABJOXIAJBLQX-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "13925-07-0" "DTXSID7065679" "Pyrazine, 2-ethyl-3,5-dimethyl-" "EPA_DSSTox" "CCC1N=CC(C)=NC=1C" "?" "InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3" "JZBCTZLGKSYRSF-UHFFFAOYSA-N" FALSE FALSE 456 2 4 "13930-31-9" "DTXSID80161002" "Oxethazaine hydrochloride" "EPA_DSSTox" "CC(C)(CC1C=CC=CC=1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1C=CC=CC=1" "Cl" "InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3" "FTLDJPRFCGDUFH-UHFFFAOYSA-N" FALSE FALSE 675 3 4 "13940-94-8" "DTXSID1065683" "4-Chlorobenzal chloride" "EPA_DSSTox" "ClC1C=CC(=CC=1)C(Cl)Cl" "?" "InChI=1S/C7H5Cl3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,7H" "VWHNJDGWDOQJRM-UHFFFAOYSA-N" FALSE FALSE 1910 3 4 "13945-53-4" "DTXSID40161048" "Carbamic acid, N-(p-chlorobenzenesulfonyl)-, ethyl ester" "EPA_DSSTox" "CCOC(=O)NS(=O)(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C9H10ClNO4S/c1-2-15-9(12)11-16(13,14)8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)" "FACGRORYCNHVPV-UHFFFAOYSA-N" FALSE FALSE 380 2 4 "139481-59-7" "DTXSID0022725" "Candesartan" "EPA_DSSTox" "CCOC1=NC2C=CC=C(C=2N1CC1C=CC(=CC=1)C1=CC=CC=C1C1NN=NN=1)C(O)=O" "?" "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)" "HTQMVQVXFRQIKW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "13952-84-6" "DTXSID4022284" "2-Butanamine" "EPA_DSSTox" "CCC(C)N" "?" "InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3" "BHRZNVHARXXAHW-UHFFFAOYSA-N" FALSE FALSE 152 2 3 "13955-12-9" NA NA "Public_CrossChecked" "COP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OC(C)C" "?" "InChI=1S/C10H14NO5PS/c1-8(2)15-17(18,14-3)16-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3" "IDTURXUOVKNCOM-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "1397-89-3" "DTXSID9022601" "Amphotericin B" "EPA_DSSTox" "CC1C=CC=CC=CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)OC1OC(C)C(O)C(N)C1O |c:4,10,14,t:8,12|" "?" "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7?,10-8-,13-11-,14-12+,17-15?,18-16-" "APKFDSVGJQXUKY-LDYOYDLWSA-N" FALSE TRUE NA 4 5 "13973-71-2" NA NA "Public_CrossChecked" "C=CCNC(=O)OCC(O)C1COC2C=CC=CC=2O1" "?" "InChI=1S/C14H17NO5/c1-2-7-15-14(17)19-8-10(16)13-9-18-11-5-3-4-6-12(11)20-13/h2-6,10,13,16H,1,7-9H2,(H,15,17)" "VCTNHPKSHQKNAO-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "13980-04-6" "DTXSID10161171" "Trinitrosotrimethylenetriamine" "EPA_DSSTox" "O=NN1CN(CN(C1)N=O)N=O" "?" "InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2" "HFWOSHMLDRSIDN-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "139886-03-6" NA NA "Public_CrossChecked" "CON=CC1CNCCC=1" "Cl" "InChI=1S/C7H12N2O/c1-10-9-6-7-3-2-4-8-5-7/h3,6,8H,2,4-5H2,1H3" "YIQBHPFHKPIDSO-UHFFFAOYSA-N" TRUE FALSE 12 1 2 "139886-04-7" NA NA "Public_CrossChecked" "CON=CC1CN(C)CCC=1" "Cl" "InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3" "YMMXHEYLRHNXAB-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "139886-21-8" NA NA "Public_CrossChecked" "C#CCON=CC1CNCCC=1" "Cl" "InChI=1S/C9H12N2O/c1-2-6-12-11-8-9-4-3-5-10-7-9/h1,4,8,10H,3,5-7H2" "IRGVZKFUJKODCN-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "139886-24-1" NA NA "Public_CrossChecked" "CN1CC(C=NOCC#C)=CCC1" "Cl" "InChI=1S/C10H14N2O/c1-3-7-13-11-8-10-5-4-6-12(2)9-10/h1,5,8H,4,6-7,9H2,2H3" "UZKYJVBSQZIPAE-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1399-80-0" "DTXSID9034735" "Methyldodecylbenzyl trimethyl ammonium chloride 80% and methyldodecylxylylene bis(trimethyl ammonium chloride) 20%" "EPA_DSSTox" "CC1=CC=C(CCCCCCCCCCCC)C=C1C[N+](C)(C)C" "[Cl-]" "InChI=1S/C23H42N/c1-6-7-8-9-10-11-12-13-14-15-16-22-18-17-21(2)23(19-22)20-24(3,4)5/h17-19H,6-16,20H2,1-5H3/q+1" "RGGVNROFCZWONG-UHFFFAOYSA-N" FALSE FALSE 389 2 4 "13993-65-2" "DTXSID7023308" "Metiazinic acid" "EPA_DSSTox" "CN1C2=CC=CC=C2SC2C=CC(CC(O)=O)=CC1=2" "?" "InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)" "LMINNBXUMGNKMM-UHFFFAOYSA-N" FALSE FALSE 495 2 4 "139958-16-0" NA NA "Public_CrossChecked" "COC1C(=CC(C)=NC=1C)OCC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1" "?" "InChI=1S/C22H21N5O2/c1-14-12-20(21(28-3)15(2)23-14)29-13-16-8-10-17(11-9-16)18-6-4-5-7-19(18)22-24-26-27-25-22/h4-12H,13H2,1-3H3,(H,24,25,26,27)" "FTDRSCZZEUAAIP-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "140-01-2" "DTXSID9027077" "Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, pentasodium salt" "EPA_DSSTox" "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O" "[Na+].[Na+].[Na+].[Na+]" "InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)" "QPCDCPDFJACHGM-UHFFFAOYSA-N" FALSE TRUE 4550 3 5 "140-08-9" "DTXSID0026258" "Tris(2-chloroethyl) phosphite" "EPA_DSSTox" "ClCCOP(OCCCl)OCCCl" "?" "InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2" "LUVCTYHBTXSAMX-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "140-11-4" "DTXSID0020151" "Benzyl acetate" "EPA_DSSTox" "CC(=O)OCC1C=CC=CC=1" "?" "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" "QUKGYYKBILRGFE-UHFFFAOYSA-N" FALSE TRUE 2490 3 5 "140-26-1" "DTXSID2059693" "Butanoic acid, 3-methyl-, 2-phenylethyl ester" "EPA_DSSTox" "CC(C)CC(=O)OCCC1C=CC=CC=1" "?" "InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3" "JIMGVOCOYZFDKB-UHFFFAOYSA-N" FALSE TRUE 6220 4 5 "140-31-8" "DTXSID2021997" "1-(2-Aminoethyl)piperazine" "EPA_DSSTox" "NCCN1CCNCC1" "?" "InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2" "IMUDHTPIFIBORV-UHFFFAOYSA-N" FALSE TRUE 2140 3 5 "140-40-9" "DTXSID6046391" "Nithiamide" "EPA_DSSTox" "CC(=O)NC1=NC=C(S1)[N+]([O-])=O" "?" "InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9)" "UJRRDDHEMZLWFI-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "140-56-7" "DTXSID6040371" "Fenaminosulf" "EPA_DSSTox" "CN(C)C1C=CC(=CC=1)N=NS(O)(=O)=O" "[Na+]" "InChI=1S/C8H11N3O3S/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14/h3-6H,1-2H3,(H,12,13,14)" "FLTYACUMGDVPLP-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "140-57-8" "DTXSID3020097" "Aramite" "EPA_DSSTox" "CC(COC1C=CC(=CC=1)C(C)(C)C)OS(=O)OCCCl" "?" "InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3" "YKFRAOGHWKADFJ-UHFFFAOYSA-N" FALSE TRUE 3900 3 5 "140-66-9" "DTXSID9022360" "4-(1,1,3,3-Tetramethylbutyl)phenol" "EPA_DSSTox" "CC(C)(C)CC(C)(C)C1C=CC(O)=CC=1" "?" "InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3" "ISAVYTVYFVQUDY-UHFFFAOYSA-N" FALSE TRUE 4040 3 5 "140-67-0" "DTXSID0020575" "Estragole" "EPA_DSSTox" "COC1C=CC(CC=C)=CC=1" "?" "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3" "ZFMSMUAANRJZFM-UHFFFAOYSA-N" FALSE FALSE 1230 3 4 "140-72-7" "DTXSID3033307" "Cetylpyridinium bromide" "EPA_DSSTox" "CCCCCCCCCCCCCCCC[N+]1C=CC=CC=1" "[Br-]" "InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1" "NEUSVAOJNUQRTM-UHFFFAOYSA-N" FALSE FALSE 475 2 4 "140-79-4" "DTXSID0020527" "Dinitrosopiperazine" "EPA_DSSTox" "O=NN1CCN(CC1)N=O" "?" "InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2" "WNSYEWGYAFFSSQ-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "140-88-5" "DTXSID4020583" "Ethyl acrylate" "EPA_DSSTox" "CCOC(=O)C=C" "?" "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3" "JIGUQPWFLRLWPJ-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "140-89-6" "DTXSID6042315" "Potassium ethyl xanthate" "EPA_DSSTox" "CCOC(S)=S" "[K+]" "InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)" "ZOOODBUHSVUZEM-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "140-90-9" "DTXSID1044801" "Sodium O-ethyl carbonodithioate" "EPA_DSSTox" "CCOC(S)=S" "[Na+]" "InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)" "ZOOODBUHSVUZEM-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "14007-49-9" NA NA "Public_CrossChecked" "CC[N+](C)(C)CCC(C(N)=O)(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1" "KFZMXOLSYABOSE-UHFFFAOYSA-O" FALSE FALSE 1350 3 4 "14008-44-7" "DTXSID80161224" "Metopimazine" "EPA_DSSTox" "CS(=O)(=O)C1=CC2=C(C=C1)SC1C=CC=CC=1N2CCCN1CCC(CC1)C(N)=O" "?" "InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)" "BQDBKDMTIJBJLA-UHFFFAOYSA-N" FALSE FALSE 976 3 4 "14008-48-1" "DTXSID1048839" "Bisoxatin acetate" "EPA_DSSTox" "CC(=O)OC1C=CC(=CC=1)C1(OC2C=CC=CC=2NC1=O)C1C=CC(=CC=1)OC(C)=O" "?" "InChI=1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)" "ZCBJDQBSLZREAA-UHFFFAOYSA-N" FALSE TRUE 8000 4 5 "14008-53-8" NA NA "Public_CrossChecked" "O=S1(=O)CC(Br)CC1" "?" "InChI=1S/C4H7BrO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2" "IPOKQKBJDASROB-UHFFFAOYSA-N" FALSE FALSE 215 2 3 "1401-69-0" "DTXSID3043996" "Tylosin" "EPA_DSSTox" "CC1C=CC(=O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(C)C(O)CC(=O)OC(CC)C(COC2OC(C)C(O)C(OC)C2OC)C=1" "?" "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3" "WBPYTXDJUQJLPQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14026-03-0" "DTXSID6020852" "R(-)-2-Methyl-N-nitrosopiperidine" "EPA_DSSTox" "CC1CCCCN1N=O" "?" "InChI=1S/C6H12N2O/c1-6-4-2-3-5-8(6)7-9/h6H,2-5H2,1H3" "SSPVLHFEMWOTGD-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "14028-44-5" "DTXSID7022598" "Amoxapine" "EPA_DSSTox" "ClC1C=C2C(=NC3C=CC=CC=3OC2=CC=1)N1CCNCC1" "?" "InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2" "QWGDMFLQWFTERH-UHFFFAOYSA-N" FALSE FALSE 313 2 4 "1403-66-3" NA NA "Public_CrossChecked" "CC(NC)C1CCC(N)C(O1)OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N" "?" "InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3" "CEAZRRDELHUEMR-UHFFFAOYSA-N" FALSE TRUE 6600 4 5 "1404-93-9" "DTXSID3045354" "Vancomycin hydrochloride" "EPA_DSSTox" "CC(C)CC(NC)C(=O)NC1C(O)C2C=CC(OC3C=C4C=C(OC5C=CC(=CC=5Cl)C(O)C5NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC1=O)C1C=CC(O)=C(C=1)C1=C(C=C(O)C=C1O)C(NC5=O)C(O)=O)C=3OC1OC(CO)C(O)C(O)C1OC1CC(C)(N)C(O)C(C)O1)=C(Cl)C=2" "Cl" "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)" "MYPYJXKWCTUITO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14047-09-7" "DTXSID6026086" "3,3',4,4'-Tetrachloroazobenzene" "EPA_DSSTox" "ClC1=CC=C(C=C1Cl)N=NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C12H6Cl4N2/c13-9-3-1-7(5-11(9)15)17-18-8-2-4-10(14)12(16)6-8/h1-6H" "SOBGIMQKWDUEPY-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "1405-54-5" "DTXSID3045938" "Tylosin tartrate" "EPA_DSSTox" "CC1C=CC(=O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(C)C(O)CC(=O)OC(CC)C(COC2OC(C)C(O)C(OC)C2OC)C=1 |c:2,t:66|" "O[C@H]([C@@H](O)C(O)=O)C(O)=O" "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14-,23-18-" "WBPYTXDJUQJLPQ-RZGVLIMISA-N" FALSE TRUE NA 4 5 "14052-72-3" "DTXSID80161421" "2-Furaldehyde, 5-nitro-, 4,4-diethyl-3-thiosemicarbazone" "EPA_DSSTox" "CCN(CC)C(=S)NN=CC1=CC=C(O1)[N+]([O-])=O" "?" "InChI=1S/C10H14N4O3S/c1-3-13(4-2)10(18)12-11-7-8-5-6-9(17-8)14(15)16/h5-7H,3-4H2,1-2H3,(H,12,18)" "AXOKQUITRHIXGR-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "14052-74-5" "DTXSID40161422" "1-Piperidinecarbothioic acid, (5-nitrofurfurylidene)hydrazide" "EPA_DSSTox" "[O-][N+](=O)C1=CC=C(C=NNC(=S)N2CCCCC2)O1" "?" "InChI=1S/C11H14N4O3S/c16-15(17)10-5-4-9(18-10)8-12-13-11(19)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,13,19)" "OOWXHBICTWJDCR-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "14052-77-8" "DTXSID20161425" "1-Pyrrolidinecarbothioic acid, (5-nitrofurfurylidene)hydrazide" "EPA_DSSTox" "[O-][N+](=O)C1=CC=C(C=NNC(=S)N2CCCC2)O1" "?" "InChI=1S/C10H12N4O3S/c15-14(16)9-4-3-8(17-9)7-11-12-10(18)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,12,18)" "ZUVCLMKNLFBPAE-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "14052-80-3" "DTXSID40161427" "1-Piperazinecarboxylic acid, 4-methyl-, (5-nitrofurfurylidene)hydrazide" "EPA_DSSTox" "CN1CCN(CC1)C(=O)NN=CC1=CC=C(O1)[N+]([O-])=O" "?" "InChI=1S/C11H15N5O4/c1-14-4-6-15(7-5-14)11(17)13-12-8-9-2-3-10(20-9)16(18)19/h2-3,8H,4-7H2,1H3,(H,13,17)" "ADWZJHNUKKEYJS-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "1406-66-2" "DTXSID8021357" "dl-Tocopherol mixture" "EPA_DSSTox" "CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C(C)=CC(O)=C2C" "?" "InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3" "WGVKWNUPNGFDFJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14062-23-8" "DTXSID3046160" "Felbinac ethyl" "EPA_DSSTox" "CCOC(=O)CC1C=CC(=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3" "NPPJLSILDPVHCM-UHFFFAOYSA-N" FALSE FALSE 385 2 4 "14064-10-9" "DTXSID2022258" "Diethyl chloromalonate" "EPA_DSSTox" "CCOC(=O)C(Cl)C(=O)OCC" "?" "InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3" "WLWCQKMQYZFTDR-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "140695-21-2" "DTXSID6040240" "Osutidine" "EPA_DSSTox" "CNCC1=CC=C(CSCCN/C(/NCC(O)C2=CC=C(O)C=C2)=N/S(C)(=O)=O)O1" "?" "InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23)" "GZPOYVTZKHVRHE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14078-41-2" NA NA "Public_CrossChecked" "CC(C)(C)C1=CC(=CC(C2=CC(=CC(=C2O)C(C)(C)C)OC)=C1O)OC" "?" "InChI=1S/C22H30O4/c1-21(2,3)17-11-13(25-7)9-15(19(17)23)16-10-14(26-8)12-18(20(16)24)22(4,5)6/h9-12,23-24H,1-8H3" "CBYWHFTZNVZQHV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14086-35-2" "DTXSID40161482" "Fenthion oxon sulfone" "EPA_DSSTox" "CC1C=C(C=CC=1S(C)(=O)=O)OP(=O)(OC)OC" "?" "InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3" "VUTHWSUXEOILTN-UHFFFAOYSA-N" TRUE FALSE 30 1 2 "141-00-4" "DTXSID7044550" "Cadmium butanedioate" "EPA_DSSTox" "OC(=O)CCC(O)=O" "[Cd+2]" "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "KDYFGRWQOYBRFD-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "141-03-7" "DTXSID7021998" "Dibutyl butanedioate" "EPA_DSSTox" "CCCCOC(=O)CCC(=O)OCCCC" "?" "InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3" "YUXIBTJKHLUKBD-UHFFFAOYSA-N" FALSE TRUE 8000 4 5 "141-11-7" "DTXSID00861810" "7-Octen-1-ol, 3,7-dimethyl-, 1-acetate" "EPA_DSSTox" "CC(=O)OCCC(C)CCCC(C)=C" "?" "InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3" "WNXJCQNXNOOMDJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "141-14-0" "DTXSID8047187" "Citronellyl propionate" "EPA_DSSTox" "CC(C)=CCCC(C)CCOC(=O)CC" "?" "InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3" "POPNTVRHTZDEBW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "141-17-3" "DTXSID3027085" "Bis[2-(2-butoxyethoxy)ethyl] hexandioate" "EPA_DSSTox" "CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC" "?" "InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3" "SCABKEBYDRTODC-UHFFFAOYSA-N" FALSE TRUE 6000 4 5 "141-27-5" "DTXSID20881217" "(2E)-3,7-dimethylocta-2,6-dienal" "EPA_DSSTox" "CC(C)=CCCC(C)=CC=O" "?" "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" "WTEVQBCEXWBHNA-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "141-28-6" "DTXSID2021999" "Diethyl hexanedioate" "EPA_DSSTox" "CCOC(=O)CCCCC(=O)OCC" "?" "InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3" "VIZORQUEIQEFRT-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "141-31-1" NA NA "Public_CrossChecked" "OCC(=O)CCCC=O" "?" "InChI=1S/C6H10O3/c7-4-2-1-3-6(9)5-8/h4,8H,1-3,5H2" "PSWLWOPCCZBSLW-UHFFFAOYSA-N" FALSE TRUE 17000 4 5 "141-32-2" "DTXSID6024676" "Butyl acrylate" "EPA_DSSTox" "CCCCOC(=O)C=C" "?" "InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" "CQEYYJKEWSMYFG-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "141-43-5" "DTXSID6022000" "Ethanolamine" "EPA_DSSTox" "NCCO" "?" "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2" "HZAXFHJVJLSVMW-UHFFFAOYSA-N" FALSE FALSE 1720 3 4 "141-59-3" "DTXSID9059707" "2-Pentanethiol, 2,4,4-trimethyl-" "EPA_DSSTox" "CC(C)(C)CC(C)(C)S" "?" "InChI=1S/C8H18S/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3" "QZLAEIZEPJAELS-UHFFFAOYSA-N" FALSE FALSE 52 2 3 "141-66-2" "DTXSID9023914" "Dicrotophos" "EPA_DSSTox" "CC(=CC(=O)N(C)C)OP(=O)(OC)OC" "?" "InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3" "VEENJGZXVHKXNB-UHFFFAOYSA-N" TRUE FALSE 9 1 2 "141-84-4" "DTXSID4026002" "Rhodanine" "EPA_DSSTox" "O=C1CSC(=S)N1" "?" "InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)" "KIWUVOGUEXMXSV-UHFFFAOYSA-N" FALSE FALSE 320 2 4 "141-91-3" "DTXSID6022002" "2,6-Dimethyl morpholine" "EPA_DSSTox" "CC1CNCC(C)O1" "?" "InChI=1S/C6H13NO/c1-5-3-7-4-6(2)8-5/h5-7H,3-4H2,1-2H3" "HNVIQLPOGUDBSU-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "141-94-6" "DTXSID1045297" "Hexetidine" "EPA_DSSTox" "CC1(N)CN(CN(C1)CC(CCCC)CC)CC(CCCC)CC" "?" "InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3" "DTOUUUZOYKYHEP-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "141-97-9" "DTXSID2027092" "Ethyl acetoacetate" "EPA_DSSTox" "CC(=O)CC(=O)OCC" "?" "InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3" "XYIBRDXRRQCHLP-UHFFFAOYSA-N" FALSE TRUE 3980 3 5 "141112-29-0" "DTXSID5034723" "Isoxaflutole" "EPA_DSSTox" "CS(=O)(=O)C1C=C(C=CC=1C(=O)C1C=NOC=1C1CC1)C(F)(F)F" "?" "InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3" "OYIKARCXOQLFHF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "141396-28-3" "DTXSID5057888" "Argatroban monohydrate" "EPA_DSSTox" "[H]/N=C(\N)/NCCCC(NS(=O)(=O)C1C=CC=C2CC(C)CNC=12)C(=O)N1CCC(C)CC1C(O)=O" "O" "InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)" "KXNPVXPOPUZYGB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14143-09-0" "DTXSID80161729" "Phosphoric acid, diethyl 3-methyl-4-(methylsulfonyl)phenyl ester" "EPA_DSSTox" "CC1C=C(C=CC=1S(C)(=O)=O)OP(=O)(OCC)OCC" "?" "InChI=1S/C12H19O6PS/c1-5-16-19(13,17-6-2)18-11-7-8-12(10(3)9-11)20(4,14)15/h7-9H,5-6H2,1-4H3" "XYHXRVYYEZNNPU-UHFFFAOYSA-N" TRUE FALSE 8.128 1 2 "14143-28-3" NA NA "Public_CrossChecked" "CC1C=C(O)C=CC=1S(C)=O" "?" "InChI=1S/C8H10O2S/c1-6-5-7(9)3-4-8(6)11(2)10/h3-5,9H,1-2H3" "YFQBELWMXKXATM-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "14144-91-3" NA NA "Public_CrossChecked" "CC1C=CC(=CC=1N(C)C)OC(=O)NC" "?" "InChI=1S/C11H16N2O2/c1-8-5-6-9(15-11(14)12-2)7-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)" "SOANVOIJXGSERP-UHFFFAOYSA-N" TRUE FALSE 46 1 2 "14150-71-1" "DTXSID7051713" "Vinylene bisthiocyanate" "EPA_DSSTox" "N#CSC=CSC#N" "?" "InChI=1S/C4H2N2S2/c5-3-7-1-2-8-4-6/h1-2H" "MNCUCCJMXIWMJJ-UHFFFAOYSA-N" FALSE FALSE 77 2 3 "141543-65-9" NA NA "Public_CrossChecked" "CC1CN(CCN1)S(=O)(=O)C1C=CC=C2C=NC=CC2=1" "?" "InChI=1S/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3" "QGSCXAWTTISKLF-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "141645-16-1" "DTXSID50467068" "(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone" "EPA_DSSTox" "CCCCC1OC2=CC=C(C=C2C=1C(=O)C1C=CC(O)=CC=1)[N+]([O-])=O" "?" "InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3" "ZJZKLBXEGZKOBW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14168-01-5" "DTXSID4057974" "Dilor" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3CC(Cl)CC3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C10H7Cl7/c11-3-1-4-5(2-3)9(15)7(13)6(12)8(4,14)10(9,16)17/h3-5H,1-2H2" "CLTVIMPCWMHKFX-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "141773-73-1" "DTXSID7051341" "1-Propanol, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-, 1-propanoate" "EPA_DSSTox" "CC(OC(C)(C)COC(=O)CC)C1CCCC(C)(C)C1" "?" "InChI=1S/C17H32O3/c1-7-15(18)19-12-17(5,6)20-13(2)14-9-8-10-16(3,4)11-14/h13-14H,7-12H2,1-6H3" "LSTSBZKIQFOPHA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "141776-32-1" "DTXSID4034940" "Sulfosulfuron" "EPA_DSSTox" "CCS(=O)(=O)C1N=C2C=CC=CN2C=1S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC" "?" "InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)" "RBSXHDIPCIWOMG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14187-32-7" "DTXSID6022428" "Dibenzo-18-crown-6" "EPA_DSSTox" "C1COC2C=CC=CC=2OCCOCCOC2C=CC=CC=2OCCO1" "?" "InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2" "YSSSPARMOAYJTE-UHFFFAOYSA-N" FALSE TRUE 2600 3 5 "14192-26-8" "DTXSID50395695" "Methyl 2-oxo-2,3-dihydro-1H-indole-6-carboxylate" "EPA_DSSTox" "COC(=O)C1C=C2NC(=O)CC2=CC=1" "?" "InChI=1S/C10H9NO3/c1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7/h2-4H,5H2,1H3,(H,11,12)" "YFTGUNWFFVDLNM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "142-04-1" "DTXSID3020091" "Aniline hydrochloride" "EPA_DSSTox" "NC1C=CC=CC=1" "Cl" "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" "PAYRUJLWNCNPSJ-UHFFFAOYSA-N" FALSE FALSE 840 3 4 "142-22-3" "DTXSID7027095" "2,5,8,10-Tetraoxatridec-12-enoic acid, 9-oxo-, 2-propenyl ester" "EPA_DSSTox" "C=CCOC(=O)OCCOCCOC(=O)OCC=C" "?" "InChI=1S/C12H18O7/c1-3-5-16-11(13)18-9-7-15-8-10-19-12(14)17-6-4-2/h3-4H,1-2,5-10H2" "JHQVCQDWGSXTFE-UHFFFAOYSA-N" FALSE FALSE 349.5 2 4 "142-26-7" "DTXSID6044804" "N-(2-Hydroxyethyl)acetamide" "EPA_DSSTox" "CC(=O)NCCO" "?" "InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)" "PVCJKHHOXFKFRP-UHFFFAOYSA-N" FALSE TRUE 26950 4 5 "142-31-4" "DTXSID9036226" "Sodium octyl sulfate" "EPA_DSSTox" "CCCCCCCCOS(O)(=O)=O" "[Na+]" "InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)" "UZZYXUGECOQHPU-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "142-47-2" "DTXSID9020906" "Sodium l-glutamate" "EPA_DSSTox" "NC(CCC(O)=O)C(O)=O" "[Na+]" "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" "WHUUTDBJXJRKMK-UHFFFAOYSA-N" FALSE TRUE 15800 4 5 "142-55-2" "DTXSID30881006" "2-Hydroxypropyl laurate" "EPA_DSSTox" "CCCCCCCCCCCC(=O)OCC(C)O" "?" "InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)18-13-14(2)16/h14,16H,3-13H2,1-2H3" "BHIZVZJETFVJMJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "142-83-6" "DTXSID2025391" "(2E,4E)-2,4-Hexadienal" "EPA_DSSTox" "CC=CC=CC=O" "?" "InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3" "BATOPAZDIZEVQF-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "142-84-7" "DTXSID2025185" "Dipropylamine" "EPA_DSSTox" "CCCNCCC" "?" "InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3" "WEHWNAOGRSTTBQ-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "142-87-0" "DTXSID4036229" "Sodium decyl sulfate" "EPA_DSSTox" "CCCCCCCCCCOS(O)(=O)=O" "[Na+]" "InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)" "CSMFSDCPJHNZRY-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "142-90-5" "DTXSID4027103" "Dodecyl 2-methylacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCCCCCCCCCCCC" "?" "InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3" "GMSCBRSQMRDRCD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "142-92-7" "DTXSID6022006" "Hexyl acetate" "EPA_DSSTox" "CCCCCCOC(C)=O" "?" "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3" "AOGQPLXWSUTHQB-UHFFFAOYSA-N" FALSE TRUE 42000 4 5 "142-96-1" "DTXSID1022007" "Butyl ether" "EPA_DSSTox" "CCCCOCCCC" "?" "InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3" "DURPTKYDGMDSBL-UHFFFAOYSA-N" FALSE TRUE 7400 4 5 "1420-04-8" "DTXSID3020338" "Clonitralid" "EPA_DSSTox" "[O-][N+](=O)C1C=C(Cl)C(=CC=1)NC(=O)C1C=C(Cl)C=CC=1O" "OCCN" "InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)" "RJMUSRYZPJIFPJ-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "1420-40-2" NA NA "Public_CrossChecked" "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C" "[I-].[I-]" "InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2" "MTCUAOILFDZKCO-UHFFFAOYSA-N" FALSE FALSE 85 2 3 "14205-39-1" "DTXSID7051715" "Methyl 3-aminobut-2-enoate" "EPA_DSSTox" "CC(N)=CC(=O)OC" "?" "InChI=1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3" "XKORCTIIRYKLLG-UHFFFAOYSA-N" FALSE FALSE 1760 3 4 "1421-14-3" "DTXSID7048825" "Propanidid" "EPA_DSSTox" "COC1C=C(CC(=O)OCCC)C=CC=1OCC(=O)N(CC)CC" "?" "InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3" "KEJXLQUPYHWCNM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1421-23-4" NA NA "Public_CrossChecked" "NC(N)=N/C(/N)=N/CC1C=CC=CC=1" "?" "InChI=1S/C9H13N5/c10-8(11)14-9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H6,10,11,12,13,14)" "IBWXAMPUVRBFIS-UHFFFAOYSA-N" FALSE FALSE 481 2 4 "1421-49-4" "DTXSID3061683" "Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-" "EPA_DSSTox" "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(O)=O" "?" "InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)" "YEXOWHQZWLCHHD-UHFFFAOYSA-N" FALSE FALSE 1414 3 4 "1421-68-7" NA NA "Public_CrossChecked" "CNCC(O)C1=CC(=CC=C1)NS(C)(=O)=O" "CS(=O)(=O)O" "InChI=1S/C10H16N2O3S/c1-11-7-10(13)8-4-3-5-9(6-8)12-16(2,14)15/h3-6,10-13H,7H2,1-2H3" "ZHOWHMXTJFZXRB-UHFFFAOYSA-N" TRUE FALSE 13 1 2 "14211-01-9" NA NA "Public_CrossChecked" "CC(C)OC(=O)C(SP(=S)(OC)OC)C1=CC=CC=C1" "?" "InChI=1S/C13H19O4PS2/c1-10(2)17-13(14)12(11-8-6-5-7-9-11)20-18(19,15-3)16-4/h5-10,12H,1-4H3" "KZTXOHMYUXADBN-UHFFFAOYSA-N" FALSE FALSE 205 2 3 "14222-60-7" "DTXSID7045940" "Prothionamide" "EPA_DSSTox" "CCCC1=CC(=CC=N1)C(N)=S" "?" "InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)" "VRDIULHPQTYCLN-UHFFFAOYSA-N" FALSE FALSE 1320 3 4 "1424-48-2" "DTXSID3041459" "3-(4-Tolylsulfonyl)acrylonitrile" "EPA_DSSTox" "CC1=CC=C(C=C1)S(=O)(=O)C=CC#N" "?" "InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3" "DOEWDSDBFRHVAP-UHFFFAOYSA-N" FALSE FALSE 1440 3 4 "1424-50-6" NA NA "Public_CrossChecked" "N#CC(Cl)CS(=O)(=O)C1C=CC=CC=1" "?" "InChI=1S/C9H8ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,8H,7H2" "IWXBVRBZXCRQEB-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "142459-58-3" "DTXSID2032552" "Flufenacet" "EPA_DSSTox" "CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1" "?" "InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3" "IANUJLZYFUDJIH-UHFFFAOYSA-N" FALSE FALSE 480 2 4 "142469-14-5" "DTXSID9057975" "Tritosulfuron" "EPA_DSSTox" "COC1N/C(/N=C(N=1)C(F)(F)F)=N/C(/O)=N/S(=O)(=O)C1=CC=CC=C1C(F)(F)F" "?" "InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)" "KVEQCVKVIFQSGC-UHFFFAOYSA-N" FALSE TRUE 4700 3 5 "14255-88-0" "DTXSID2041969" "Fenazaflor" "EPA_DSSTox" "O=C(OC1C=CC=CC=1)N1C(=NC2C=C(Cl)C(Cl)=CC1=2)C(F)(F)F" "?" "InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H" "ISVQSVPUDBVFFU-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "14260-40-3" "DTXSID60162097" "Acetamide, N-(4-(((methylamino)carbonyl)oxy)phenyl)-" "EPA_DSSTox" "CC(=O)NC1C=CC(=CC=1)OC(=O)NC" "?" "InChI=1S/C10H12N2O3/c1-7(13)12-8-3-5-9(6-4-8)15-10(14)11-2/h3-6H,1-2H3,(H,11,14)(H,12,13)" "FITDCWJIUQOUKB-UHFFFAOYSA-N" FALSE FALSE 794 3 4 "14271-02-4" NA NA "Public_CrossChecked" "COC1(C)CC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O" "Cl" "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3" "ULGZDMOVFRHVEP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "142770-42-1" "DTXSID50888976" "9H-Thioxanthen-9-one, 1-chloro-4-propoxy-" "EPA_DSSTox" "CCCOC1=CC=C(Cl)C2=C1SC1C=CC=CC=1C2=O" "?" "InChI=1S/C16H13ClO2S/c1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14/h3-8H,2,9H2,1H3" "VKQJCUYEEABXNK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "142852-51-5" NA NA "Public_CrossChecked" "O=C(CCC1CCN(CC2C=CC=CC=2)CC1)C1=CC2NCCCCC=2C=C1" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2" "PMBLXLOXUGVTGB-UHFFFAOYSA-N" FALSE FALSE 334 2 4 "14286-84-1" NA NA "Public_CrossChecked" "CN(C)CCCOC1(CC2C=CC=CC=2)CCCCCC1" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3" "FYJJXENSONZJRG-UHFFFAOYSA-N" FALSE FALSE 414 2 4 "142891-20-1" "DTXSID1036753" "Cinidon-ethyl" "EPA_DSSTox" "CCOC(=O)C(Cl)=CC1C=C(C=CC=1Cl)N1C(=O)C2CCCCC=2C1=O" "?" "InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3" "NNKKTZOEKDFTBU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14297-81-5" NA NA "Public_CrossChecked" "CC(C)=CC1C(C(=O)Cl)C1(C)C" "?" "InChI=1S/C10H15ClO/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3" "VNTCVNLNEOVBEE-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "143-08-8" "DTXSID6022008" "1-Nonanol" "EPA_DSSTox" "CCCCCCCCCO" "?" "InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" "ZWRUINPWMLAQRD-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "143-13-5" "DTXSID4047123" "Nonyl acetate" "EPA_DSSTox" "CCCCCCCCCOC(C)=O" "?" "InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3" "GJQIMXVRFNLMTB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "143-15-7" "DTXSID2044395" "1-Bromododecane" "EPA_DSSTox" "CCCCCCCCCCCCBr" "?" "InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3" "PBLNBZIONSLZBU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "143-22-6" "DTXSID7021520" "2-[2-(2-Butoxyethoxy)ethoxy]ethanol" "EPA_DSSTox" "CCCCOCCOCCOCCO" "?" "InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3" "COBPKKZHLDDMTB-UHFFFAOYSA-N" FALSE TRUE 5300 4 5 "143-23-7" "DTXSID4027109" "N-(6-Aminohexyl)hexane-1,6-diamine" "EPA_DSSTox" "NCCCCCCNCCCCCCN" "?" "InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2" "MRNZSTMRDWRNNR-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "143-24-8" "DTXSID7044396" "2,5,8,11,14-Pentaoxapentadecane" "EPA_DSSTox" "COCCOCCOCCOCCOC" "?" "InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" "ZUHZGEOKBKGPSW-UHFFFAOYSA-N" FALSE TRUE 3850 3 5 "143-33-9" "DTXSID4024309" "Sodium cyanide" "EPA_DSSTox" "C#N" "[Na+]" "InChI=1S/CHN/c1-2/h1H" "LELOWRISYMNNSU-UHFFFAOYSA-N" TRUE FALSE 6.44 1 2 "143-66-8" "DTXSID2059728" "Borate(1-), tetraphenyl-, sodium" "EPA_DSSTox" "C1=CC=CC=C1[B-](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1" "[Na+]" "InChI=1S/C24H20B/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q-1" "SVHQOIWIRUVWII-UHFFFAOYSA-N" FALSE FALSE 288 2 3 "143-98-6" "DTXSID8048997" "Dextrorphan tartrate" "EPA_DSSTox" "CN1CCC23CCCCC2C1CC1C=CC(O)=CC3=1" "C([C@H](O)[C@H](C(O)=O)O)(O)=O" "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3" "JAQUASYNZVUNQP-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "143201-11-0" "DTXSID0046488" "Cerivastatin sodium" "EPA_DSSTox" "CC(C)C1N=C(C(C)C)C(COC)=C(C=1C=CC(O)CC(O)CC(O)=O)C1C=CC(F)=CC=1" "[Na+]" "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)" "SEERZIQQUAZTOL-UHFFFAOYSA-N" FALSE FALSE 416 2 4 "143314-16-3" "DTXSID2049218" "1-Ethyl-3-methylimidazolium tetrafluoroborate" "EPA_DSSTox" "CCN1C=[N+](C)C=C1" "[B-](F)(F)(F)F" "InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1" "NJMWOUFKYKNWDW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14334-41-9" "DTXSID60162395" "Pramiverin hydrochloride" "EPA_DSSTox" "CC(C)NC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1" "Cl" "InChI=1S/C21H27N/c1-17(2)22-20-13-15-21(16-14-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3" "SBEOBYJLAQKTQX-UHFFFAOYSA-N" FALSE FALSE 623 3 4 "14338-82-0" "DTXSID2065755" "Acetic acid, 2,2'-[methylenebis(thio)]bis-, dibutyl ester" "EPA_DSSTox" "CCCCOC(=O)CSCSCC(=O)OCCCC" "?" "InChI=1S/C13H24O4S2/c1-3-5-7-16-12(14)9-18-11-19-10-13(15)17-8-6-4-2/h3-11H2,1-2H3" "QCWRDNFBMVSDEY-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "143390-89-0" "DTXSID2032558" "Kresoxim-methyl" "EPA_DSSTox" "CC1C=CC=CC=1OCC1C=CC=CC=1C(=NOC)C(=O)OC" "?" "InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3" "ZOTBXTZVPHCKPN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "143418-49-9" "DTXSID60370438" "3,4,5-Trifluorophenylboronic acid" "EPA_DSSTox" "OB(O)C1=CC(F)=C(F)C(F)=C1" "?" "InChI=1S/C6H4BF3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H" "UHDDEIOYXFXNNJ-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "1435-71-8" "DTXSID6027399" "Phenol, 4-methyl-2-[(2-nitrophenyl)azo]-" "EPA_DSSTox" "CC1=CC(N=NC2C=CC=CC=2[N+]([O-])=O)=C(O)C=C1" "?" "InChI=1S/C13H11N3O3/c1-9-6-7-13(17)11(8-9)15-14-10-4-2-3-5-12(10)16(18)19/h2-8,17H,1H3" "DRPPFIRCBMBJCM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14352-61-5" "DTXSID60162451" "Methylcyclohexylacetate" "EPA_DSSTox" "COC(=O)CC1CCCCC1" "?" "InChI=1S/C9H16O2/c1-11-9(10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3" "IMXBRVLCKXGWSS-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "14355-07-8" NA NA "Public_CrossChecked" "CCCCSC(=O)OC1C(=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O)C(C)CC" "?" "InChI=1S/C15H20N2O6S/c1-4-6-7-24-15(18)23-14-12(10(3)5-2)8-11(16(19)20)9-13(14)17(21)22/h8-10H,4-7H2,1-3H3" "CZWKWVSHPUKOAT-UHFFFAOYSA-N" FALSE FALSE 147 2 3 "14355-12-5" NA NA "Public_CrossChecked" "CCC(C)C1=CC(=CC(=C1OC(=O)SCCC)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C14H18N2O6S/c1-4-6-23-14(17)22-13-11(9(3)5-2)7-10(15(18)19)8-12(13)16(20)21/h7-9H,4-6H2,1-3H3" "MFALETYLLPRSRG-UHFFFAOYSA-N" FALSE FALSE 584 3 4 "14358-50-0" NA NA "Public_CrossChecked" "COC1C=C(C=CC=1O)C(O)C(C)NC(C)COC1C=CC=CC=1" "Cl" "InChI=1S/C19H25NO4/c1-13(12-24-16-7-5-4-6-8-16)20-14(2)19(22)15-9-10-17(21)18(11-15)23-3/h4-11,13-14,19-22H,12H2,1-3H3" "GOKWBHMWOQRAFZ-UHFFFAOYSA-N" FALSE FALSE 1280 3 4 "143692-40-4" NA NA "Public_CrossChecked" "CC(=O)N1N=C(C2C=C3OCOC3=CC=2CC1C)C1C=CC(N)=CC=1" "Cl" "InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3" "JACAAXNEHGBPOQ-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "143692-53-9" NA NA "Public_CrossChecked" "CC1CC2C=C3OCOC3=CC=2C(=NN1C(C)=O)C1C=CC(=CC=1)NC(C)=O" "?" "InChI=1S/C21H21N3O4/c1-12-8-16-9-19-20(28-11-27-19)10-18(16)21(23-24(12)14(3)26)15-4-6-17(7-5-15)22-13(2)25/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,25)" "RNJAHAXIBIIAHU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "14370-50-4" NA NA "Public_CrossChecked" "NCC1CC2CC1CC2" "?" "InChI=1S/C8H15N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5,9H2" "HWMZHVLJBQTGOL-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "1438-20-6" NA NA "Public_CrossChecked" "O=C1CSC(=S)N1NC(=O)CC1=CNC2C=CC=CC1=2" "?" "InChI=1S/C13H11N3O2S2/c17-11(15-16-12(18)7-20-13(16)19)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,14H,5,7H2,(H,15,17)" "USWJQWKLIJDQOY-UHFFFAOYSA-N" FALSE FALSE 432 2 4 "144-12-7" "DTXSID00875078" "Tiemonium Iodide" "EPA_DSSTox" "C[N+]1(CCC(O)(C2=CC=CS2)C2C=CC=CC=2)CCOCC1" "[I-]" "InChI=1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1" "HJDYAOBDPZQHOD-UHFFFAOYSA-N" FALSE TRUE 2295 3 5 "144-19-4" "DTXSID8027113" "2,2,4-Trimethyl-1,3-pentanediol" "EPA_DSSTox" "CC(C)C(O)C(C)(C)CO" "?" "InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3" "JCTXKRPTIMZBJT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "144-39-8" "DTXSID1047574" "3,7-Dimethylocta-1,6-dien-3-yl propanoate" "EPA_DSSTox" "CC(C)=CCCC(C)(C=C)OC(=O)CC" "?" "InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3" "WAQIIHCCEMGYKP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "144-41-2" "DTXSID9042172" "Morphothion" "EPA_DSSTox" "COP(=S)(OC)SCC(=O)N1CCOCC1" "?" "InChI=1S/C8H16NO4PS2/c1-11-14(15,12-2)16-7-8(10)9-3-5-13-6-4-9/h3-7H2,1-2H3" "NTHGWXIWFHGPLK-UHFFFAOYSA-N" FALSE FALSE 190 2 3 "144-49-0" "DTXSID0041981" "Fluoroacetic acid" "EPA_DSSTox" "OC(=O)CF" "?" "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)" "QEWYKACRFQMRMB-UHFFFAOYSA-N" TRUE FALSE 4.68 1 1 "144-62-7" "DTXSID0025816" "Oxalic acid" "EPA_DSSTox" "OC(=O)C(O)=O" "?" "InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)" "MUBZPKHOEPUJKR-UHFFFAOYSA-N" FALSE TRUE 7500 4 5 "144-82-1" "DTXSID5023615" "Sulfamethizole" "EPA_DSSTox" "CC1=NN=C(NS(=O)(=O)C2C=CC(N)=CC=2)S1" "?" "InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)" "VACCAVUAMIDAGB-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "144077-07-6" NA NA "Public_CrossChecked" "COC(=O)C(C1C=CC=CC=1Cl)N1CC2C=CSC=2CC1" "OS(=O)(=O)O" "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3" "GKTWGGQPFAXNFI-UHFFFAOYSA-N" FALSE FALSE 1914 3 4 "14417-88-0" "DTXSID9048809" "Melinamide" "EPA_DSSTox" "CCCCCC=CCC=CCCCCCCCC(=O)NC(C)C1C=CC=CC=1" "?" "InChI=1S/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28)" "RWIUTHWKQHRQNP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14419-01-3" "DTXSID7042144" "Methyl 2,3,5,6-tetrachloro-N-methoxy-N-methylterephthalamate" "EPA_DSSTox" "CN(OC)C(=O)C1C(Cl)=C(Cl)C(=C(Cl)C=1Cl)C(=O)OC" "?" "InChI=1S/C11H9Cl4NO4/c1-16(20-3)10(17)4-6(12)8(14)5(11(18)19-2)9(15)7(4)13/h1-3H3" "CWOBGOXHYZMVNY-UHFFFAOYSA-N" FALSE FALSE 1170 3 4 "14433-76-2" "DTXSID1027764" "N,N-Dimethyldecanamide" "EPA_DSSTox" "CCCCCCCCCC(=O)N(C)C" "?" "InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3" "HNXNKTMIVROLTK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14437-17-3" "DTXSID5041770" "Chlorfenprop-methyl" "EPA_DSSTox" "COC(=O)C(Cl)CC1=CC=C(Cl)C=C1" "?" "InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3" "YJKIALIXRCSISK-UHFFFAOYSA-N" FALSE FALSE 1072 3 4 "1445-23-4" "DTXSID00162733" "3,4-Xylenol, 6-tert-butyl-" "EPA_DSSTox" "CC1=CC(=C(O)C=C1C)C(C)(C)C" "?" "InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7,13H,1-5H3" "GDGFDAKCWRGGHW-UHFFFAOYSA-N" FALSE FALSE 1030 3 4 "1445-75-6" "DTXSID5024051" "Diisopropyl methylphosphonate" "EPA_DSSTox" "CP(=O)(OC(C)C)OC(C)C" "?" "InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3" "WOAFDHWYKSOANX-UHFFFAOYSA-N" FALSE FALSE 826 3 4 "1445870-18-7" NA NA "Public_CrossChecked" "CC(CC(C)(C)C)CC(=O)OCCN1C(C)(C)CC(CC1(C)C)OC(=O)CC(C)CC(C)(C)C" "?" "InChI=1S/C29H55NO4/c1-21(17-26(3,4)5)15-24(31)33-14-13-30-28(9,10)19-23(20-29(30,11)12)34-25(32)16-22(2)18-27(6,7)8/h21-23H,13-20H2,1-12H3" "HAFKWVXPFIPBEJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "144598-75-4" "DTXSID7049059" "Paliperidone" "EPA_DSSTox" "CC1N=C2C(O)CCCN2C(=O)C=1CCN1CCC(CC1)C1=NOC2C=C(F)C=CC=21" "?" "InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3" "PMXMIIMHBWHSKN-UHFFFAOYSA-N" FALSE FALSE 65 2 3 "144651-06-9" "DTXSID4034364" "Oxasulfuron" "EPA_DSSTox" "CC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2C=CC=CC=2C(=O)OC2COC2)=N1" "?" "InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)" "IOXAXYHXMLCCJJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "144740-53-4" "DTXSID80162796" "Flupyrsulfuron-methyl [ISO]" "EPA_DSSTox" "COC1C=C(N=C(NC(=O)NS(=O)(=O)C2=NC(=CC=C2C(=O)OC)C(F)(F)F)N=1)OC" "?" "InChI=1S/C15H14F3N5O7S/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18/h4-6H,1-3H3,(H2,20,21,22,23,25)" "DTVOKYWXACGVGO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14489-75-9" "DTXSID00162834" "N-Methyl-N-naphthylmethylamine" "EPA_DSSTox" "CNCC1=CC=CC2C=CC=CC=21" "?" "InChI=1S/C12H13N/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8,13H,9H2,1H3" "MQRIUFVBEVFILS-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "14491-59-9" "DTXSID3074525" "Pyridazine, 3-(2-methylphenoxy)-" "EPA_DSSTox" "CC1C=CC=CC=1OC1=CC=CN=N1" "?" "InChI=1S/C11H10N2O/c1-9-5-2-3-6-10(9)14-11-7-4-8-12-13-11/h2-8H,1H3" "DNPSYFHJYIRREW-UHFFFAOYSA-N" FALSE TRUE 3090 3 5 "145-39-1" "DTXSID9044582" "1-tert-Butyl-3,4,5-trimethyl-2,6-dinitrobenzene" "EPA_DSSTox" "CC1C(=C(C(=C(C)C=1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O" "?" "InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3" "MINYPECWDZURGR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "145-41-5" "DTXSID00883335" "Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5.beta.)-" "EPA_DSSTox" "CC(CCC(O)=O)C1CCC2C3C(CC(=O)C21C)C1(C)CCC(=O)CC1CC3=O" "[Na+]" "InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)" "OHXPGWPVLFPUSM-UHFFFAOYSA-N" FALSE TRUE 3755 3 5 "145-73-3" "DTXSID7024081" "Endothal" "EPA_DSSTox" "OC(=O)C1C(C2CCC1O2)C(O)=O" "?" "InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)" "GXEKYRXVRROBEV-UHFFFAOYSA-N" TRUE FALSE 38 1 2 "145022-45-3" "DTXSID7049219" "1-Ethyl-3-methylimidazolium methanesulfonate" "EPA_DSSTox" "CCN1C=[N+](C)C=C1" "CS([O-])(=O)=O" "InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1" "NJMWOUFKYKNWDW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14504-15-5" "DTXSID5020158" "3-Benzylsydnone-4-acetamide" "EPA_DSSTox" "NC(=O)CC1=C(O)ON=[N+]1CC1C=CC=CC=1" "?" "InChI=1S/C11H11N3O3/c12-10(15)6-9-11(16)17-13-14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2-,12,13,15,16)/p+1" "GPEINOHASDVYFS-UHFFFAOYSA-O" FALSE TRUE 4450 3 5 "14504-73-5" NA NA "Public_CrossChecked" "COC1=C2C(C3OC(=O)C4C(N)=C(OCC)C(OCC)=C(OCC)C=43)N(C)CCC2=CC2OCOC=21" "?" "InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3" "IRGJVQIJENCTQF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "145040-37-5" "DTXSID5020239" "Candesartan cilexetil" "EPA_DSSTox" "CC(OC(=O)OC1CCCCC1)OC(=O)C1=CC=CC2N=C(OCC)N(CC3C=CC(=CC=3)C3=CC=CC=C3C3NN=NN=3)C=21" "?" "InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)" "GHOSNRCGJFBJIB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "145071-30-3" NA NA "Public_CrossChecked" "CON=CC1CN(CCC=1)C(=O)OCC" "?" "InChI=1S/C10H16N2O3/c1-3-15-10(13)12-6-4-5-9(8-12)7-11-14-2/h5,7H,3-4,6,8H2,1-2H3" "QLCOVBRPOYSITR-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "145071-49-4" NA NA "Public_CrossChecked" "CON=CC1CN(CCC=1)C(=O)OC1C=CC(=CC=1)C(C)C" "?" "InChI=1S/C17H22N2O3/c1-13(2)15-6-8-16(9-7-15)22-17(20)19-10-4-5-14(12-19)11-18-21-3/h5-9,11,13H,4,10,12H2,1-3H3" "BCRQFJUSADVDQY-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "14520-53-7" "DTXSID00162935" "Benzamide, o-(allyloxy)- (6CI,7CI)" "EPA_DSSTox" "C=CCOC1C=CC=CC=1C(N)=O" "?" "InChI=1S/C10H11NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-6H,1,7H2,(H2,11,12)" "FZEIWORKISALCO-UHFFFAOYSA-N" FALSE FALSE 780 3 4 "14527-26-5" NA NA "Public_CrossChecked" "CSC(N)=N" "[O-]S(=O)(=O)[O-]" "InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)" "SDDKIZNHOCEXTF-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "1453-58-3" "DTXSID3073260" "3-Methylpyrazole" "EPA_DSSTox" "CC1C=CNN=1" "?" "InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)" "XKVUYEYANWFIJX-UHFFFAOYSA-N" FALSE FALSE 710 3 4 "1455-42-1" "DTXSID1075434" "2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-diethanol, .beta.,.beta.,.beta.',.beta.'-tetramethyl-" "EPA_DSSTox" "CC(C)(CO)C1OCC2(CO1)COC(OC2)C(C)(C)CO" "?" "InChI=1S/C15H28O6/c1-13(2,5-16)11-18-7-15(8-19-11)9-20-12(21-10-15)14(3,4)6-17/h11-12,16-17H,5-10H2,1-4H3" "BPZIYBJCZRUDEG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "145650-60-8" "DTXSID6051728" "Bis(2,4-di-tert-butyl-6-methylphenyl)ethyl phosphite" "EPA_DSSTox" "CCOP(OC1C(=CC(=CC=1C)C(C)(C)C)C(C)(C)C)OC1C(=CC(=CC=1C)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C32H51O3P/c1-16-33-36(34-27-21(2)17-23(29(4,5)6)19-25(27)31(10,11)12)35-28-22(3)18-24(30(7,8)9)20-26(28)32(13,14)15/h17-20H,16H2,1-15H3" "ZEFSGHVBJCEKAZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "145701-23-1" "DTXSID7044340" "Florasulam" "EPA_DSSTox" "COC1=NC=C(F)C2=NC(=NN21)S(=O)(=O)NC1C(F)=CC=CC=1F" "?" "InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3" "QZXATCCPQKOEIH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1459-93-4" "DTXSID8027402" "Dimethyl isophthalate" "EPA_DSSTox" "COC(=O)C1=CC(=CC=C1)C(=O)OC" "?" "InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3" "VNGOYPQMJFJDLV-UHFFFAOYSA-N" FALSE TRUE 4390 3 5 "146-22-5" "DTXSID5023372" "Nitrazepam" "EPA_DSSTox" "[O-][N+](=O)C1C=C2C(=NCC(=O)NC2=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)" "KJONHKAYOJNZEC-UHFFFAOYSA-N" FALSE FALSE 825 3 4 "14605-22-2" NA NA "Public_CrossChecked" "CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(CCC21C)C1(C)CCC(O)CC1CC3O" "?" "InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)" "BHTRKEVKTKCXOH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14628-06-9" "DTXSID90163335" "Carbamic acid, methyl-, (2-methyl-8-quinolyl) ester" "EPA_DSSTox" "CC1C=CC2C=CC=C(OC(=O)NC)C=2N=1" "?" "InChI=1S/C12H12N2O2/c1-8-6-7-9-4-3-5-10(11(9)14-8)16-12(15)13-2/h3-7H,1-2H3,(H,13,15)" "VJTZIJOEPIURRT-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "14631-45-9" NA NA "Public_CrossChecked" "CCOC(C)C#N" "?" "InChI=1S/C5H9NO/c1-3-7-5(2)4-6/h5H,3H2,1-2H3" "SNJNVEVAILOJBB-UHFFFAOYSA-N" FALSE TRUE 2860 3 5 "1464-53-5" "DTXSID0041307" "2,2'-Bioxirane" "EPA_DSSTox" "C1OC1C1CO1" "?" "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" "ZFIVKAOQEXOYFY-UHFFFAOYSA-N" FALSE FALSE 78 2 3 "1464-69-3" "DTXSID00883678" "2-Propenoic acid, 2-methyl-, 2-(ethenyloxy)ethyl ester" "EPA_DSSTox" "CC(=C)C(=O)OCCOC=C" "?" "InChI=1S/C8H12O3/c1-4-10-5-6-11-8(9)7(2)3/h4H,1-2,5-6H2,3H3" "BSNJMDOYCPYHST-UHFFFAOYSA-N" FALSE TRUE 5940 4 5 "14641-96-4" NA NA "Public_CrossChecked" "CN1C2CC(CC1CC2)OC(=O)C(C)(CO)C1C=CC=CC=1" "Cl" "InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3" "XZPAMMPYTOAFOU-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "1465-26-5" NA NA "Public_CrossChecked" "NC(CC1C=CC(=CC=1)N(CCCl)CCCl)C(O)=O" "?" "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)" "SGDBTWWWUNNDEQ-UHFFFAOYSA-N" FALSE FALSE 52 2 3 "14652-09-6" NA NA "Public_CrossChecked" "C[N+](C)(N)CCBr" "?" "InChI=1S/C4H12BrN2/c1-7(2,6)4-3-5/h3-4,6H2,1-2H3/q+1" "VBYQCLJVDURWBH-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "1466-82-6" "DTXSID90163416" "Acetylsalicylic anhydride" "EPA_DSSTox" "CC(=O)OC1C=CC=CC=1C(=O)OC(=O)C1C=CC=CC=1OC(C)=O" "?" "InChI=1S/C18H14O7/c1-11(19)23-15-9-5-3-7-13(15)17(21)25-18(22)14-8-4-6-10-16(14)24-12(2)20/h3-10H,1-2H3" "OAWXYINGQXLWOE-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "14663-23-1" "DTXSID4044585" "Dantrolene sodium" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)C1=CC=C(C=NN2CC(=O)NC2=O)O1" "[Na+]" "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)" "OZOMQRBLCMDCEG-UHFFFAOYSA-N" FALSE TRUE 7432 4 5 "14663-66-2" NA NA "Public_CrossChecked" "Cc1c(Cl)c(=O)oc2cc(ccc12)OP(=O)(OCCCC)OCCCC" "?" "InChI=1S/C18H24ClO6P/c1-4-6-10-22-26(21,23-11-7-5-2)25-14-8-9-15-13(3)17(19)18(20)24-16(15)12-14/h8-9,12H,4-7,10-11H2,1-3H3" "MZJWBPPRJLFUOG-UHFFFAOYSA-N" FALSE FALSE 63 2 3 "14663-67-3" NA NA "Public_CrossChecked" "Cc1c(Cl)c(=O)oc2cc(ccc12)OP(=O)(OCCC)OCCC" "?" "InChI=1S/C16H20ClO6P/c1-4-8-20-24(19,21-9-5-2)23-12-6-7-13-11(3)15(17)16(18)22-14(13)10-12/h6-7,10H,4-5,8-9H2,1-3H3" "HJZUCUDWNHJSKD-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "14663-71-9" "DTXSID00163427" "Phosphoric acid, bis(3-chloropropyl) p-nitrophenyl ester" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)OP(=O)(OCCCCl)OCCCCl" "?" "InChI=1S/C12H16Cl2NO6P/c13-7-1-9-19-22(18,20-10-2-8-14)21-12-5-3-11(4-6-12)15(16)17/h3-6H,1-2,7-10H2" "GNBHORGCHRXVMA-UHFFFAOYSA-N" TRUE FALSE 33 1 2 "14663-72-0" NA NA "Public_CrossChecked" "CC(Cl)COP(=O)(OC1C=CC(=CC=1)[N+]([O-])=O)OCC(C)Cl" "?" "InChI=1S/C12H16Cl2NO6P/c1-9(13)7-19-22(18,20-8-10(2)14)21-12-5-3-11(4-6-12)15(16)17/h3-6,9-10H,7-8H2,1-2H3" "LUKRJGLWDCRJHZ-UHFFFAOYSA-N" FALSE FALSE 173 2 3 "14667-55-1" "DTXSID1047075" "2,3,5-Trimethylpyrazine" "EPA_DSSTox" "CC1=NC=C(C)N=C1C" "?" "InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3" "IAEGWXHKWJGQAZ-UHFFFAOYSA-N" FALSE FALSE 806 3 4 "1467-79-4" "DTXSID9025116" "Dimethyl cyanamide" "EPA_DSSTox" "CN(C)C#N" "?" "InChI=1S/C3H6N2/c1-5(2)3-4/h1-2H3" "OAGOUCJGXNLJNL-UHFFFAOYSA-N" FALSE FALSE 146 2 3 "146764-26-3" "DTXSID90163471" "Octadecyl-(2-(N-methylpiperidino)ethyl)phosphate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC[N+]1(C)CCCCC1" "?" "InChI=1S/C26H54NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30-32(28,29)31-26-24-27(2)22-19-18-20-23-27/h3-26H2,1-2H3/p+1" "CUQJLYFFQBHUGW-UHFFFAOYSA-O" FALSE FALSE 631 3 4 "14679-73-3" "DTXSID0045048" "Todralazine" "EPA_DSSTox" "CCOC(=O)NNC1N=NC=C2C=CC=CC2=1" "?" "InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)" "WGZDBVOTUVNQFP-UHFFFAOYSA-N" FALSE FALSE 318 2 4 "14689-51-1" "DTXSID90163532" "Benzimidazole, 4-nitro-2-(trifluoromethyl)-" "EPA_DSSTox" "[O-][N+](=O)C1=CC=CC2NC(=NC=21)C(F)(F)F" "?" "InChI=1S/C8H4F3N3O2/c9-8(10,11)7-12-4-2-1-3-5(14(15)16)6(4)13-7/h1-3H,(H,12,13)" "XHHVZQKTSKYLQH-UHFFFAOYSA-N" TRUE FALSE 10.565 1 2 "14689-56-6" "DTXSID50163533" "Benzimidazole, 5,7-dibromo-4,6-dichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2C(N=1)=C(Cl)C(Br)=C(Cl)C=2Br" "?" "InChI=1S/C8HBr2Cl2F3N2/c9-1-3(11)2(10)5-6(4(1)12)17-7(16-5)8(13,14)15/h(H,16,17)" "VYRZGLSGEVIAMJ-UHFFFAOYSA-N" TRUE FALSE 3.434 1 1 "14689-57-7" "DTXSID10163534" "Benzimidazole, 4,6-diiodo-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2=CC(I)=CC(I)=C2N=1" "?" "InChI=1S/C8H3F3I2N2/c9-8(10,11)7-14-5-2-3(12)1-4(13)6(5)15-7/h1-2H,(H,14,15)" "FRJLBIMJFWZACZ-UHFFFAOYSA-N" TRUE FALSE 30 1 2 "14689-58-8" "DTXSID70163535" "Benzimidazole, 5-bromo-4-nitro-2-(trifluoromethyl)-" "EPA_DSSTox" "[O-][N+](=O)C1C(Br)=CC=C2NC(=NC2=1)C(F)(F)F" "?" "InChI=1S/C8H3BrF3N3O2/c9-3-1-2-4-5(6(3)15(16)17)14-7(13-4)8(10,11)12/h1-2H,(H,13,14)" "YFYACJUPYYEJMJ-UHFFFAOYSA-N" TRUE FALSE 13.533 1 2 "14689-59-9" "DTXSID30163536" "Benzimidazole, 5,6-dibromo-4,7-dichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2=C(N=1)C(Cl)=C(Br)C(Br)=C2Cl" "?" "InChI=1S/C8HBr2Cl2F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)" "JCYBSTOMRNBAFK-UHFFFAOYSA-N" TRUE FALSE 3.434 1 1 "14689-97-5" "DTXSID50163538" "Acetaldehyde, bis(2-chloroethyl) acetal (6CI,7CI,8CI)" "EPA_DSSTox" "CC(OCCCl)OCCCl" "?" "InChI=1S/C6H12Cl2O2/c1-6(9-4-2-7)10-5-3-8/h6H,2-5H2,1H3" "KHNOWHUSVXGGLG-UHFFFAOYSA-N" FALSE FALSE 310 2 4 "14697-46-2" NA NA "Public_CrossChecked" "OCCCC(O)CO" "?" "InChI=1S/C5H12O3/c6-3-1-2-5(8)4-7/h5-8H,1-4H2" "WEAYWASEBDOLRG-UHFFFAOYSA-N" FALSE TRUE 7800 4 5 "14698-29-4" "DTXSID1021089" "Oxolinic acid" "EPA_DSSTox" "CCN1C=C(C(=O)C2C=C3OCOC3=CC1=2)C(O)=O" "?" "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)" "KYGZCKSPAKDVKC-UHFFFAOYSA-N" FALSE FALSE 525 3 4 "147-24-0" "DTXSID4020537" "Diphenhydramine hydrochloride" "EPA_DSSTox" "CN(C)CCOC(C1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3" "ZZVUWRFHKOJYTH-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "147-47-7" "DTXSID0025070" "1,2-Dihydro-2,2,4-trimethylquinoline" "EPA_DSSTox" "CC1=CC(C)(C)NC2C=CC=CC1=2" "?" "InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3" "ZNRLMGFXSPUZNR-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "147-61-5" "DTXSID20163560" "Pentoxyl" "EPA_DSSTox" "CC1NC(=O)NC(=O)C=1CO" "?" "InChI=1S/C6H8N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h9H,2H2,1H3,(H2,7,8,10,11)" "XBAVGYMDOXCWQU-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "147-84-2" "DTXSID3045017" "Ditiocarb" "EPA_DSSTox" "CCN(CC)C(S)=S" "?" "InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)" "LMBWSYZSUOEYSN-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "1470-35-5" NA NA "Public_CrossChecked" "O=C1C(C2C=CC=CC=2)C(=O)C2C=C(Br)C=CC1=2" "?" "InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H" "QFLZIWVSQDZLNW-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "1470-37-7" NA NA "Public_CrossChecked" "O=C1C(C2C=CC=CC=2)C(=O)C2C(Br)=CC=CC1=2" "?" "InChI=1S/C15H9BrO2/c16-11-8-4-7-10-13(11)15(18)12(14(10)17)9-5-2-1-3-6-9/h1-8,12H" "XBAPWQXUHHXVQL-UHFFFAOYSA-N" FALSE FALSE 745 3 4 "1470-94-6" "DTXSID0051732" "Indan-5-ol" "EPA_DSSTox" "OC1=CC2CCCC=2C=C1" "?" "InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2" "PEHSSTUGJUBZBI-UHFFFAOYSA-N" FALSE TRUE 3250 3 5 "1471-51-8" "DTXSID90163592" "1,3-Propanediol, 2-butyl-2-ethyl-, dicarbamate" "EPA_DSSTox" "CCCCC(COC(N)=O)(COC(N)=O)CC" "?" "InChI=1S/C11H22N2O4/c1-3-5-6-11(4-2,7-16-9(12)14)8-17-10(13)15/h3-8H2,1-2H3,(H2,12,14)(H2,13,15)" "OAUQNCDVPLLEAH-UHFFFAOYSA-N" FALSE FALSE 662 3 4 "1471-52-9" "DTXSID50163593" "1,3-Propanediol, 2,2-dimethyl-, dicarbamate" "EPA_DSSTox" "CC(C)(COC(N)=O)COC(N)=O" "?" "InChI=1S/C7H14N2O4/c1-7(2,3-12-5(8)10)4-13-6(9)11/h3-4H2,1-2H3,(H2,8,10)(H2,9,11)" "NTJIXQIWOUPKIF-UHFFFAOYSA-N" FALSE TRUE 2508 3 5 "147126-62-3" NA NA "Public_CrossChecked" "CC(C)C1CCC(C)CC1OC(=O)C1OC(O)CS1" "?" "InChI=1S/C14H24O4S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14-15H,4-7H2,1-3H3" "KXKDZLRTIFHOHW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "147150-35-4" "DTXSID8034372" "Cloransulam-methyl" "EPA_DSSTox" "COC(=O)C1C=CC=C(Cl)C=1NS(=O)(=O)C1N=C2C=C(F)N=C(OCC)N2N=1" "?" "InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3" "BIKACRYIQSLICJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "147160-51-8" "DTXSID60163600" "1H-Pyrazole-1-carboxamide, N,N'-1,6-hexanediylbis(3(or 5)-methyl-" "EPA_DSSTox" "CC1C=CN(N=1)C(=O)NCCCCCCNC(=O)N1C=CC(C)=N1" "?" "InChI=1S/C16H24N6O2/c1-13-7-11-21(19-13)15(23)17-9-5-3-4-6-10-18-16(24)22-12-8-14(2)20-22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,23)(H,18,24)" "XSBHTRGQLMDQHV-UHFFFAOYSA-N" FALSE TRUE 4850 3 5 "147160-52-9" "DTXSID20163601" "1H-Pyrazole-1-carboxamide, N,N'-1,4-butanediylbis(3(or 5)-methyl-" "EPA_DSSTox" "CC1C=CN(N=1)C(=O)NCCCCNC(=O)N1C=CC(C)=N1" "?" "InChI=1S/C14H20N6O2/c1-11-5-9-19(17-11)13(21)15-7-3-4-8-16-14(22)20-10-6-12(2)18-20/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,21)(H,16,22)" "WJIOHMVWGVGWJW-UHFFFAOYSA-N" FALSE TRUE 4600 3 5 "14731-78-3" NA NA "Public_CrossChecked" "CCOC(=O)C=CC1C=CC2OCOC=2C=1" "?" "InChI=1S/C12H12O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3-7H,2,8H2,1H3" "PTMOFMXIIKUMTA-UHFFFAOYSA-N" FALSE FALSE 948 3 4 "147315-50-2" "DTXSID4051299" "2-(4,6-Diphenyl-s-triazin-2-yl)-5-hexyloxyphenol" "EPA_DSSTox" "CCCCCCOC1=CC(O)=C(C=C1)C1N=C(N=C(N=1)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3" "LEVFXWNQQSSNAC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14733-73-4" "DTXSID50163679" "2-Benzoxazolinone, 5-bromo-" "EPA_DSSTox" "O=C1NC2C=C(Br)C=CC=2O1" "?" "InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)" "DMHTZWJRUUOALC-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "14733-77-8" "DTXSID80163682" "2-Benzoxazolinone, 5-amino-" "EPA_DSSTox" "NC1=CC2NC(=O)OC=2C=C1" "?" "InChI=1S/C7H6N2O2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)" "GJXXUHGUCBUXSL-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "14734-96-4" NA NA "Public_CrossChecked" "CCOP(=O)(OCC)SCSC1C=C(Cl)C=CC=1Cl" "?" "InChI=1S/C11H15Cl2O3PS2/c1-3-15-17(14,16-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3" "XMAFPZUDTPVTRC-UHFFFAOYSA-N" TRUE FALSE 38 1 2 "14736-30-2" NA NA "Public_CrossChecked" "CCc1cc(=O)c2ccccc2o1" "?" "InChI=1S/C11H10O2/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8/h3-7H,2H2,1H3" "KTVKQTNGWVJHFL-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "1474-80-2" "DTXSID7074535" "P,P-Diamidodiphosphoric acid, N,N,N',N'-tetramethyl-, diethyl ester" "EPA_DSSTox" "CN(C)P(=O)(OP(=O)(OCC)OCC)N(C)C" "?" "InChI=1S/C8H22N2O5P2/c1-7-13-17(12,14-8-2)15-16(11,9(3)4)10(5)6/h7-8H2,1-6H3" "AOZOQYULWUHLSQ-UHFFFAOYSA-N" TRUE FALSE 3.8 1 1 "14745-61-0" "DTXSID80163723" "Coumarin, 3-chloro-7-hydroxy-4-methyl-, bis(4-chlorobutyl)phosphate" "EPA_DSSTox" "CC1=C(Cl)C(=O)OC2C=C(C=CC=21)OP(=O)(OCCCCCl)OCCCCCl" "?" "InChI=1S/C18H22Cl3O6P/c1-13-15-7-6-14(12-16(15)26-18(22)17(13)21)27-28(23,24-10-4-2-8-19)25-11-5-3-9-20/h6-7,12H,2-5,8-11H2,1H3" "MPSBJALJTVPVHN-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "14759-04-7" NA NA "Public_CrossChecked" "CN1CCCCC1CCN1C2=CC(=CC=C2SC2C=CC=CC1=2)OC" "?" "InChI=1S/C21H26N2OS/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3" "QOJDAWZHQLNKDR-UHFFFAOYSA-N" FALSE FALSE 1130 3 4 "14759-05-8" NA NA "Public_CrossChecked" "CN1CCCCC1CCN1C2C=C(C=CC=2SC2C=CC=CC1=2)OC(C)C" "?" "InChI=1S/C23H30N2OS/c1-17(2)26-19-11-12-23-21(16-19)25(20-9-4-5-10-22(20)27-23)15-13-18-8-6-7-14-24(18)3/h4-5,9-12,16-18H,6-8,13-15H2,1-3H3" "ZDRKGFWEZAYCKH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1476-98-8" NA NA "Public_CrossChecked" "CCC1CN2CCC1CC2C(O)C1C=CN=C2C=CC(=CC=12)OC" "Cl" "InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3" "LJOQGZACKSYWCH-UHFFFAOYSA-N" FALSE FALSE 369 2 4 "14763-60-1" "DTXSID80163763" "4-Hydroxyphenyl methyl sulfone" "EPA_DSSTox" "CS(=O)(=O)C1C=CC(O)=CC=1" "?" "InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3" "KECCFSZFXLAGJS-UHFFFAOYSA-N" FALSE TRUE 3160 3 5 "14763-62-3" "DTXSID4041496" "4-(Methylsulfonyl)-3,5-xylenol" "EPA_DSSTox" "CC1C=C(O)C=C(C)C=1S(C)(=O)=O" "?" "InChI=1S/C9H12O3S/c1-6-4-8(10)5-7(2)9(6)13(3,11)12/h4-5,10H,1-3H3" "GRBGKIGVRUXTSK-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "14765-30-1" "DTXSID4041818" "2-sec-Butylcyclohexanone" "EPA_DSSTox" "CC(CC)C1CCCCC1=O" "?" "InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3" "RQXTZKGDMNIWJF-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "14769-73-4" "DTXSID4023206" "Levamisole" "EPA_DSSTox" "C1C(N=C2SCCN21)C1C=CC=CC=1" "?" "InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2" "HLFSDGLLUJUHTE-UHFFFAOYSA-N" FALSE FALSE 480 2 4 "1477-19-6" "DTXSID2061721" "Methanone, (2-ethyl-3-benzofuranyl)(4-hydroxyphenyl)-" "EPA_DSSTox" "CCC1OC2C=CC=CC=2C=1C(=O)C1C=CC(O)=CC=1" "?" "InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3" "RFRXIWQYSOIBDI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1477-79-8" NA NA "Public_CrossChecked" "CC1C=CC=CC=1C(O)(C(C)CN(C)C)C1C=CC=CC=1" "Cl" "InChI=1S/C19H25NO/c1-15-10-8-9-13-18(15)19(21,16(2)14-20(3)4)17-11-6-5-7-12-17/h5-13,16,21H,14H2,1-4H3" "LCYZTFHPPZFVSC-UHFFFAOYSA-N" FALSE FALSE 185 2 3 "1478-61-1" "DTXSID7037717" "Bisphenol AF" "EPA_DSSTox" "OC1C=CC(=CC=1)C(C1C=CC(O)=CC=1)(C(F)(F)F)C(F)(F)F" "?" "InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H" "ZFVMWEVVKGLCIJ-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "14788-97-7" NA NA "Public_CrossChecked" "O=S(C(Cl)C(Cl)Cl)C(Cl)C(Cl)Cl" "?" "InChI=1S/C4H4Cl6OS/c5-1(6)3(9)12(11)4(10)2(7)8/h1-4H" "VAVXWXRPWYSVME-UHFFFAOYSA-N" FALSE FALSE 75 2 3 "148-01-6" "DTXSID6042521" "Zoalene" "EPA_DSSTox" "CC1C(=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O)C(N)=O" "?" "InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)" "ZEFNOZRLAWVAQF-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "148-18-5" "DTXSID3022956" "Sodium diethyldithiocarbamate" "EPA_DSSTox" "CCN(CC)C(S)=S" "[Na+]" "InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)" "LMBWSYZSUOEYSN-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "148-24-3" "DTXSID5020730" "8-Hydroxyquinoline" "EPA_DSSTox" "OC1=CC=CC2C=CC=NC=21" "?" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "MCJGNVYPOGVAJF-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "148-69-6" "DTXSID5051735" "3-(Ethyl(3-methylphenyl)amino)propanenitrile" "EPA_DSSTox" "CC1C=C(C=CC=1)N(CCC#N)CC" "?" "InChI=1S/C12H16N2/c1-3-14(9-5-8-13)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,9H2,1-2H3" "NPCCPMHHNIOSHL-UHFFFAOYSA-N" FALSE TRUE 3710 3 5 "148-72-1" "DTXSID80883277" "2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S,4R)-, nitrate (1:1)" "EPA_DSSTox" "CCC1C(COC1=O)CC1=CN=CN1C" "O[N+]([O-])=O" "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3" "QCHFTSOMWOSFHM-UHFFFAOYSA-N" FALSE FALSE 911 3 4 "148-79-8" "DTXSID0021337" "Thiabendazole" "EPA_DSSTox" "C1=NC(=CS1)C1NC2C=CC=CC=2N=1" "?" "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" "WJCNZQLZVWNLKY-UHFFFAOYSA-N" FALSE TRUE 2080 3 5 "148-82-3" "DTXSID6020804" "Melphalan" "EPA_DSSTox" "NC(CC1C=CC(=CC=1)N(CCCl)CCCl)C(O)=O" "?" "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)" "SGDBTWWWUNNDEQ-UHFFFAOYSA-N" TRUE FALSE 11.2 1 2 "148-97-0" "DTXSID3047215" "1-Hydroxy-2-oxo-1-phenylhydrazine" "EPA_DSSTox" "ON(N=O)C1C=CC=CC=1" "?" "InChI=1S/C6H6N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,10H" "DAHPIMYBWVSMKQ-UHFFFAOYSA-N" FALSE FALSE 490 2 4 "14814-09-6" "DTXSID7044479" "3-(Triethoxysilyl)propane-1-thiol" "EPA_DSSTox" "CCO[Si](CCCS)(OCC)OCC" "?" "InChI=1S/C9H22O3SSi/c1-4-10-14(11-5-2,12-6-3)9-7-8-13/h13H,4-9H2,1-3H3" "DCQBZYNUSLHVJC-UHFFFAOYSA-N" FALSE TRUE 6108 4 5 "14816-18-3" "DTXSID8034324" "Phoxim" "EPA_DSSTox" "CCOP(=S)(ON=C(C#N)C1C=CC=CC=1)OCC" "?" "InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3" "ATROHALUCMTWTB-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "14816-20-7" "DTXSID9057979" "Chlorphoxim" "EPA_DSSTox" "CCOP(=S)(ON=C(C#N)C1=CC=CC=C1Cl)OCC" "?" "InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3" "GQKRUMZWUHSLJF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "14817-09-5" "DTXSID70163893" "Decimemide" "EPA_DSSTox" "CCCCCCCCCCOC1C(=CC(=CC=1OC)C(N)=O)OC" "?" "InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)" "REYUZOLYIOQRIG-UHFFFAOYSA-N" FALSE FALSE 1650 3 4 "1483-72-3" "DTXSID60883679" "Iodonium, diphenyl-, chloride (1:1)" "EPA_DSSTox" "C1=CC=CC=C1[I+]C1C=CC=CC=1" "[Cl-]" "InChI=1S/C12H10I/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/q+1" "OZLBDYMWFAHSOQ-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "14838-15-4" "DTXSID4023466" "Phenylpropanolamine" "EPA_DSSTox" "CC(N)C(O)C1C=CC=CC=1" "?" "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3" "DLNKOYKMWOXYQA-UHFFFAOYSA-N" FALSE FALSE 1490 3 4 "14845-06-8" "DTXSID60163988" "3,5-Pyrazolidinedione, 1,2-diphenyl-4-ethyl-" "EPA_DSSTox" "CCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C17H16N2O2/c1-2-15-16(20)18(13-9-5-3-6-10-13)19(17(15)21)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3" "BZURJIFHGLBOSK-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "14845-08-0" NA NA "Public_CrossChecked" "CC(C)C1C(=O)N(C2=CC=CC=C2)N(C2=CC=C(O)C=C2)C1=O" "?" "InChI=1S/C18H18N2O3/c1-12(2)16-17(22)19(13-6-4-3-5-7-13)20(18(16)23)14-8-10-15(21)11-9-14/h3-12,16,21H,1-2H3" "FUJCEKJBRZNYBQ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "148504-51-2" "DTXSID10164001" "Ripisartan" "EPA_DSSTox" "CC1=NC(CCC)=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2N=NNN=2)C2=NC(=O)NN12" "?" "InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)" "OLJAPHMBAMBVKL-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "14852-17-6" "DTXSID8065824" "1,2-Ethanediamine, phosphate" "EPA_DSSTox" "OP(O)(O)=O" "C(CN)N" "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" "NBIIXXVUZAFLBC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "14858-73-2" NA NA "Public_CrossChecked" "CCCCC(COC(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C17H34O3/c1-5-9-11-15(7-3)13-19-17(18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3" "PXTQQOLKZBLYDY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1486-39-1" "DTXSID90164029" "Phosphorotrithioic acid, S,S,S-triethyl ester" "EPA_DSSTox" "CCSP(=O)(SCC)SCC" "?" "InChI=1S/C6H15OPS3/c1-4-9-8(7,10-5-2)11-6-3/h4-6H2,1-3H3" "QFMPBAKJJSEBRR-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "14860-53-8" "DTXSID3029732" "Phosphonic acid, (1-hydroxyethylidene)bis-, tetrapotassium salt" "EPA_DSSTox" "CC(O)(P(O)(O)=O)P(O)(O)=O" "[K+].[K+].[K+].[K+]" "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)" "DBVJJBKOTRCVKF-UHFFFAOYSA-N" FALSE FALSE 520 3 4 "14860-89-0" "DTXSID40164034" "Benzenemethanol, alpha,alpha-dimethyl-3-(1-methylethyl)- (9CI)" "EPA_DSSTox" "CC(C)(O)C1=CC(=CC=C1)C(C)C" "?" "InChI=1S/C12H18O/c1-9(2)10-6-5-7-11(8-10)12(3,4)13/h5-9,13H,1-4H3" "GCFSLINNKUVOJH-UHFFFAOYSA-N" FALSE TRUE 6000 4 5 "14861-06-4" NA NA "Public_CrossChecked" "CC=CC(=O)OC=C" "?" "InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3" "IYNRVIKPUTZSOR-UHFFFAOYSA-N" FALSE TRUE 6500 4 5 "14863-40-2" "DTXSID80164038" "Benzimidazole, 6-chloro-5-methyl-2-(trifluoromethyl)-" "EPA_DSSTox" "CC1C=C2NC(=NC2=CC=1Cl)C(F)(F)F" "?" "InChI=1S/C9H6ClF3N2/c1-4-2-6-7(3-5(4)10)15-8(14-6)9(11,12)13/h2-3H,1H3,(H,14,15)" "SOBDKTOQKNSWOS-UHFFFAOYSA-N" FALSE FALSE 55 2 3 "14863-50-4" "DTXSID40164039" "Benzimidazole, 4,6-dichloro-5,7-dinitro-2-(trifluoromethyl)-" "EPA_DSSTox" "[O-][N+](=O)C1C(Cl)=C2N=C(NC2=C(C=1Cl)[N+]([O-])=O)C(F)(F)F" "?" "InChI=1S/C8HCl2F3N4O4/c9-1-3-4(15-7(14-3)8(11,12)13)6(17(20)21)2(10)5(1)16(18)19/h(H,14,15)" "FKOIDCFHGAGTEE-UHFFFAOYSA-N" FALSE FALSE 117 2 3 "149-29-1" "DTXSID2021101" "Patulin" "EPA_DSSTox" "OC1OCC=C2OC(=O)C=C21" "?" "InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2" "ZRWPUFFVAOMMNM-UHFFFAOYSA-N" TRUE FALSE 27.79 1 2 "149-30-4" "DTXSID1020807" "2-Mercaptobenzothiazole" "EPA_DSSTox" "SC1=NC2C=CC=CC=2S1" "?" "InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)" "YXIWHUQXZSMYRE-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "149-32-6" "DTXSID6043919" "Erythritol" "EPA_DSSTox" "OC(CO)C(O)CO" "?" "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2" "UNXHWFMMPAWVPI-UHFFFAOYSA-N" FALSE TRUE 13100 4 5 "149-44-0" "DTXSID7027120" "Sodium hydroxymethanesulfinate" "EPA_DSSTox" "OCS(O)=O" "[Na+]" "InChI=1S/CH4O3S/c2-1-5(3)4/h2H,1H2,(H,3,4)" "SBGKURINHGJRFN-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "149-57-5" "DTXSID9025293" "2-Ethylhexanoic acid" "EPA_DSSTox" "CCCCC(CC)C(O)=O" "?" "InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)" "OBETXYAYXDNJHR-UHFFFAOYSA-N" FALSE TRUE 2043 3 5 "149-64-4" "DTXSID1022718" "Butylscopolammonium bromide" "EPA_DSSTox" "CCCC[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1" "[Br-]" "InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1" "YBCNXCRZPWQOBR-UHFFFAOYSA-N" FALSE FALSE 1040 3 4 "149-74-6" "DTXSID6029173" "Dichloromethylphenylsilane" "EPA_DSSTox" "C[Si](Cl)(Cl)C1C=CC=CC=1" "?" "InChI=1S/C7H8Cl2Si/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3" "GNEPOXWQWFSSOU-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1490-04-6" "DTXSID8029650" "Menthol" "EPA_DSSTox" "CC(C)C1CCC(C)CC1O" "?" "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3" "NOOLISFMXDJSKH-UHFFFAOYSA-N" FALSE TRUE 2046 3 5 "14901-07-6" "DTXSID9025451" "4-(2,6,6-Trimethyl-cyclohex-1-enyl)-but-3-en-2-one" "EPA_DSSTox" "CC1CCCC(C)(C)C=1C=CC(C)=O" "?" "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3" "PSQYTAPXSHCGMF-UHFFFAOYSA-N" FALSE TRUE 4590 3 5 "14901-08-7" "DTXSID2057574" "Cycasin" "EPA_DSSTox" "C[N+]([O-])=NCOC1OC(CO)C(O)C(O)C1O" "?" "InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3" "YHLRMABUJXBLCK-UHFFFAOYSA-N" FALSE FALSE 270 2 3 "1491-41-4" "DTXSID2042193" "Naftalofos" "EPA_DSSTox" "CCOP(=O)(ON1C(=O)C2C=CC=C3C=CC=C(C3=2)C1=O)OCC" "?" "InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3" "QNSIFYWAPWSAIJ-UHFFFAOYSA-N" FALSE FALSE 70 2 3 "1491-59-4" "DTXSID3040691" "Oxymetazoline" "EPA_DSSTox" "CC1C(O)=C(C=C(C)C=1CC1NCCN=1)C(C)(C)C" "?" "InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)" "WYWIFABBXFUGLM-UHFFFAOYSA-N" TRUE FALSE 0.8 1 1 "14919-77-8" "DTXSID0045412" "Benserazide hydrochloride" "EPA_DSSTox" "NC(CO)C(=O)NNCC1=CC=C(O)C(O)=C1O" "Cl" "InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)" "BNQDCRGUHNALGH-UHFFFAOYSA-N" FALSE TRUE 5300 4 5 "1492-02-0" "DTXSID6023103" "Glybuzole" "EPA_DSSTox" "CC(C)(C)C1=NN=C(NS(=O)(=O)C2C=CC=CC=2)S1" "?" "InChI=1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)" "NMWQEPCLNXHPDX-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "14929-11-4" "DTXSID8057647" "Cholesolvin" "EPA_DSSTox" "CC(C)(OC1C=CC(Cl)=CC=1)C(=O)OCCCOC(=O)C(C)(C)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3" "JLRNKCZRCMIVKA-UHFFFAOYSA-N" FALSE TRUE 7300 4 5 "1493-13-6" "DTXSID2044397" "Trifluoromethanesulfonic acid" "EPA_DSSTox" "OS(=O)(=O)C(F)(F)F" "?" "InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)" "ITMCEJHCFYSIIV-UHFFFAOYSA-N" FALSE FALSE 1605.3 3 4 "14938-42-2" "DTXSID00164257" "9,10-Anthraquinone-1,8-disulfonate dipotassium salt" "EPA_DSSTox" "OS(=O)(=O)C1=CC=CC2=C1C(=O)C1C(=CC=CC=1S(O)(=O)=O)C2=O" "[K+].[K+]" "InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)" "IJNPIHLZSZCGOC-UHFFFAOYSA-N" FALSE TRUE 15000 4 5 "149543-07-7" NA NA "Public_CrossChecked" "CCOC(=O)C1C(C(C(=O)OCCN2CCCCC2)C(C)=NC=1C)C1C=CC=C(C=1)[N+]([O-])=O" "Cl" "InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,21-22H,4-7,11-14H2,1-3H3" "WISXRBQDKZPIAN-UHFFFAOYSA-N" FALSE FALSE 363 2 4 "14959-86-5" "DTXSID10884777" "7-Dodecen-1-ol, acetate, (7Z)-" "EPA_DSSTox" "CCCCC=CCCCCCCOC(C)=O" "?" "InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3" "MUZGQHWTRUVFLG-UHFFFAOYSA-N" FALSE TRUE 13430 4 5 "1496-94-2" "DTXSID1061732" "Phosphine oxide, tripropyl-" "EPA_DSSTox" "CCCP(=O)(CCC)CCC" "?" "InChI=1S/C9H21OP/c1-4-7-11(10,8-5-2)9-6-3/h4-9H2,1-3H3" "SNZSAFILJOCMFM-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "14960-06-6" "DTXSID7041207" "beta-Alanine, N-(2-carboxyethyl)-N-dodecyl-, monosodium salt" "EPA_DSSTox" "CCCCCCCCCCCCN(CCC(O)=O)CCC(O)=O" "[Na+]" "InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)" "XYYUAOIALFMRGY-UHFFFAOYSA-N" FALSE TRUE 31300 4 5 "1497-39-8" NA NA "Public_CrossChecked" "CCP(=S)(OC1C=CC(Cl)=CC=1)OCC" "?" "InChI=1S/C10H14ClO2PS/c1-3-12-14(15,4-2)13-10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3" "JAHMRVWOLWTYID-UHFFFAOYSA-N" FALSE FALSE 95 2 3 "14974-71-1" NA NA "Public_CrossChecked" "C(SCC1CO1)C1CO1" "?" "InChI=1S/C6H10O2S/c1-5(7-1)3-9-4-6-2-8-6/h5-6H,1-4H2" "WISUILQECWFZCN-UHFFFAOYSA-N" TRUE FALSE 32 1 2 "1498-51-7" "DTXSID3027407" "Ethyl dichlorophosphate" "EPA_DSSTox" "CCOP(=O)(Cl)Cl" "?" "InChI=1S/C2H5Cl2O2P/c1-2-6-7(3,4)5/h2H2,1H3" "YZBOZNXACBQJHI-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "1498-64-2" "DTXSID6061733" "O-Ethyl dichlorothiophosphate" "EPA_DSSTox" "CCOP(=S)(Cl)Cl" "?" "InChI=1S/C2H5Cl2OPS/c1-2-5-6(3,4)7/h2H2,1H3" "SMODMOZAUKBGGM-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "14984-58-8" "DTXSID20164411" "Phosphoric acid, p-aminophenyl diethyl ester" "EPA_DSSTox" "CCOP(=O)(OC1C=CC(N)=CC=1)OCC" "?" "InChI=1S/C10H16NO4P/c1-3-13-16(12,14-4-2)15-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3" "BIZDCQFJAWUTAF-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "14984-68-0" "DTXSID5045413" "Cloperastine hydrochloride" "EPA_DSSTox" "ClC1C=CC(=CC=1)C(OCCN1CCCCC1)C1C=CC=CC=1" "Cl" "InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2" "FLNXBVJLPJNOSI-UHFFFAOYSA-N" FALSE FALSE 1986 3 4 "149877-41-8" "DTXSID5032525" "Bifenazate" "EPA_DSSTox" "COC1=CC=C(C=C1NNC(=O)OC(C)C)C1C=CC=CC=1" "?" "InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)" "VHLKTXFWDRXILV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "149961-52-4" "DTXSID3057981" "Dimoxystrobin" "EPA_DSSTox" "CON=C(C(=O)NC)C1=CC=CC=C1COC1=CC(C)=CC=C1C" "?" "InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)" "WXUZAHCNPWONDH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "149968-48-9" "DTXSID50772422" "N-[3-(Dimethylamino)propyl]docos-13-enamide" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C" "?" "InChI=1S/C27H54N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h11-12H,4-10,13-26H2,1-3H3,(H,28,30)" "AOKZLBCDXJYXOK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "149979-41-9" "DTXSID7034252" "Tepraloxydim" "EPA_DSSTox" "CCC(=NOCC=CCl)C1=C(O)CC(CC1=O)C1CCOCC1" "?" "InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3" "IOYNQIMAUDJVEI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "150-19-6" "DTXSID0022012" "3-Methoxyphenol" "EPA_DSSTox" "COC1C=C(O)C=CC=1" "?" "InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3" "ASHGTJPOSUFTGB-UHFFFAOYSA-N" FALSE FALSE 597 3 4 "150-38-9" "DTXSID7020556" "Trisodium ethylenediaminetetraacetate" "EPA_DSSTox" "OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" "KCXVZYZYPLLWCC-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "150-50-5" "DTXSID6024173" "Merphos" "EPA_DSSTox" "CCCCSP(SCCCC)SCCCC" "?" "InChI=1S/C12H27PS3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" "KLAPGAOQRZTCBI-UHFFFAOYSA-N" FALSE FALSE 910 3 4 "150-68-5" "DTXSID0020311" "Monuron" "EPA_DSSTox" "CN(C)C(=O)NC1C=CC(Cl)=CC=1" "?" "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" "BMLIZLVNXIYGCK-UHFFFAOYSA-N" FALSE FALSE 1053 3 4 "150-69-6" "DTXSID9020580" "Dulcin" "EPA_DSSTox" "CCOC1C=CC(=CC=1)NC(N)=O" "?" "InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)" "GGLIEWRLXDLBBF-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "150-76-5" "DTXSID4020828" "4-Methoxyphenol" "EPA_DSSTox" "COC1C=CC(O)=CC=1" "?" "InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" "NWVVVBRKAWDGAB-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "150-78-7" "DTXSID0022014" "Hydroquinone dimethyl ether" "EPA_DSSTox" "COC1C=CC(=CC=1)OC" "?" "InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3" "OHBQPCCCRFSCAX-UHFFFAOYSA-N" FALSE TRUE 3600 3 5 "150-86-7" "DTXSID1040586" "Phytol" "EPA_DSSTox" "CC(C)CCCC(C)CCCC(C)CCCC(C)=CCO" "?" "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3" "BOTWFXYSPFMFNR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1501-84-4" "DTXSID1047813" "Rimantadine hydrochloride" "EPA_DSSTox" "CC(N)C12CC3CC(C1)CC(C2)C3" "Cl" "InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3" "UBCHPRBFMUDMNC-UHFFFAOYSA-N" FALSE FALSE 640 3 4 "150114-71-9" "DTXSID2034330" "Aminopyralid" "EPA_DSSTox" "NC1=CC(Cl)=NC(C(O)=O)=C1Cl" "?" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "NIXXQNOQHKNPEJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "15037-58-8" "DTXSID60164531" "Carbamic acid, methyl-, 4-allyl-2-methoxyphenyl ester" "EPA_DSSTox" "COC1=CC(CC=C)=CC=C1OC(=O)NC" "?" "InChI=1S/C12H15NO3/c1-4-5-9-6-7-10(11(8-9)15-3)16-12(14)13-2/h4,6-8H,1,5H2,2-3H3,(H,13,14)" "XNYNXUUNDKTASA-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "15037-62-4" "DTXSID20164532" "Phosphorothioic acid, O,O-dimethyl O-thymyl ester" "EPA_DSSTox" "CC1C=CC(C(C)C)=C(C=1)OP(=S)(OC)OC" "?" "InChI=1S/C12H19O3PS/c1-9(2)11-7-6-10(3)8-12(11)15-16(17,13-4)14-5/h6-9H,1-5H3" "RBHCNTDVBLSWGQ-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "15037-64-6" "DTXSID80164533" "Phosphorothioic acid, O-(4-allyl-2-methoxyphenyl) O,O-dimethyl ester" "EPA_DSSTox" "COC1C=C(CC=C)C=CC=1OP(=S)(OC)OC" "?" "InChI=1S/C12H17O4PS/c1-5-6-10-7-8-11(12(9-10)13-2)16-17(18,14-3)15-4/h5,7-9H,1,6H2,2-4H3" "LQMFKTABFMOAHR-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "15037-65-7" NA NA "Public_CrossChecked" "CC=CC1=CC(OC)=C(C=C1)OP(=S)(OC)OC" "?" "InChI=1S/C12H17O4PS/c1-5-6-10-7-8-11(12(9-10)13-2)16-17(18,14-3)15-4/h5-9H,1-4H3" "MYGDLNKFLWQJJK-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "1504-74-1" NA NA "Public_CrossChecked" "COC1C=CC=CC=1C=CC=O" "?" "InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3" "KKVZAVRSVHUSPL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "150433-14-0" NA NA "Public_CrossChecked" "CN1CC2CN(CC=2C1)c1c(F)c2c(cc1F)c(=O)c(c[n]2C1CC1)C(O)=O" "CC(C(=O)O)O" "InChI=1S/C20H19F2N3O3/c1-23-5-10-7-24(8-11(10)6-23)18-15(21)4-13-17(16(18)22)25(12-2-3-12)9-14(19(13)26)20(27)28/h4,9,12H,2-3,5-8H2,1H3,(H,27,28)" "XEOJRRQNMZDMEK-UHFFFAOYSA-N" FALSE FALSE 1056 3 4 "1505-95-9" NA NA "Public_CrossChecked" "CC(C)C(CCN(C)C)(C(N)=O)C1C=CC=C2C=CC=CC2=1" "?" "InChI=1S/C19H26N2O/c1-14(2)19(18(20)22,12-13-21(3)4)17-11-7-9-15-8-5-6-10-16(15)17/h5-11,14H,12-13H2,1-4H3,(H2,20,22)" "XXFVRXJPEIBBEZ-UHFFFAOYSA-N" FALSE FALSE 1030 3 4 "1508-75-4" "DTXSID8045220" "Tropicamide" "EPA_DSSTox" "CCN(CC1C=CN=CC=1)C(=O)C(CO)C1C=CC=CC=1" "?" "InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3" "BGDKAVGWHJFAGW-UHFFFAOYSA-N" FALSE FALSE 865 3 4 "150824-47-8" "DTXSID8041080" "(E)-Nitenpyram" "EPA_DSSTox" "CCN(CC1=CN=C(Cl)C=C1)C(=C[N+]([O-])=O)NC" "?" "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3" "CFRPSFYHXJZSBI-UHFFFAOYSA-N" FALSE FALSE 1575 3 4 "151-05-3" "DTXSID3041877" "Dimethylbenzylcarbinyl acetate" "EPA_DSSTox" "CC(=O)OC(C)(C)CC1C=CC=CC=1" "?" "InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3" "FLUWAIIVLCVEKF-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "151-06-4" "DTXSID1047815" "Chlorphentermine hydrochloride" "EPA_DSSTox" "CC(C)(N)CC1C=CC(Cl)=CC=1" "Cl" "InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3" "ZCKAMNXUHHNZLN-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "151-41-7" "DTXSID0042088" "Lauryl sulfate" "EPA_DSSTox" "CCCCCCCCCCCCOS(O)(=O)=O" "?" "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)" "MOTZDAYCYVMXPC-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "151-50-8" "DTXSID0024268" "Potassium cyanide" "EPA_DSSTox" "C#N" "[K+]" "InChI=1S/CHN/c1-2/h1H" "LELOWRISYMNNSU-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "151-56-4" "DTXSID8020599" "Ethyleneimine" "EPA_DSSTox" "C1CN1" "?" "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2" "NOWKCMXCCJGMRR-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "151-67-7" "DTXSID4025371" "Halothane" "EPA_DSSTox" "FC(F)(F)C(Cl)Br" "?" "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H" "BCQZXOMGPXTTIC-UHFFFAOYSA-N" FALSE TRUE 5680 4 5 "1511-67-7" "DTXSID50164707" "Methylphosphonfluoridate" "EPA_DSSTox" "CP(O)(=O)F" "?" "InChI=1S/CH4FO2P/c1-5(2,3)4/h1H3,(H,3,4)" "XQGIZQWEZVJRDD-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "15112-89-7" "DTXSID00884786" "Silanetriamine, N,N,N',N',N'',N''-hexamethyl-" "EPA_DSSTox" "CN(C)[SiH](N(C)C)N(C)C" "?" "InChI=1S/C6H19N3Si/c1-7(2)10(8(3)4)9(5)6/h10H,1-6H3" "TWVSWDVJBJKDAA-UHFFFAOYSA-N" FALSE FALSE 594 3 4 "15121-11-6" "DTXSID60884787" "1,3,2-Dioxathiolane, 4-(chloromethyl)-, 2-oxide" "EPA_DSSTox" "O=S1OCC(CCl)O1" "?" "InChI=1S/C3H5ClO3S/c4-1-3-2-6-8(5)7-3/h3H,1-2H2" "RGDJXHLNJJZNGO-UHFFFAOYSA-N" TRUE FALSE NA 1 2 "15129-36-9" "DTXSID40164751" "1,6-Hexanediamine, N-((triethoxysilyl)methyl)-" "EPA_DSSTox" "CCO[Si](CNCCCCCCN)(OCC)OCC" "?" "InChI=1S/C13H32N2O3Si/c1-4-16-19(17-5-2,18-6-3)13-15-12-10-8-7-9-11-14/h15H,4-14H2,1-3H3" "RRQTYXHHYIJDFB-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "151327-04-7" "DTXSID20164759" "Pyrazolo(1,5-a)pyrimidin-7-amine, N-(2-(4-morpholinyl)ethyl)-5-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=NC2=CC=NN2C(NCCN2CCOCC2)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1" "?" "InChI=1S/C29H33N9O/c1-2-5-26-25(29(38-27(32-26)12-13-31-38)30-14-15-37-16-18-39-19-17-37)20-21-8-10-22(11-9-21)23-6-3-4-7-24(23)28-33-35-36-34-28/h3-4,6-13,30H,2,5,14-20H2,1H3,(H,33,34,35,36)" "TVDFPRLEYPSLOM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "151327-07-0" "DTXSID30164760" "Pyrazolo(1,5-a)pyrimidine, 7-chloro-5-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=NC2=CC=NN2C(Cl)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1" "?" "InChI=1S/C23H20ClN7/c1-2-5-20-19(22(24)31-21(26-20)12-13-25-31)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)23-27-29-30-28-23/h3-4,6-13H,2,5,14H2,1H3,(H,27,28,29,30)" "TXKVGHLYOXKZDO-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "151327-11-6" "DTXSID50164762" "Pyrazolo(1,5-a)pyrimidin-7-amine, 5-propyl-N-(2-(1-pyrrolidinyl)ethyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=NC2=CC=NN2C(NCCN2CCCC2)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1" "?" "InChI=1S/C29H33N9/c1-2-7-26-25(29(38-27(32-26)14-15-31-38)30-16-19-37-17-5-6-18-37)20-21-10-12-22(13-11-21)23-8-3-4-9-24(23)28-33-35-36-34-28/h3-4,8-15,30H,2,5-7,16-20H2,1H3,(H,33,34,35,36)" "OEGQOHAGTRCUML-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "151327-12-7" "DTXSID10164763" "Pyrazolo(1,5-a)pyrimidin-7-amine, 5-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=NC2=CC=NN2C(N)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1" "?" "InChI=1S/C23H22N8/c1-2-5-20-19(22(24)31-21(26-20)12-13-25-31)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)23-27-29-30-28-23/h3-4,6-13H,2,5,14,24H2,1H3,(H,27,28,29,30)" "YNQMEWUGNXUQCV-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "15148-80-8" NA NA "Public_CrossChecked" "CC1C=CC(Cl)=C(C=1)OCC(O)CNC(C)(C)C" "?" "InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3" "HQIRNZOQPUAHHV-UHFFFAOYSA-N" FALSE FALSE 518 3 4 "1515-76-0" NA NA "Public_CrossChecked" "CC(=O)OC=CC=C" "?" "InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3" "NMQQBXHZBNUXGJ-UHFFFAOYSA-N" FALSE FALSE 710 3 4 "1516-01-4" "DTXSID8073263" "2,4-Hexadienenitrile" "EPA_DSSTox" "CC=CC=CC#N" "?" "InChI=1S/C6H7N/c1-2-3-4-5-6-7/h2-5H,1H3" "NYKHMTWWXWMMHN-UHFFFAOYSA-N" FALSE FALSE 712 3 4 "1516-67-2" "DTXSID20164815" "Phosphorazidothioic acid, O,O-diethyl ester" "EPA_DSSTox" "CCOP(=S)(N=[N+]=N)OCC" "?" "InChI=1S/C4H11N3O2PS/c1-3-8-10(11,7-6-5)9-4-2/h5H,3-4H2,1-2H3/q+1" "WBXGVUKJXUEHNY-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "15165-67-0" "DTXSID0034851" "Dichlorprop-P" "EPA_DSSTox" "CC(OC1C=CC(Cl)=CC=1Cl)C(O)=O" "?" "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)" "MZHCENGPTKEIGP-UHFFFAOYSA-N" FALSE FALSE 567 3 4 "151789-06-9" "DTXSID8029860" "1-Propanamine, 3-(C11-14-isoalkyloxy) derivs., C13-rich" "EPA_DSSTox" "CC(C)CCCCCCCCCCOCCCN" "?" "InChI=1S/C16H35NO/c1-16(2)12-9-7-5-3-4-6-8-10-14-18-15-11-13-17/h16H,3-15,17H2,1-2H3" "CUFBDUDYFHCIOH-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "15180-03-7" "DTXSID0045414" "Alcuronium chloride" "EPA_DSSTox" "C=CC[N+]12CC(=CCO)C3CC1C1(CC2)C2C3=CN3C4C(=CN2C2C=CC=CC1=2)C1CC2C4(CC[N+]2(CC1=CCO)CC=C)C1C=CC=CC3=1 |c:23,t:19|" "[Cl-].[Cl-]" "InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13?,30-14?,33-25-,34-26-" "MUQUYTSLDVKIOF-LHAUVHEISA-N" TRUE FALSE 27.6 1 2 "15180-47-9" "DTXSID60164879" "Ethanamine, N-ethyl-N-((triethoxysilyl)methyl)-" "EPA_DSSTox" "CCO[Si](CN(CC)CC)(OCC)OCC" "?" "InChI=1S/C11H27NO3Si/c1-6-12(7-2)11-16(13-8-3,14-9-4)15-10-5/h6-11H2,1-5H3" "UMXXGDJOCQSQBV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "152-02-3" "DTXSID9023205" "Levallorphan" "EPA_DSSTox" "C=CCN1CCC23CCCCC2C1CC1C=CC(O)=CC3=1" "?" "InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2" "OZYUPQUCAUTOBP-UHFFFAOYSA-N" FALSE FALSE 949 3 4 "152-11-4" "DTXSID2034095" "Verapamil hydrochloride" "EPA_DSSTox" "CC(C)C(CCCN(C)CCC1C=CC(OC)=C(C=1)OC)(C#N)C1=CC(OC)=C(C=C1)OC" "Cl" "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3" "SGTNSNPWRIOYBX-UHFFFAOYSA-N" FALSE FALSE 108 2 3 "152-16-9" "DTXSID0042373" "Schradan" "EPA_DSSTox" "CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C" "?" "InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3" "SZKKRCSOSQAJDE-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "152-20-5" "DTXSID90164928" "O,O,S-Trimethyl phosphorothioate" "EPA_DSSTox" "CSP(=O)(OC)OC" "?" "InChI=1S/C3H9O3PS/c1-5-7(4,6-2)8-3/h1-3H3" "WTUNGUOZHBRADH-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "152-62-5" "DTXSID1022974" "Dydrogesterone" "EPA_DSSTox" "CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C" "?" "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3" "JGMOKGBVKVMRFX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "152-72-7" "DTXSID2022541" "Acenocoumarol" "EPA_DSSTox" "CC(=O)CC(C1=C(O)C2=CC=CC=C2OC1=O)C1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3" "VABCILAOYCMVPS-UHFFFAOYSA-N" FALSE FALSE 513 3 4 "15206-55-0" "DTXSID9065867" "Benzeneacetic acid, .alpha.-oxo-, methyl ester" "EPA_DSSTox" "COC(=O)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3" "YLHXLHGIAMFFBU-UHFFFAOYSA-N" FALSE TRUE 6800 4 5 "15208-16-9" NA NA "Public_CrossChecked" "CNC1N=C(NC2=CC(=C(C=CC3C=CC(=CC=3S(O)(=O)=O)NC3N=C(NC)N=C(N=3)N(CCO)CCO)C=C2)S(O)(=O)=O)N=C(N=1)N(CCO)CCO" "?" "InChI=1S/C30H40N12O10S2/c1-31-25-35-27(39-29(37-25)41(9-13-43)10-14-44)33-21-7-5-19(23(17-21)53(47,48)49)3-4-20-6-8-22(18-24(20)54(50,51)52)34-28-36-26(32-2)38-30(40-28)42(11-15-45)12-16-46/h3-8,17-18,43-46H,9-16H2,1-2H3,(H,47,48,49)(H,50,51,52)(H2,31,33,35,37,39)(H2,32,34,36,38,40)" "UOUOYXKZSNHRPC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "15214-89-8" "DTXSID5027770" "2-Acrylamido-2-methyl-1-propanesulfonic acid" "EPA_DSSTox" "CC(C)(CS(O)(=O)=O)NC(=O)C=C" "?" "InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)" "XHZPRMZZQOIPDS-UHFFFAOYSA-N" FALSE FALSE 1830 3 4 "15217-42-2" "DTXSID4065868" "1H-Benzotriazole, sodium salt" "EPA_DSSTox" "C1C=CC=C2NN=NC2=1" "[Na+]" "InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)" "QRUDEWIWKLJBPS-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "1522-41-4" "DTXSID70282119" "Ethyl 2-fluoroacetoacetate" "EPA_DSSTox" "CC(=O)C(F)C(=O)OCC" "?" "InChI=1S/C6H9FO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3" "SHTFQLHOTAJQRJ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1522-92-5" "DTXSID9024641" "3-Bromo-2,2-bis(bromomethyl)propanol" "EPA_DSSTox" "OCC(CBr)(CBr)CBr" "?" "InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2" "QEJPOEGPNIVDMK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15220-87-8" "DTXSID8049757" "Propylene pentamer" "EPA_DSSTox" "CC=CC=CC=CC=CC=CC=CC=C" "?" "InChI=1S/C15H18/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H,1H2,2H3" "CETJIWVTDUCJAH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "152264-27-2" "DTXSID90164983" "1,2,3-Benzotriazin-4(3H)-one, 6-(4-chlorophenoxy)-3-(3-pyridinylmethyl)-" "EPA_DSSTox" "O=C1C2C=C(C=CC=2N=NN1CC1C=NC=CC=1)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C19H13ClN4O2/c20-14-3-5-15(6-4-14)26-16-7-8-18-17(10-16)19(25)24(23-22-18)12-13-2-1-9-21-11-13/h1-11H,12H2" "WMAAGKMIAITZNY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "152264-48-7" "DTXSID50164984" "1H-Isoindole-1,3(2H)-dione, 5-(4-chlorophenoxy)-2-(3-pyridinylmethyl)-" "EPA_DSSTox" "O=C1C2C=C(C=CC=2C(=O)N1CC1C=NC=CC=1)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C20H13ClN2O3/c21-14-3-5-15(6-4-14)26-16-7-8-17-18(10-16)20(25)23(19(17)24)12-13-2-1-9-22-11-13/h1-11H,12H2" "OXPQKWYAWFKMRG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "152264-74-9" "DTXSID70164986" "Benzonitrile, 4,4'-((2,3-dihydro-1,3-dioxo-2-(3-pyridinylmethyl)-1H-isoindol-5-yl)imino)bis-" "EPA_DSSTox" "N#CC1C=CC(=CC=1)N(C1=CC2=C(C=C1)C(=O)N(CC1C=NC=CC=1)C2=O)C1C=CC(=CC=1)C#N" "?" "InChI=1S/C28H17N5O2/c29-15-19-3-7-22(8-4-19)33(23-9-5-20(16-30)6-10-23)24-11-12-25-26(14-24)28(35)32(27(25)34)18-21-2-1-13-31-17-21/h1-14,17H,18H2" "VIBWDLANWLFIBU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15245-44-0" NA NA "Public_CrossChecked" "[O-][N+](=O)C1=C(O)C(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O" "[Pb+2]" "InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H" "IXHMHWIBCIYOAZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15263-52-2" "DTXSID9058315" "Cartap hydrochloride" "EPA_DSSTox" "CN(C)C(CSC(N)=O)CSC(N)=O" "Cl" "InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)" "IRUJZVNXZWPBMU-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "15263-53-3" "DTXSID4044165" "Cartap" "EPA_DSSTox" "CN(C)C(CSC(N)=O)CSC(N)=O" "?" "InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)" "IRUJZVNXZWPBMU-UHFFFAOYSA-N" FALSE FALSE 225 2 3 "15267-95-5" "DTXSID3065871" "Silane, (chloromethyl)triethoxy-" "EPA_DSSTox" "CCO[Si](CCl)(OCC)OCC" "?" "InChI=1S/C7H17ClO3Si/c1-4-9-12(7-8,10-5-2)11-6-3/h4-7H2,1-3H3" "ZDOBWJOCPDIBRZ-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "15287-51-1" "DTXSID40165147" "2,4,5-Tribromoimidazole-1-n-butylcarboxylate" "EPA_DSSTox" "CCCCOC(=O)N1C(Br)=NC(Br)=C1Br" "?" "InChI=1S/C8H9Br3N2O2/c1-2-3-4-15-8(14)13-6(10)5(9)12-7(13)11/h2-4H2,1H3" "UXSDUYGMRLQRMS-UHFFFAOYSA-N" TRUE FALSE 44 1 2 "15299-99-7" "DTXSID5024211" "Napropamide" "EPA_DSSTox" "CC(OC1=CC=CC2C=CC=CC=21)C(=O)N(CC)CC" "?" "InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3" "WXZVAROIGSFCFJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "153-87-7" "DTXSID20165185" "Oxypertine" "EPA_DSSTox" "CC1NC2=CC(OC)=C(C=C2C=1CCN1CCN(CC1)C1C=CC=CC=1)OC" "?" "InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3" "XCWPUUGSGHNIDZ-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "1530-32-1" "DTXSID90883687" "Phosphonium, ethyltriphenyl-, bromide (1:1)" "EPA_DSSTox" "CC[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1" "[Br-]" "InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1" "GELSOTNVVKOYAW-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "15301-48-1" "DTXSID90165197" "Bezitramide [INN:BAN:DCF]" "EPA_DSSTox" "CCC(=O)N1C2C=CC=CC=2N(C2CCN(CCC(C#N)(C3C=CC=CC=3)C3C=CC=CC=3)CC2)C1=O" "?" "InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3" "FLKWNFFCSSJANB-UHFFFAOYSA-N" FALSE FALSE 141 2 3 "15302-91-7" "DTXSID9042122" "Mepiquat" "EPA_DSSTox" "C[N+]1(C)CCCCC1" "?" "InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3/q+1" "NNCAWEWCFVZOGF-UHFFFAOYSA-N" FALSE FALSE 270 2 3 "15307-79-6" "DTXSID3037208" "Diclofenac sodium" "EPA_DSSTox" "OC(=O)CC1C=CC=CC=1NC1C(Cl)=CC=CC=1Cl" "[Na+]" "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "DCOPUUMXTXDBNB-UHFFFAOYSA-N" FALSE FALSE 53 2 3 "15307-86-5" "DTXSID6022923" "Diclofenac" "EPA_DSSTox" "OC(=O)CC1C=CC=CC=1NC1C(Cl)=CC=CC=1Cl" "?" "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" "DCOPUUMXTXDBNB-UHFFFAOYSA-N" FALSE FALSE 62.5 2 3 "15307-93-4" "DTXSID90165213" "2,6-Dichloro-N-phenylaniline" "EPA_DSSTox" "ClC1C=CC=C(Cl)C=1NC1C=CC=CC=1" "?" "InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H" "HDUUZPLYVVQTKN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "15308-01-7" "DTXSID10165215" "2-Chloro-N-(2,6-dichlorophenyl)-N-phenylacetamide" "EPA_DSSTox" "O=C(CCl)N(C1C(Cl)=CC=CC=1Cl)C1C=CC=CC=1" "?" "InChI=1S/C14H10Cl3NO/c15-9-13(19)18(10-5-2-1-3-6-10)14-11(16)7-4-8-12(14)17/h1-8H,9H2" "BPEUHDIEZQWRGC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1531-95-9" "DTXSID20165221" "Cyclohexanol, 4-piperidino-" "EPA_DSSTox" "OC1CCC(CC1)N1CCCCC1" "?" "InChI=1S/C11H21NO/c13-11-6-4-10(5-7-11)12-8-2-1-3-9-12/h10-11,13H,1-9H2" "VHFKXROBNKLENX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1531-97-1" "DTXSID80165222" "Cyclohexanol, 4-piperidino-, propionate (ester)" "EPA_DSSTox" "CCC(=O)OC1CCC(CC1)N1CCCCC1" "?" "InChI=1S/C14H25NO2/c1-2-14(16)17-13-8-6-12(7-9-13)15-10-4-3-5-11-15/h12-13H,2-11H2,1H3" "KFECPCWZCXLLLD-UHFFFAOYSA-N" FALSE FALSE 1980 3 4 "15310-01-7" "DTXSID7041623" "Benodanil" "EPA_DSSTox" "O=C(NC1C=CC=CC=1)C1C=CC=CC=1I" "?" "InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)" "LJOZMWRYMKECFF-UHFFFAOYSA-N" FALSE TRUE 6400 4 5 "1532-00-9" "DTXSID30165272" "Isobutyric acid, 4-piperidinocyclohexyl ester" "EPA_DSSTox" "CC(C)C(=O)OC1CCC(CC1)N1CCCCC1" "?" "InChI=1S/C15H27NO2/c1-12(2)15(17)18-14-8-6-13(7-9-14)16-10-4-3-5-11-16/h12-14H,3-11H2,1-2H3" "HMSUAYWYBNPMCX-UHFFFAOYSA-N" FALSE TRUE 3150 3 5 "1532-06-5" "DTXSID70165276" "Cyclohexanecarboxylic acid, 4-piperidinocyclohexyl ester" "EPA_DSSTox" "O=C(OC1CCC(CC1)N1CCCCC1)C1CCCCC1" "?" "InChI=1S/C18H31NO2/c20-18(15-7-3-1-4-8-15)21-17-11-9-16(10-12-17)19-13-5-2-6-14-19/h15-17H,1-14H2" "QDAFVPZEOVJIJF-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "1532-12-3" "DTXSID50165279" "Benzoic acid, 3,4,5-trimethoxy-, 4-piperidinocyclohexyl ester" "EPA_DSSTox" "COC1=CC(=CC(OC)=C1OC)C(=O)OC1CCC(CC1)N1CCCCC1" "?" "InChI=1S/C21H31NO5/c1-24-18-13-15(14-19(25-2)20(18)26-3)21(23)27-17-9-7-16(8-10-17)22-11-5-4-6-12-22/h13-14,16-17H,4-12H2,1-3H3" "UNYOEMGZKJSZNF-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "1532-14-5" "DTXSID60165280" "Cyclohexanol, 4-piperidino-, p-nitrobenzoate (ester)" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)C(=O)OC1CCC(CC1)N1CCCCC1" "?" "InChI=1S/C18H24N2O4/c21-18(14-4-6-16(7-5-14)20(22)23)24-17-10-8-15(9-11-17)19-12-2-1-3-13-19/h4-7,15,17H,1-3,8-13H2" "RPEZKQMDZRGSNQ-UHFFFAOYSA-N" FALSE TRUE 3250 3 5 "153233-91-1" "DTXSID8034586" "Etoxazole" "EPA_DSSTox" "CCOC1C=C(C=CC=1C1COC(=N1)C1C(F)=CC=CC=1F)C(C)(C)C" "?" "InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3" "IXSZQYVWNJNRAL-UHFFFAOYSA-N" FALSE TRUE 4274 3 5 "15336-82-0" "DTXSID9051745" "5-Ethyl-1,3-diglycidyl-5-methylhydantoin" "EPA_DSSTox" "CCC1(C)C(=O)N(CC2CO2)C(=O)N1CC1CO1" "?" "InChI=1S/C12H18N2O4/c1-3-12(2)10(15)13(4-8-6-17-8)11(16)14(12)5-9-7-18-9/h8-9H,3-7H2,1-2H3" "JBBURRWEMSTGIX-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "15351-05-0" NA NA "Public_CrossChecked" "C[N+]1(CCC(C(N)=O)(C2C=CC=CC=2)C2C=CC=CC=2)CCCCCC1" "[I-]" "InChI=1S/C23H30N2O/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26)/p+1" "HDGFUOKLIQJQCS-UHFFFAOYSA-O" FALSE TRUE 2800 3 5 "153719-23-4" "DTXSID2034962" "Thiamethoxam" "EPA_DSSTox" "CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O" "?" "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3" "NWWZPOKUUAIXIW-UHFFFAOYSA-N" FALSE FALSE 1563 3 4 "153719-38-1" "DTXSID30447146" "N-(3-Methyl-3,6-dihydro-2H-1,3,5-oxadiazin-4-yl)nitramide" "EPA_DSSTox" "CN1COCN=C1N[N+]([O-])=O" "?" "InChI=1S/C4H8N4O3/c1-7-3-11-2-5-4(7)6-8(9)10/h2-3H2,1H3,(H,5,6)" "GAYLOVDFGKQKCJ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "15375-84-5" "DTXSID6042107" "Manganate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, disodium, (OC-6-21)-" "EPA_DSSTox" "OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O" "[Mn+2].[Na+].[Na+]" "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" "KCXVZYZYPLLWCC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15386-51-3" "DTXSID00165461" "RD 12869" "EPA_DSSTox" "CC1=CC(Cl)=C(NCCN(CC)CC)C2=CC=CN=C12" "?" "InChI=1S/C16H22ClN3/c1-4-20(5-2)10-9-19-16-13-7-6-8-18-15(13)12(3)11-14(16)17/h6-8,11,19H,4-5,9-10H2,1-3H3" "IJOHSTGWCOYEFR-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "15396-00-6" "DTXSID2065882" "Silane, (3-isocyanatopropyl)trimethoxy-" "EPA_DSSTox" "CO[Si](CCCN=C=O)(OC)OC" "?" "InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3" "FMGBDYLOANULLW-UHFFFAOYSA-N" FALSE FALSE 878 3 4 "154-21-2" "DTXSID3023215" "Lincomycin" "EPA_DSSTox" "CC(O)C(NC(=O)C1CC(CCC)CN1C)C1OC(SC)C(O)C(O)C1O" "?" "InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)" "OJMMVQQUTAEWLP-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "154-23-4" "DTXSID3022322" "Cianidanol" "EPA_DSSTox" "OC1CC2=C(C=C(O)C=C2O)OC1C1=CC(O)=C(O)C=C1" "?" "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" "PFTAWBLQPZVEMU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "154-82-5" "DTXSID2057651" "Simetride" "EPA_DSSTox" "COC1C=C(CCC)C=CC=1OCC(=O)N1CCN(CC1)C(=O)COC1=CC=C(CCC)C=C1OC" "?" "InChI=1S/C28H38N2O6/c1-5-7-21-9-11-23(25(17-21)33-3)35-19-27(31)29-13-15-30(16-14-29)28(32)20-36-24-12-10-22(8-6-2)18-26(24)34-4/h9-12,17-18H,5-8,13-16,19-20H2,1-4H3" "IMOLVSPMDGCLMB-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "15421-84-8" "DTXSID0045416" "Trapidil" "EPA_DSSTox" "CC1C=C(N2N=CN=C2N=1)N(CC)CC" "?" "InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3" "GSNOZLZNQMLSKJ-UHFFFAOYSA-N" FALSE FALSE 235 2 3 "15435-29-7" "DTXSID90165596" "Bromochlorophene" "EPA_DSSTox" "OC1=C(CC2=CC(Cl)=CC(Br)=C2O)C=C(Cl)C=C1Br" "?" "InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2" "TYBHZVUFOINFDV-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "15440-46-7" "DTXSID40165622" "4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((3-fluoro-4-methoxyphenoxy)acetyl)amino)-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))-" "EPA_DSSTox" "COC1C=CC(=CC=1F)OCC(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O" "[K+]" "InChI=1S/C17H19FN2O6S/c1-17(2)13(16(23)24)20-14(22)12(15(20)27-17)19-11(21)7-26-8-4-5-10(25-3)9(18)6-8/h4-6,12-13,15H,7H2,1-3H3,(H,19,21)(H,23,24)" "ZKUHGDJZDDWRHF-UHFFFAOYSA-N" FALSE TRUE 7000 4 5 "15440-48-9" "DTXSID00165623" "4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3,4-dichlorophenoxy)acetyl)amino)-3,3-dimethyl-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))-" "EPA_DSSTox" "CC1(C)SC2C(NC(=O)COC3=CC(Cl)=C(Cl)C=C3)C(=O)N2C1C(O)=O" "[K+]" "InChI=1S/C16H16Cl2N2O5S/c1-16(2)12(15(23)24)20-13(22)11(14(20)26-16)19-10(21)6-25-7-3-4-8(17)9(18)5-7/h3-5,11-12,14H,6H2,1-2H3,(H,19,21)(H,23,24)" "JNQCBLQCDPIDAG-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "15440-51-4" "DTXSID60165624" "4-Thia-1-azabicyclo(3.2.O)heptane-2-carboxylic acid, 6-(((3-chloro-4-methylphenoxy)acetyl)amino)-3,3-dimethyl-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))-" "EPA_DSSTox" "CC1C=CC(=CC=1Cl)OCC(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O" "[K+]" "InChI=1S/C17H19ClN2O5S/c1-8-4-5-9(6-10(8)18)25-7-11(21)19-12-14(22)20-13(16(23)24)17(2,3)26-15(12)20/h4-6,12-13,15H,7H2,1-3H3,(H,19,21)(H,23,24)" "YIMQCDFWIHPKED-UHFFFAOYSA-N" FALSE TRUE 2250 3 5 "15446-08-9" "DTXSID30165636" "4-(P-chlorophenylthio)butanol" "EPA_DSSTox" "OCCCCSC1C=CC(Cl)=CC=1" "?" "InChI=1S/C10H13ClOS/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6,12H,1-2,7-8H2" "QCOAGIKQNXMJSJ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "15457-05-3" "DTXSID7037553" "Fluorodifen" "EPA_DSSTox" "[O-][N+](=O)C1=CC(=CC=C1OC1C=CC(=CC=1)[N+]([O-])=O)C(F)(F)F" "?" "InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H" "HHMCAJWVGYGUEF-UHFFFAOYSA-N" FALSE TRUE 9000 4 5 "15458-87-4" "DTXSID40165667" "Cyclotrisilazane, 2,2,4,4,6,6-hexaethyl-" "EPA_DSSTox" "CC[Si]1(CC)N[Si](CC)(CC)N[Si](CC)(CC)N1" "?" "InChI=1S/C12H33N3Si3/c1-7-16(8-2)13-17(9-3,10-4)15-18(11-5,12-6)14-16/h13-15H,7-12H2,1-6H3" "DFQSCSITPYBDDC-UHFFFAOYSA-N" FALSE FALSE 1920 3 4 "1546-95-8" "DTXSID70165670" "Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-" "EPA_DSSTox" "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F" "?" "InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)" "JZHDEEOTEUVLHR-UHFFFAOYSA-N" FALSE FALSE 1440 3 4 "154619-51-9" NA NA "Public_CrossChecked" "CN1CCC2(C)C1N(C)C1C=CC(=CC2=1)OC(=O)NCCCCCCCCN1CC(C)OC(C)C1" "?" "InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)" "CJMJXTWMGXRFOM-UHFFFAOYSA-N" FALSE FALSE 56 2 3 "154619-56-4" NA NA "Public_CrossChecked" "CN1CCC2(C)C1N(C)C1=CC=C(C=C21)OC(=O)NCCCCCCCCN1CCOCC1" "?" "InChI=1S/C26H42N4O3/c1-26-12-15-28(2)24(26)29(3)23-11-10-21(20-22(23)26)33-25(31)27-13-8-6-4-5-7-9-14-30-16-18-32-19-17-30/h10-11,20,24H,4-9,12-19H2,1-3H3,(H,27,31)" "PLDHPJSOABLSHM-UHFFFAOYSA-N" TRUE FALSE 23 1 2 "154619-58-6" NA NA "Public_CrossChecked" "CN1CCN(CCCCCCCCNC(=O)OC2C=C3C(=CC=2)N(C)C2N(C)CCC32C)CC1" "?" "InChI=1S/C27H45N5O2/c1-27-13-16-30(3)25(27)31(4)24-12-11-22(21-23(24)27)34-26(33)28-14-9-7-5-6-8-10-15-32-19-17-29(2)18-20-32/h11-12,21,25H,5-10,13-20H2,1-4H3,(H,28,33)" "HQJQIXPHVJANRK-UHFFFAOYSA-N" TRUE FALSE 27.7 1 2 "154619-64-4" NA NA "Public_CrossChecked" "CN1CCC2(C)C1N(C)C1=CC=C(C=C21)OC(=O)NCCCCCCCCCCN1CCOCC1" "?" "InChI=1S/C28H46N4O3/c1-28-14-17-30(2)26(28)31(3)25-13-12-23(22-24(25)28)35-27(33)29-15-10-8-6-4-5-7-9-11-16-32-18-20-34-21-19-32/h12-13,22,26H,4-11,14-21H2,1-3H3,(H,29,33)" "VUNAAQIKHSGPRS-UHFFFAOYSA-N" TRUE FALSE 40 1 2 "154619-66-6" NA NA "Public_CrossChecked" "CN1CCC2(C)C1N(C)C1=CC=C(C=C21)OC(=O)NCCCCCCCCN1CCSCC1" "?" "InChI=1S/C26H42N4O2S/c1-26-12-15-28(2)24(26)29(3)23-11-10-21(20-22(23)26)32-25(31)27-13-8-6-4-5-7-9-14-30-16-18-33-19-17-30/h10-11,20,24H,4-9,12-19H2,1-3H3,(H,27,31)" "IOZXPBFEPUGENK-UHFFFAOYSA-N" TRUE FALSE 23.8 1 2 "154619-76-8" "DTXSID90165677" "Carbamic acid, (10-(diethylamino)decyl)-, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester, (3aS-cis)-" "EPA_DSSTox" "CN1CCC2(C)C1N(C)C1C=CC(=CC2=1)OC(=O)NCCCCCCCCCCN(CC)CC" "?" "InChI=1S/C28H48N4O2/c1-6-32(7-2)20-15-13-11-9-8-10-12-14-19-29-27(33)34-23-16-17-25-24(22-23)28(3)18-21-30(4)26(28)31(25)5/h16-17,22,26H,6-15,18-21H2,1-5H3,(H,29,33)" "XPYOTOILDHIUOE-UHFFFAOYSA-N" TRUE FALSE 14.1 1 2 "154619-86-0" "DTXSID50165678" "Carbamic acid, (8-(dipropylamino)octyl)-, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester, (3aS-cis)-" "EPA_DSSTox" "CN1CCC2(C)C1N(C)C1C=CC(=CC2=1)OC(=O)NCCCCCCCCN(CCC)CCC" "?" "InChI=1S/C28H48N4O2/c1-6-18-32(19-7-2)20-13-11-9-8-10-12-17-29-27(33)34-23-14-15-25-24(22-23)28(3)16-21-30(4)26(28)31(25)5/h14-15,22,26H,6-13,16-21H2,1-5H3,(H,29,33)" "UXCFQYWYUVLGBQ-UHFFFAOYSA-N" TRUE FALSE 18.28 1 2 "154619-91-7" "DTXSID10165679" "Carbamic acid, (10-(1-piperidinyl)decyl)-, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester, (3aS-cis)-" "EPA_DSSTox" "CN1CCC2(C)C1N(C)C1C=CC(=CC2=1)OC(=O)NCCCCCCCCCCN1CCCCC1" "?" "InChI=1S/C29H48N4O2/c1-29-17-22-31(2)27(29)32(3)26-16-15-24(23-25(26)29)35-28(34)30-18-11-8-6-4-5-7-9-12-19-33-20-13-10-14-21-33/h15-16,23,27H,4-14,17-22H2,1-3H3,(H,30,34)" "ALAWSQXXUIFMOD-UHFFFAOYSA-N" TRUE FALSE 15.3 1 2 "154702-15-5" NA NA "Public_CrossChecked" "CC(C)(C)NC(=O)C1C=CC(=CC=1)NC1N=C(NC2C=CC(=CC=2)C(=O)OCC(CCCC)CC)N=C(NC2C=CC(=CC=2)C(=O)OCC(CCCC)CC)N=1" "?" "InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)" "OSCJHTSDLYVCQC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15471-17-7" "DTXSID3044592" "3-(Pyridinium-1-yl)propane-1-sulfonate" "EPA_DSSTox" "OS(=O)(=O)CCC[N+]1C=CC=CC=1" "?" "InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2/p+1" "REEBJQTUIJTGAL-UHFFFAOYSA-O" FALSE TRUE NA 4 5 "154825-97-5" "DTXSID80394676" "METHYL 2-(4-BROMOPHENYL)-2,2-DIMETHYLACETATE" "EPA_DSSTox" "COC(=O)C(C)(C)C1C=CC(Br)=CC=1" "?" "InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3" "JTYDXPPFLQSEAQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "155-41-9" "DTXSID2040608" "Scopolamine methylbromide" "EPA_DSSTox" "C[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1" "[Br-]" "InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1" "LZCOQTDXKCNBEE-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "15503-86-3" "DTXSID4020747" "Isatidine" "EPA_DSSTox" "CC1CC(=CC)C(=O)OC2CC[N+]3([O-])CC=C(COC(=O)C1(O)CO)C32" "?" "InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3" "IDIMIWQPUHURPV-UHFFFAOYSA-N" TRUE FALSE 48 1 2 "15518-76-0" NA NA "Public_CrossChecked" "O=C1NC(=O)C2CC12C1C=CC(Cl)=CC=1" "?" "InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)" "YYGANUVABKDFDW-UHFFFAOYSA-N" FALSE FALSE 1550 3 4 "15520-10-2" "DTXSID5027772" "2-Methylpentanediamine" "EPA_DSSTox" "CC(CCCN)CN" "?" "InChI=1S/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3" "JZUHIOJYCPIVLQ-UHFFFAOYSA-N" FALSE FALSE 1690 3 4 "15520-11-3" "DTXSID8065907" "Peroxydicarbonic acid, C,C'-bis[4-(1,1-dimethylethyl)cyclohexyl] ester" "EPA_DSSTox" "CC(C)(C)C1CCC(CC1)OC(=O)OOC(=O)OC1CCC(CC1)C(C)(C)C" "?" "InChI=1S/C22H38O6/c1-21(2,3)15-7-11-17(12-8-15)25-19(23)27-28-20(24)26-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3" "NOBYOEQUFMGXBP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "15523-43-0" "DTXSID00165860" "Ethane, 1-(2-ethoxyethoxy)-2-(hexyloxy)-" "EPA_DSSTox" "CCCCCCOCCOCCOCC" "?" "InChI=1S/C12H26O3/c1-3-5-6-7-8-14-11-12-15-10-9-13-4-2/h3-12H2,1-2H3" "HQUNMWUTHYTUPO-UHFFFAOYSA-N" FALSE TRUE 4920 3 5 "1553-34-0" "DTXSID8045359" "Metixene hydrochloride" "EPA_DSSTox" "CN1CC(CC2C3C=CC=CC=3SC3C=CC=CC=32)CCC1" "Cl" "InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3" "MJFJKKXQDNNUJF-UHFFFAOYSA-N" FALSE FALSE 1460 3 4 "1553-60-2" "DTXSID0044107" "Ibufenac" "EPA_DSSTox" "CC(C)CC1C=CC(CC(O)=O)=CC=1" "?" "InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)" "CYWFCPPBTWOZSF-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "15536-01-3" NA NA "Public_CrossChecked" "COP(=O)(CC)OC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C9H12NO5P/c1-3-16(13,14-2)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3" "ANOLNVUBNLISAF-UHFFFAOYSA-N" TRUE FALSE 1.5 1 1 "15545-38-7" "DTXSID40165900" "4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(((4-methylphenoxy)acetyl)amino)-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))-" "EPA_DSSTox" "CC1C=CC(=CC=1)OCC(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O" "[K+]" "InChI=1S/C17H20N2O5S/c1-9-4-6-10(7-5-9)24-8-11(20)18-12-14(21)19-13(16(22)23)17(2,3)25-15(12)19/h4-7,12-13,15H,8H2,1-3H3,(H,18,20)(H,22,23)" "PSHRTKHMFMNJFD-UHFFFAOYSA-N" FALSE FALSE 1875 3 4 "15545-42-3" "DTXSID00165901" "4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((4-chloro-3-methylphenoxy)acetyl)amino)-3,3-dimethyl-7-oxo-, monopotassium salt, (2S-(2-alpha,5-alpha,6-beta))-" "EPA_DSSTox" "CC1C=C(C=CC=1Cl)OCC(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O" "[K+]" "InChI=1S/C17H19ClN2O5S/c1-8-6-9(4-5-10(8)18)25-7-11(21)19-12-14(22)20-13(16(23)24)17(2,3)26-15(12)20/h4-6,12-13,15H,7H2,1-3H3,(H,19,21)(H,23,24)" "UPALXUXRXFREQD-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "15545-48-9" "DTXSID8052853" "Chlorotoluron" "EPA_DSSTox" "CC1C=CC(=CC=1Cl)NC(=O)N(C)C" "?" "InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)" "JXCGFZXSOMJFOA-UHFFFAOYSA-N" FALSE TRUE 5800 4 5 "1555-58-4" "DTXSID2061773" "Propanenitrile, 3,3'-(methylimino)bis-" "EPA_DSSTox" "CN(CCC#N)CCC#N" "?" "InChI=1S/C7H11N3/c1-10(6-2-4-8)7-3-5-9/h2-3,6-7H2,1H3" "NPMCIHCQSNHBDX-UHFFFAOYSA-N" FALSE FALSE 890 3 4 "155601-30-2" "DTXSID20165928" "4,5-Diamino-1-(2-hydroxyethyl)pyrazole sulfate" "EPA_DSSTox" "NC1=C(N)C=NN1CCO" "S(O)(O)(=O)=O" "InChI=1S/C5H10N4O/c6-4-3-8-9(1-2-10)5(4)7/h3,10H,1-2,6-7H2" "KDBUTNSQYYLYOY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15574-96-6" "DTXSID6023490" "Pizotyline" "EPA_DSSTox" "CN1CCC(CC1)=C1C2=CC=CC=C2CCC2SC=CC=21" "?" "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3" "FIADGNVRKBPQEU-UHFFFAOYSA-N" FALSE FALSE 410 2 4 "1559-35-9" "DTXSID1041920" "2-(2-Ethylhexyloxy)ethanol" "EPA_DSSTox" "CCCCC(COCCO)CC" "?" "InChI=1S/C10H22O2/c1-3-5-6-10(4-2)9-12-8-7-11/h10-11H,3-9H2,1-2H3" "OHJYHAOODFPJOD-UHFFFAOYSA-N" FALSE TRUE 3080 3 5 "156-60-5" "DTXSID7024031" "(E)-1,2-Dichloroethylene" "EPA_DSSTox" "ClC=CCl" "?" "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H" "KFUSEUYYWQURPO-UHFFFAOYSA-N" FALSE FALSE 1235 3 4 "156-62-7" "DTXSID6020353" "Calcium cyanamide" "EPA_DSSTox" "NC#N" "[Ca+2]" "InChI=1S/CH2N2/c2-1-3/h2H2" "XZMCDFZZKTWFGF-UHFFFAOYSA-N" FALSE FALSE 158 2 3 "1561-48-4" "DTXSID70166046" "Nonane, 1,1,1,9-tetrachloro-" "EPA_DSSTox" "ClCCCCCCCCC(Cl)(Cl)Cl" "?" "InChI=1S/C9H16Cl4/c10-8-6-4-2-1-3-5-7-9(11,12)13/h1-8H2" "PVWUJBDIDCVQCR-UHFFFAOYSA-N" FALSE FALSE 370 2 4 "1562-00-1" "DTXSID7027413" "Sodium 2-hydroxyethanesulfonate" "EPA_DSSTox" "OCCS(O)(=O)=O" "[Na+]" "InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)" "SUMDYPCJJOFFON-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "15622-65-8" "DTXSID5045417" "Molindone hydrochloride" "EPA_DSSTox" "CC1NC2CCC(CN3CCOCC3)C(=O)C=2C=1CC" "Cl" "InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3" "KLPWJLBORRMFGK-UHFFFAOYSA-N" FALSE FALSE 261 2 3 "1563-67-3" "DTXSID3057985" "Decarbofuran" "EPA_DSSTox" "C/N=C(\O)/OC1=CC=CC2CC(C)OC1=2" "?" "InChI=1S/C11H13NO3/c1-7-6-8-4-3-5-9(10(8)14-7)15-11(13)12-2/h3-5,7H,6H2,1-2H3,(H,12,13)" "JTBBRGSSVACAJM-UHFFFAOYSA-N" TRUE FALSE 43 1 2 "1565-75-9" NA NA "Public_CrossChecked" "CCC(C)(O)C1C=CC=CC=1" "?" "InChI=1S/C10H14O/c1-3-10(2,11)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3" "XGLHYBVJPSZXIF-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "15662-33-6" "DTXSID0032574" "Ryanodine" "EPA_DSSTox" "CC(C)C1(O)C(OC(=O)C2=CC=CN2)C2(O)C3(O)C45OC(O)(CC2(C)C4(O)CCC(C)C5O)C31C" "?" "InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3" "JJSYXNQGLHBRRK-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "15667-63-7" NA NA "Public_CrossChecked" "CC(=O)OC(C=C)C#N" "?" "InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3" "MEHLEOUIWVWVBF-UHFFFAOYSA-N" TRUE FALSE 31.6 1 2 "15676-16-1" "DTXSID1042574" "(RS)-(+/-)-sulpiride" "EPA_DSSTox" "CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(N)(=O)=O" "?" "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)" "BGRJTUBHPOOWDU-UHFFFAOYSA-N" FALSE TRUE 9800 4 5 "1568-80-5" "DTXSID3051753" "3,3,3',3'-Tetramethyl-2,2',3,3'-tetrahydro-1,1'-spirobi[indene]-6,6'-diol" "EPA_DSSTox" "CC1(C)CC2(CC(C)(C)C3=CC=C(O)C=C23)C2C=C(O)C=CC1=2" "?" "InChI=1S/C21H24O2/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21/h5-10,22-23H,11-12H2,1-4H3" "SICLLPHPVFCNTJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "15686-83-6" "DTXSID5023538" "Pyrantel" "EPA_DSSTox" "CN1CCCN=C1C=CC1=CC=CS1" "?" "InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3" "YSAUAVHXTIETRK-UHFFFAOYSA-N" FALSE FALSE 170 2 3 "1569-01-3" "DTXSID5029217" "1-Propoxy-2-propanol" "EPA_DSSTox" "CCCOCC(C)O" "?" "InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3" "FENFUOGYJVOCRY-UHFFFAOYSA-N" FALSE TRUE 2490 3 5 "1569-02-4" "DTXSID1041267" "1-Ethoxy-2-propanol" "EPA_DSSTox" "CCOCC(C)O" "?" "InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3" "JOLQKTGDSGKSKJ-UHFFFAOYSA-N" FALSE TRUE 4400 3 5 "1570-64-5" "DTXSID5022510" "4-Chloro-2-methylphenol" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1O" "?" "InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" "RHPUJHQBPORFGV-UHFFFAOYSA-N" FALSE FALSE 1190 3 4 "15707-23-0" "DTXSID4047464" "3-Ethyl-2-methylpyrazine" "EPA_DSSTox" "CC1=NC=CN=C1CC" "?" "InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3" "LNIMMWYNSBZESE-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "15708-41-5" "DTXSID5027774" "Ethylenediaminetetraacetic acid ferric sodium salt" "EPA_DSSTox" "OC(=O)CN(CC(O)=O)CCN(CC(O)=O)CC(O)=O" "[Fe+3].[Na+]" "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" "KCXVZYZYPLLWCC-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "1571-33-1" "DTXSID2044399" "Phenylphosphonic acid" "EPA_DSSTox" "OP(O)(=O)C1C=CC=CC=1" "?" "InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" "QLZHNIAADXEJJP-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "157173-60-9" NA NA "Public_CrossChecked" "COC1C=CC(=CC=1)C1=CC2C=CC=CC=2OC1C1C=CC(=CC=1)OCCN1CCCCC1" "?" "InChI=1S/C29H31NO3/c1-31-25-13-9-22(10-14-25)27-21-24-7-3-4-8-28(24)33-29(27)23-11-15-26(16-12-23)32-20-19-30-17-5-2-6-18-30/h3-4,7-16,21,29H,2,5-6,17-20H2,1H3" "CLSQFRZGLVXJHC-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "1572-55-0" "DTXSID80883696" "1,8-Octanediamine, 4-(aminomethyl)-" "EPA_DSSTox" "NCC(CCCCN)CCCN" "?" "InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2" "HMJBXEZHJUYJQY-UHFFFAOYSA-N" FALSE FALSE 760 3 4 "15721-78-5" "DTXSID3029310" "4,4'-bis(1,1,3,3-Tetramethylbutyl)diphenylamine" "EPA_DSSTox" "CC(C)(C)CC(C)(C)C1C=CC(=CC=1)NC1C=CC(=CC=1)C(C)(C)CC(C)(C)C" "?" "InChI=1S/C28H43N/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)29-24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18,29H,19-20H2,1-10H3" "GQBHYWDCHSZDQU-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "15730-83-3" "DTXSID90166245" "Sulfanilic acid, compd. with 2-aminoethanol (1:1)" "EPA_DSSTox" "NC1=CC=C(C=C1)S(O)(=O)=O" "OCCN" "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" "HVBSAKJJOYLTQU-UHFFFAOYSA-N" FALSE TRUE 5380 4 5 "157309-18-7" "DTXSID10166247" "1H-Purine-2,6-dione, 3,7-dihydro-7-(2-(cyclohexylmethylamino)ethyl)-1,3-dimethyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)" "EPA_DSSTox" "CN(CCN1C=NC2=C1C(=O)N(C)C(=O)N2C)C1CCCCC1" "O[C@H]([C@@H](O)C(O)=O)C(O)=O" "InChI=1S/C16H25N5O2/c1-18(12-7-5-4-6-8-12)9-10-21-11-17-14-13(21)15(22)20(3)16(23)19(14)2/h11-12H,4-10H2,1-3H3" "CABVCHSHFCSWNL-UHFFFAOYSA-N" FALSE TRUE 2880 3 5 "15741-90-9" "DTXSID20166258" "Carbonic acid, 2,4-dinitrophenyl octyl ester" "EPA_DSSTox" "CCCCCCCCOC(=O)OC1C=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C15H20N2O7/c1-2-3-4-5-6-7-10-23-15(18)24-14-9-8-12(16(19)20)11-13(14)17(21)22/h8-9,11H,2-7,10H2,1H3" "PTZVTZJWTIHIEE-UHFFFAOYSA-N" FALSE FALSE 196 2 3 "15743-13-2" "DTXSID90166260" "Tetrachlorocyclopentene-2,4-dione" "EPA_DSSTox" "O=C1C(Cl)=C(Cl)C(=O)C1(Cl)Cl" "?" "InChI=1S/C5Cl4O2/c6-1-2(7)4(11)5(8,9)3(1)10" "QXHDKANPDPYPIC-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "1575-61-7" "DTXSID60166272" "Valeryl chloride, 5-chloro-" "EPA_DSSTox" "O=C(Cl)CCCCCl" "?" "InChI=1S/C5H8Cl2O/c6-4-2-1-3-5(7)8/h1-4H2" "SVNNWKWHLOJLOK-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1576-35-8" "DTXSID8051756" "Toluene-4-sulphonohydrazide" "EPA_DSSTox" "CC1=CC=C(C=C1)S(=O)(=O)NN" "?" "InChI=1S/C7H10N2O2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,8H2,1H3" "ICGLPKIVTVWCFT-UHFFFAOYSA-N" FALSE FALSE 283 2 3 "15763-48-1" NA NA "Public_CrossChecked" "CC1=CS/C(=C\C2SC=C(C)[N+]=2CCCCCCC)/N1CCCCCCC" "[I-]" "InChI=1S/C23H39N2S2/c1-5-7-9-11-13-15-24-20(3)18-26-22(24)17-23-25(21(4)19-27-23)16-14-12-10-8-6-2/h17-19H,5-16H2,1-4H3/q+1" "WDUDHDNQGNWNCF-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "15763-76-5" "DTXSID6047523" "Sodium 4-isopropylbenzenesulfonate" "EPA_DSSTox" "CC(C)C1C=CC(=CC=1)S(O)(=O)=O" "[Na+]" "InChI=1S/C9H12O3S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)" "CVLHGLWXLDOELD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "157859-20-6" "DTXSID10166323" "Tri-isopropyl silyl acrylate" "EPA_DSSTox" "CC(C)[Si](OC(=O)C=C)(C(C)C)C(C)C" "?" "InChI=1S/C12H24O2Si/c1-8-12(13)14-15(9(2)3,10(4)5)11(6)7/h8-11H,1H2,2-7H3" "PQSIXYSSKXAOFE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15826-16-1" "DTXSID70274019" "2-(Dodecyloxy)ethyl sodium sulfate" "EPA_DSSTox" "CCCCCCCCCCCCOCCOS(O)(=O)=O" "[Na+]" "InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)" "QTDIEDOANJISNP-UHFFFAOYSA-N" FALSE FALSE 1995 3 4 "15826-37-6" "DTXSID7044554" "Cromolyn sodium" "EPA_DSSTox" "OC(=O)C1=CC(=O)C2C(=CC=CC=2OCC(O)COC2=CC=CC3OC(=CC(=O)C=32)C(O)=O)O1" "[Na+].[Na+]" "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)" "IMZMKUWMOSJXDT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "15862-11-0" "DTXSID60166479" "N-Nitrosophenacetin" "EPA_DSSTox" "CC(=O)N(N=O)C1C=CC(=CC=1)OCC" "?" "InChI=1S/C10H12N2O3/c1-3-15-10-6-4-9(5-7-10)12(11-14)8(2)13/h4-7H,3H2,1-2H3" "ANFMPQMRMNEDCD-UHFFFAOYSA-N" TRUE FALSE 21 1 2 "15863-65-7" NA NA "Public_CrossChecked" "COP(=S)(OC(C)C)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C13H16NO4PS2/c1-9(2)18-19(20,17-3)21-8-14-12(15)10-6-4-5-7-11(10)13(14)16/h4-7,9H,8H2,1-3H3" "IGLNHDRBNYJMAY-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "15876-67-2" NA NA "Public_CrossChecked" "C[N+]1C=C(C=CC=1)OC(=O)N(C)CCCCCCN(C)C(=O)OC1C=[N+](C)C=CC=1" "[Br-].[Br-]" "InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2" "AHZBEVXBKNYXPU-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "15878-00-9" "DTXSID90166523" "1H-Pyrazole, 4-chloro- (9CI)" "EPA_DSSTox" "ClC1=CNN=C1" "?" "InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)" "BADSZRMNXWLUKO-UHFFFAOYSA-N" FALSE FALSE 527 3 4 "15878-08-7" "DTXSID50166524" "Pyrazole, 4-chloro-3-methyl-" "EPA_DSSTox" "CC1NN=CC=1Cl" "?" "InChI=1S/C4H5ClN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)" "LCDKUXJKMAFCTI-UHFFFAOYSA-N" FALSE FALSE 375 2 4 "15879-93-3" "DTXSID4020088" "Chloralose" "EPA_DSSTox" "OCC(O)C1OC2OC(OC2C1O)C(Cl)(Cl)Cl" "?" "InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2" "OJYGBLRPYBAHRT-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "158792-23-5" NA NA "Public_CrossChecked" "CC1C(OC(=O)C2C(OC)=C(C)C(O)=C(C)C=2C)=C(C)C(O)=C(C(=O)OC2=C(C)C(OC)=C(C(O)=O)C(C)=C2C)C=1C" "?" "InChI=1S/C32H36O10/c1-12-15(4)24(33)18(7)28(39-10)23(12)32(38)41-26-16(5)13(2)21(25(34)19(26)8)31(37)42-27-17(6)14(3)22(30(35)36)29(40-11)20(27)9/h33-34H,1-11H3,(H,35,36)" "UESGSZFVMHDIFM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "158836-71-6" NA NA "Public_CrossChecked" "CC(C1C=CC(=C(F)C=1)C1C=CC=CC=1)C(=O)OCCCCO[N+]([O-])=O" "?" "InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3" "DLWSRGHNJVLJAH-UHFFFAOYSA-N" FALSE FALSE 341 2 4 "1589-47-5" "DTXSID5049441" "2-Methoxy-1-propanol" "EPA_DSSTox" "COC(C)CO" "?" "InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3" "YTTFFPATQICAQN-UHFFFAOYSA-N" FALSE TRUE 5710 4 5 "1589-49-7" "DTXSID9073129" "Trimethylene glycol monomethyl ether" "EPA_DSSTox" "COCCCO" "?" "InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3" "JDFDHBSESGTDAL-UHFFFAOYSA-N" FALSE TRUE 5710 4 5 "15894-70-9" "DTXSID2065967" "Guanidine, N,N'''-1,6-hexanediylbis[N'-cyano-" "EPA_DSSTox" "[H]/N=C(\NC#N)/NCCCCCCN/C(/NC#N)=N/[H]" "?" "InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)" "YXZZOMVBHPCKMM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15911-11-2" "DTXSID10166585" "3-Isoxazolecarboxylic acid, 4-acetyl-5-methyl-, ethyl ester" "EPA_DSSTox" "CC(=O)C1C(=NOC=1C)C(=O)OCC" "?" "InChI=1S/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3" "KABXFHWGNZLDTD-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "15911-15-6" "DTXSID70166586" "Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4-dimethyl-6-phenyl-" "EPA_DSSTox" "CC1=NN(C(=O)C2=NOC(C)=C12)C1C=CC=CC=1" "?" "InChI=1S/C13H11N3O2/c1-8-11-9(2)18-15-12(11)13(17)16(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3" "YNMXHASRQBEXMM-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "159264-96-7" NA NA "Public_CrossChecked" "CC1CC2=CC(=CC=C2O1)C(=O)CCC1C=CC=CC=1" "?" "InChI=1S/C18H18O2/c1-13-11-16-12-15(8-10-18(16)20-13)17(19)9-7-14-5-3-2-4-6-14/h2-6,8,10,12-13H,7,9,11H2,1H3" "BIDJZAWEWJHSNW-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "1593-27-7" NA NA "Public_CrossChecked" "CCP(=S)(OC1C=CC(Cl)=CC=1Cl)OCC" "?" "InChI=1S/C10H13Cl2O2PS/c1-3-13-15(16,4-2)14-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3" "CFMXHMRTOXUWQI-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "1593-77-7" "DTXSID5041019" "Dodemorph" "EPA_DSSTox" "CC1CN(CC(C)O1)C1CCCCCCCCCCC1" "?" "InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3" "JMXKCYUTURMERF-UHFFFAOYSA-N" FALSE TRUE 2645 3 5 "15932-80-6" "DTXSID3051757" "Pulegone" "EPA_DSSTox" "CC(C)=C1CCC(C)CC1=O" "?" "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3" "NZGWDASTMWDZIW-UHFFFAOYSA-N" FALSE FALSE 470 2 4 "159325-45-8" "DTXSID60717849" "(2alpha,3alpha,8xi,9xi,14xi,16beta)-16-(Pyrrolidin-1-yl)-2,3-epoxyandrostan-17-one" "EPA_DSSTox" "CC12CCC3C(CCC4CC5OC5CC43C)C1CC(C2=O)N1CCCC1" "?" "InChI=1S/C23H35NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-20H,3-13H2,1-2H3" "ZZMJTNMGPPBIOY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "15942-48-0" "DTXSID00166655" "Carbamic acid, methyl-, 2-chloro-5-tert-pentylphenyl ester" "EPA_DSSTox" "CCC(C)(C)C1=CC(OC(=O)NC)=C(Cl)C=C1" "?" "InChI=1S/C13H18ClNO2/c1-5-13(2,3)9-6-7-10(14)11(8-9)17-12(16)15-4/h6-8H,5H2,1-4H3,(H,15,16)" "BBRASQCNDLKYHM-UHFFFAOYSA-N" FALSE FALSE 75 2 3 "1596-09-4" "DTXSID80166693" "Phenol, 2-cyclohexyl-4-methyl-" "EPA_DSSTox" "CC1=CC(C2CCCCC2)=C(O)C=C1" "?" "InChI=1S/C13H18O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3" "GTLMTHAWEBRMGI-UHFFFAOYSA-N" FALSE FALSE 1871 3 4 "1596-84-5" "DTXSID9020370" "Daminozide" "EPA_DSSTox" "CN(C)NC(=O)CCC(O)=O" "?" "InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)" "NOQGZXFMHARMLW-UHFFFAOYSA-N" FALSE TRUE 8400 4 5 "15972-60-8" "DTXSID1022265" "Alachlor" "EPA_DSSTox" "COCN(C(=O)CCl)C1C(CC)=CC=CC=1CC" "?" "InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" "XCSGPAVHZFQHGE-UHFFFAOYSA-N" FALSE FALSE 790 3 4 "15980-15-1" "DTXSID0065985" "1,4-Oxathiane" "EPA_DSSTox" "C1CSCCO1" "?" "InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2" "JBYHSSAVUBIJMK-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "15992-13-9" "DTXSID00166771" "Intrazole" "EPA_DSSTox" "O=C(C1C=CC(Cl)=CC=1)N1C=C(CC2=NNN=N2)C2C=CC=CC1=2" "?" "InChI=1S/C17H12ClN5O/c18-13-7-5-11(6-8-13)17(24)23-10-12(9-16-19-21-22-20-16)14-3-1-2-4-15(14)23/h1-8,10H,9H2,(H,19,20,21,22)" "ZDHHGGFQZRPUSN-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "16006-72-7" "DTXSID20166793" "3-Pyrazolin-5-one, 4-butyl-1,2-diphenyl-3-hydroxy-, benzoate (ester)" "EPA_DSSTox" "CCCCC1=C(OC(=O)C2C=CC=CC=2)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C26H24N2O3/c1-2-3-19-23-24(29)27(21-15-9-5-10-16-21)28(22-17-11-6-12-18-22)25(23)31-26(30)20-13-7-4-8-14-20/h4-18H,2-3,19H2,1H3" "MIVNCMFURGSPBC-UHFFFAOYSA-N" FALSE TRUE 2198 3 5 "16006-74-9" "DTXSID40166795" "Phenylbutazone trimethylgallate" "EPA_DSSTox" "CCCCC1=C(OC(=O)C2=CC(OC)=C(OC)C(=C2)OC)N(C2C=CC=CC=2)N(C1=O)C1C=CC=CC=1" "?" "InChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3" "LAVQJQXAUQINRC-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "16006-75-0" "DTXSID00166796" "Benzoic acid, 3,4,5-trimethoxy-, ester with 1,2-diphenyl-3-hydroxy-4-(3-oxobutyl)-3-pyrazolin-5-one" "EPA_DSSTox" "CC(=O)CCC1=C(OC(=O)C2=CC(OC)=C(OC)C(=C2)OC)N(C2C=CC=CC=2)N(C1=O)C1C=CC=CC=1" "?" "InChI=1S/C29H28N2O7/c1-19(32)15-16-23-27(33)30(21-11-7-5-8-12-21)31(22-13-9-6-10-14-22)28(23)38-29(34)20-17-24(35-2)26(37-4)25(18-20)36-3/h5-14,17-18H,15-16H2,1-4H3" "NPACHMXGQKWFIO-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "160194-28-5" "DTXSID60700211" "Triethyl{[1-(triethylsilyl)but-3-yn-1-yl]oxy}silane" "EPA_DSSTox" "CC[Si](CC)(CC)C(CC#C)O[Si](CC)(CC)CC" "?" "InChI=1S/C16H34OSi2/c1-8-15-16(18(9-2,10-3)11-4)17-19(12-5,13-6)14-7/h1,16H,9-15H2,2-7H3" "IKKJQPSGUKHHKU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1603-40-3" "DTXSID3051759" "2-Amino-3-methylpyridine" "EPA_DSSTox" "CC1C=CC=NC=1N" "?" "InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)" "RGDQRXPEZUNWHX-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "1603-41-4" "DTXSID4029220" "5-Methylpyridin-2-amine" "EPA_DSSTox" "CC1=CC=C(N)N=C1" "?" "InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)" "CMBSSVKZOPZBKW-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "16033-21-9" "DTXSID50166862" "3-Methyl-1-phenyltriazene" "EPA_DSSTox" "C/N=N/NC1C=CC=CC=1" "?" "InChI=1S/C7H9N3/c1-8-10-9-7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)" "MPEZFYGMDYORDA-UHFFFAOYSA-N" FALSE FALSE 420 2 4 "16034-77-8" "DTXSID2023149" "Iocetamic acid" "EPA_DSSTox" "CC(=O)N(CC(C)C(O)=O)C1=C(I)C=C(I)C(N)=C1I" "?" "InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)" "GSVQIUGOUKJHRC-UHFFFAOYSA-N" FALSE TRUE 7100 4 5 "16051-77-7" "DTXSID9023176" "Isosorbide mononitrate" "EPA_DSSTox" "[O-][N+](=O)OC1COC2C(O)COC12" "?" "InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2" "YWXYYJSYQOXTPL-UHFFFAOYSA-N" FALSE TRUE 2010 3 5 "16055-33-7" "DTXSID00884867" "Quinolinium, 1-ethyl-2-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-, iodide (1:1)" "EPA_DSSTox" "CC[N+]1=C2C=CC=CC2=CC=C1/C=C1\SC2C=CC=CC=2N\1C" "[I-]" "InChI=1S/C20H19N2S/c1-3-22-16(13-12-15-8-4-5-9-17(15)22)14-20-21(2)18-10-6-7-11-19(18)23-20/h4-14H,3H2,1-2H3/q+1" "FSOAORRRECZDNM-UHFFFAOYSA-N" FALSE TRUE 2240 3 5 "1606-76-4" "DTXSID3073268" "Thiazole, 2-nitro-" "EPA_DSSTox" "[O-][N+](=O)C1=NC=CS1" "?" "InChI=1S/C3H2N2O2S/c6-5(7)3-4-1-2-8-3/h1-2H" "ALNUOSXDMYFQNQ-UHFFFAOYSA-N" FALSE FALSE 137 2 3 "16066-38-9" "DTXSID2051762" "Dipropyl peroxydicarbonate" "EPA_DSSTox" "CCCOC(=O)OOC(=O)OCCC" "?" "InChI=1S/C8H14O6/c1-3-5-11-7(9)13-14-8(10)12-6-4-2/h3-6H2,1-2H3" "YPVDWEHVCUBACK-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "16069-36-6" "DTXSID30884870" "Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, eicosahydro-" "EPA_DSSTox" "C1COC2CCCCC2OCCOCCOC2CCCCC2OCCO1" "?" "InChI=1S/C20H36O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h17-20H,1-16H2" "BBGKDYHZQOSNMU-UHFFFAOYSA-N" FALSE FALSE 176 2 3 "16078-71-0" "DTXSID5073406" "1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester" "EPA_DSSTox" "CCOC(=O)C1C=NN(C=1N)C1C=CC=CC=1" "?" "InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3" "AYJIUOZKKTUKKD-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "16079-88-2" "DTXSID3032591" "Bromo-3-chloro-5,5-dimethylhydantoin" "EPA_DSSTox" "CC1(C)C(=O)N(Cl)C(=O)N1Br" "?" "InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3" "PIEXCQIOSMOEOU-UHFFFAOYSA-N" FALSE FALSE 1390 3 4 "1609-06-9" "DTXSID8073269" "Guanidine, N'-cyano-N,N-dimethyl-" "EPA_DSSTox" "[H]/N=C(\NC#N)/N(C)C" "?" "InChI=1S/C4H8N4/c1-8(2)4(6)7-3-5/h1-2H3,(H2,6,7)" "TUYAIZHPVZJKIN-UHFFFAOYSA-N" FALSE TRUE 3840 3 5 "1609-47-8" "DTXSID2051764" "Diethyl dicarbonate" "EPA_DSSTox" "CCOC(=O)OC(=O)OCC" "?" "InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3" "FFYPMLJYZAEMQB-UHFFFAOYSA-N" FALSE FALSE 850 3 4 "16090-02-1" "DTXSID0027777" "Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt" "EPA_DSSTox" "OS(=O)(=O)C1C=C(C=CC=1C=CC1=CC=C(C=C1S(O)(=O)=O)NC1N=C(N=C(NC2C=CC=CC=2)N=1)N1CCOCC1)NC1N=C(N=C(NC2C=CC=CC=2)N=1)N1CCOCC1" "[Na+].[Na+]" "InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)" "YGUMVDWOQQJBGA-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "1610-17-9" "DTXSID0037493" "Atraton" "EPA_DSSTox" "CCNC1N=C(N=C(NC(C)C)N=1)OC" "?" "InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" "PXWUKZGIHQRDHL-UHFFFAOYSA-N" FALSE FALSE 1465 3 4 "1610-18-0" "DTXSID6022341" "Prometon" "EPA_DSSTox" "COC1N=C(NC(C)C)N=C(NC(C)C)N=1" "?" "InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" "ISEUFVQQFVOBCY-UHFFFAOYSA-N" FALSE FALSE 503 3 4 "1610-29-3" NA NA "Public_CrossChecked" "CCC=C(C)CO" "?" "InChI=1S/C6H12O/c1-3-4-6(2)5-7/h4,7H,3,5H2,1-2H3" "KIKXGIRAIYTCRB-UHFFFAOYSA-N" FALSE TRUE 4920 3 5 "161050-58-4" "DTXSID3032628" "Methoxyfenozide" "EPA_DSSTox" "COC1=CC=CC(C(=O)NN(C(=O)C2C=C(C)C=C(C)C=2)C(C)(C)C)=C1C" "?" "InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)" "QCAWEPFNJXQPAN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "16110-51-3" "DTXSID4022860" "Cromolyn" "EPA_DSSTox" "OC(=O)C1=CC(=O)C2C(=CC=CC=2OCC(O)COC2=CC=CC3OC(=CC(=O)C=32)C(O)=O)O1" "?" "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)" "IMZMKUWMOSJXDT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "16118-49-3" "DTXSID7041756" "Carbetamide" "EPA_DSSTox" "CCNC(=O)C(C)OC(=O)NC1C=CC=CC=1" "?" "InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)" "AMRQXHFXNZFDCH-UHFFFAOYSA-N" FALSE TRUE 11000 4 5 "161193-03-9" NA NA "Public_CrossChecked" "CC(=O)OC(CCSC)C(O)=O" "?" "InChI=1S/C7H12O4S/c1-5(8)11-6(7(9)10)3-4-12-2/h6H,3-4H2,1-2H3,(H,9,10)" "UTGWZXSWRKCSSY-UHFFFAOYSA-N" FALSE TRUE 2340 3 5 "1613-17-8" "DTXSID2049680" "N,N-dimethyloctadecylamine hydrochloride" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCN(C)C" "Cl" "InChI=1S/C20H43N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-20H2,1-3H3" "NAPSCFZYZVSQHF-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "16131-53-6" "DTXSID2066014" "Morpholine, 4,4'-tetrathiobis-" "EPA_DSSTox" "C1COCCN1SSSSN1CCOCC1" "?" "InChI=1S/C8H16N2O2S4/c1-5-11-6-2-9(1)13-15-16-14-10-3-7-12-8-4-10/h1-8H2" "YBYVZXAEQRHBPY-UHFFFAOYSA-N" FALSE TRUE 4800 3 5 "16142-27-1" "DTXSID9049039" "3-Morpholinosydnonimine hydrochloride" "EPA_DSSTox" "NC1=C[N+](=NO1)N1CCOCC1" "[Cl-]" "InChI=1S/C6H11N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5H,1-4,7H2/q+1" "XZYRDNUZENBYFI-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "16143-18-3" "DTXSID7066015" "Benzoxazole, 2-[4-(2-[1,1'-biphenyl]-4-ylethenyl)phenyl]-5-(1,1-dimethylethyl)-" "EPA_DSSTox" "CC(C)(C)C1C=C2N=C(OC2=CC=1)C1C=CC(C=CC2C=CC(=CC=2)C2C=CC=CC=2)=CC=1" "?" "InChI=1S/C31H27NO/c1-31(2,3)27-19-20-29-28(21-27)32-30(33-29)26-17-13-23(14-18-26)10-9-22-11-15-25(16-12-22)24-7-5-4-6-8-24/h4-21H,1-3H3" "SZWQPAIKUHNUMM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "16146-62-6" "DTXSID90167156" "Carbamic acid, methyl-, 2,2-dimethyl-8-chromanyl ester" "EPA_DSSTox" "CC1(C)CCC2C=CC=C(OC(=O)NC)C=2O1" "?" "InChI=1S/C13H17NO3/c1-13(2)8-7-9-5-4-6-10(11(9)17-13)16-12(15)14-3/h4-6H,7-8H2,1-3H3,(H,14,15)" "XAMLYVOKCFEFDG-UHFFFAOYSA-N" TRUE FALSE 3 1 1 "16154-78-2" NA NA "Public_CrossChecked" "CC1=CC=C2C(=C1)C1CCCC3NCCN2C=13" "Cl" "InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3" "IWVRVEIKCBFZNF-UHFFFAOYSA-N" FALSE TRUE 2060 3 5 "161559-34-8" "DTXSID10167193" "1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(3-(methylphenylamino)propyl)-" "EPA_DSSTox" "CN(CCCN1C=NC2=C1C(=O)N(C)C(=O)N2C)C1C=CC=CC=1" "?" "InChI=1S/C17H21N5O2/c1-19(13-8-5-4-6-9-13)10-7-11-22-12-18-15-14(22)16(23)21(3)17(24)20(15)2/h4-6,8-9,12H,7,10-11H2,1-3H3" "KKHFRAFPESRGGD-UHFFFAOYSA-N" FALSE FALSE 1639 3 4 "161599-46-8" "DTXSID40167207" "2',3'-Di-O-acetyl-5'-deoxy-5-fluorocytidine" "EPA_DSSTox" "CC1OC(C(OC(C)=O)C1OC(C)=O)N1C=C(F)C(N)=NC1=O" "?" "InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)" "NWJBWNIUGNXJGO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "161798-03-4" "DTXSID90447849" "Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate" "EPA_DSSTox" "CC1N=C(SC=1C(=O)OCC)C1C=C(C=O)C(=CC=1)OCC(C)C" "?" "InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3" "AIQMFFCWDAIGNV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "16212-28-5" "DTXSID9021681" "Trichloropropenenitrile" "EPA_DSSTox" "N#CC(Cl)=C(Cl)Cl" "?" "InChI=1S/C3Cl3N/c4-2(1-7)3(5)6" "RIMSDWNIRWMXBC-UHFFFAOYSA-N" FALSE FALSE 62.5 2 3 "16219-75-3" "DTXSID1025306" "5-Ethylidene-2-norbornene" "EPA_DSSTox" "CC=C1CC2CC1C=C2" "?" "InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3" "OJOWICOBYCXEKR-UHFFFAOYSA-N" FALSE TRUE 2276 3 5 "16219-99-1" "DTXSID4021052" "4-Nitrosomethylaminopyridine" "EPA_DSSTox" "CN(N=O)C1=CC=NC=C1" "?" "InChI=1S/C6H7N3O/c1-9(8-10)6-2-4-7-5-3-6/h2-5H,1H3" "CNXCLASNZDZCBC-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "1622-32-8" "DTXSID5061825" "2-Chloro-ethanesulfonyl chloride" "EPA_DSSTox" "O=S(=O)(Cl)CCCl" "?" "InChI=1S/C2H4Cl2O2S/c3-1-2-7(4,5)6/h1-2H2" "VHCSBTPOPKFYIU-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "1622-62-4" "DTXSID7023065" "Flunitrazepam" "EPA_DSSTox" "CN1C2C=CC(=CC=2C(=NCC1=O)C1=CC=CC=C1F)[N+]([O-])=O" "?" "InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3" "PPTYJKAXVCCBDU-UHFFFAOYSA-N" FALSE FALSE 415 2 4 "16227-10-4" "DTXSID2042484" "Triazbutil" "EPA_DSSTox" "CCCCN1C=NN=C1" "?" "InChI=1S/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3" "ZOMKCDYJHAQMCU-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "16227-12-6" "DTXSID10167350" "1H-1,2,4-Triazole, 4-phenyl-" "EPA_DSSTox" "C1=NN=CN1C1C=CC=CC=1" "?" "InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-6-9-10-7-11/h1-7H" "YAHHNSBXSDGEFB-UHFFFAOYSA-N" FALSE FALSE 134 2 3 "1623-14-9" "DTXSID70862718" "Ethyl dihydrogen phosphate" "EPA_DSSTox" "CCOP(O)(O)=O" "?" "InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)" "ZJXZSIYSNXKHEA-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "16231-76-8" "DTXSID90167358" "GC 10284" "EPA_DSSTox" "CCOP(=S)(OCC)SCC(=O)N(CCC#N)C1C=CC=CC=1" "?" "InChI=1S/C15H21N2O3PS2/c1-3-19-21(22,20-4-2)23-13-15(18)17(12-8-11-16)14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,12-13H2,1-2H3" "OXZOAUGOOWQPDM-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "16251-77-7" "DTXSID4047098" "3-Phenylbutyraldehyde" "EPA_DSSTox" "CC(CC=O)C1C=CC=CC=1" "?" "InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3" "MYHGOWDLVRDUFA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "162881-26-7" "DTXSID8044597" "(Phenylphosphoryl)bis[(2,4,6-trimethylphenyl)methanone]" "EPA_DSSTox" "CC1=CC(C)=C(C(=O)P(=O)(C2C=CC=CC=2)C(=O)C2C(C)=CC(C)=CC=2C)C(C)=C1" "?" "InChI=1S/C26H27O3P/c1-16-12-18(3)23(19(4)13-16)25(27)30(29,22-10-8-7-9-11-22)26(28)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3" "GUCYFKSBFREPBC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "16298-03-6" "DTXSID10167496" "Methyl 3-aminopyrazinecarboxylate" "EPA_DSSTox" "COC(=O)C1=NC=CN=C1N" "?" "InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)" "INCSQLZZXBPATR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "163000-63-3" "DTXSID2045787" "Neboglamine" "EPA_DSSTox" "CC1(C)CCC(CC1)NC(=O)C(N)CCC(O)=O" "?" "InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)" "VCRGLZYPNNAVRP-UHFFFAOYSA-N" FALSE FALSE 1430 3 4 "1631-28-3" "DTXSID10167512" "Maleimide, N-p-tolyl-" "EPA_DSSTox" "CC1C=CC(=CC=1)N1C(=O)C=CC1=O" "?" "InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(12)14/h2-7H,1H3" "KCFXNGDHQPMIAQ-UHFFFAOYSA-N" FALSE FALSE 710 3 4 "1631-29-4" "DTXSID70167513" "Maleimide, N-(p-chlorophenyl)-" "EPA_DSSTox" "O=C1C=CC(=O)N1C1C=CC(Cl)=CC=1" "?" "InChI=1S/C10H6ClNO2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-6H" "FPZQYYXSOJSITC-UHFFFAOYSA-N" FALSE FALSE 440 2 4 "1631-64-7" "DTXSID5075105" "1,3-Dithiolan-2-one O-[(methylamino)carbonyl]oxime" "EPA_DSSTox" "CNC(=O)ON=C1SCCS1" "?" "InChI=1S/C5H8N2O2S2/c1-6-4(8)9-7-5-10-2-3-11-5/h2-3H2,1H3,(H,6,8)" "PTWXDEFRSGIDOE-UHFFFAOYSA-N" TRUE FALSE 3 1 1 "16322-14-8" "DTXSID10167537" "1(2H)-Quinolinecarboxylic acid, ethyl ester" "EPA_DSSTox" "CCOC(=O)N1CC=CC2C=CC=CC1=2" "?" "InChI=1S/C12H13NO2/c1-2-15-12(14)13-9-5-7-10-6-3-4-8-11(10)13/h3-8H,2,9H2,1H3" "GZVVNAWGGPWOOK-UHFFFAOYSA-N" FALSE FALSE 195 2 3 "16327-90-5" NA NA "Public_CrossChecked" "OC(=O)CCC(=O)OC1N=C(C2=CC(Cl)=CC=C2NC1=O)C1C=CC=CC=1" "CN(C)CCO" "InChI=1S/C19H15ClN2O5/c20-12-6-7-14-13(10-12)17(11-4-2-1-3-5-11)22-19(18(26)21-14)27-16(25)9-8-15(23)24/h1-7,10,19H,8-9H2,(H,21,26)(H,23,24)" "UCUOKZUJHTYPJT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "16338-97-9" "DTXSID2020395" "Diallylnitrosamine" "EPA_DSSTox" "C=CCN(CC=C)N=O" "?" "InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2" "GRYFJBRXMFVEIL-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "16339-07-4" "DTXSID30167574" "N-Nitroso-N'-methylpiperazine" "EPA_DSSTox" "CN1CCN(CC1)N=O" "?" "InChI=1S/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3" "CEAIOKFZXJMDAS-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "16339-14-3" "DTXSID90167575" "Hydrazine, 1-nitroso-1,2,2-trimethyl-" "EPA_DSSTox" "CN(C)N(C)N=O" "?" "InChI=1S/C3H9N3O/c1-5(2)6(3)4-7/h1-3H3" "RMXLHJXZHWJPQZ-UHFFFAOYSA-N" FALSE FALSE 95 2 3 "16339-16-5" "DTXSID50167576" "Ethanamine, 2-chloro-N-methyl-N-nitroso- (9CI)" "EPA_DSSTox" "CN(CCCl)N=O" "?" "InChI=1S/C3H7ClN2O/c1-6(5-7)3-2-4/h2-3H2,1H3" "JTJQWOJKHHOSMK-UHFFFAOYSA-N" TRUE FALSE 22 1 2 "16339-21-2" "DTXSID70167578" "2-Pentanone, 4-methyl-4-(N-nitrosomethylamino)-" "EPA_DSSTox" "CC(=O)CC(C)(C)N(C)N=O" "?" "InChI=1S/C7H14N2O2/c1-6(10)5-7(2,3)9(4)8-11/h5H2,1-4H3" "BUFWFGAUZTUMMV-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "1634-04-4" "DTXSID3020833" "Methyl tert-butyl ether" "EPA_DSSTox" "COC(C)(C)C" "?" "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" "BZLVMXJERCGZMT-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "1634-78-2" "DTXSID9020790" "Malaoxon" "EPA_DSSTox" "CCOC(=O)C(CC(=O)OCC)SP(=O)(OC)OC" "?" "InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3" "WSORODGWGUUOBO-UHFFFAOYSA-N" FALSE FALSE 158 2 3 "163515-14-8" "DTXSID2034542" "Dimethenamid-P" "EPA_DSSTox" "CC1SC=C(C)C=1N(C(C)COC)C(=O)CCl" "?" "InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3" "JLYFCTQDENRSOL-UHFFFAOYSA-N" FALSE FALSE 371 2 4 "1637-39-4" "DTXSID9040631" "trans-Zeatin" "EPA_DSSTox" "CC(CO)=CCNC1=NC=NC2NC=NC1=2" "?" "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)" "UZKQTCBAMSWPJD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "16378-22-6" NA NA "Public_CrossChecked" "CCN1CC/C(/C1C)=C1/C2=CC=CC=C2CCC2C=CC=CC=2/1" "Cl" "InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3" "NKJQZSDCCLDOQH-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "1639-60-7" "DTXSID6048913" "(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride" "EPA_DSSTox" "CCC(=O)OC(CC1C=CC=CC=1)(C(C)CN(C)C)C1C=CC=CC=1" "Cl" "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3" "XLMALTXPSGQGBX-UHFFFAOYSA-N" FALSE FALSE 84 2 3 "1639-66-3" "DTXSID7041881" "Dioctyl sodium sulfosuccinate" "EPA_DSSTox" "CCCCCCCCOC(=O)C(CC(=O)OCCCCCCCC)S(O)(=O)=O" "[Na+]" "InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)" "OXLXSOPFNVKUMU-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "16397-70-9" "DTXSID80343664" "2-Ethylhexyl 4-nitrobenzoate" "EPA_DSSTox" "CCCCC(COC(=O)C1=CC=C(C=C1)[N+]([O-])=O)CC" "?" "InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3" "NPSJHQMIVNJLNN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "16398-39-3" NA NA "Public_CrossChecked" "CN(C)CCCN1C(=O)C2C=C(C=CC=2OC2C=CC=CC1=2)[N+]([O-])=O" "?" "InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3" "CGYWLLGTCBIGSR-UHFFFAOYSA-N" FALSE FALSE 1690 3 4 "16409-43-1" "DTXSID1051771" "4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran" "EPA_DSSTox" "CC1CCOC(C1)C=C(C)C" "?" "InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3" "CZCBTSFUTPZVKJ-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "16409-45-3" "DTXSID20859153" "cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate" "EPA_DSSTox" "CC(C)C1CCC(C)CC1OC(C)=O" "?" "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3" "XHXUANMFYXWVNG-UHFFFAOYSA-N" FALSE TRUE 7620 4 5 "16409-46-4" "DTXSID00861678" "Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester" "EPA_DSSTox" "CC1CC(OC(=O)CC(C)C)C(CC1)C(C)C" "?" "InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3" "VYQSSWZYPCCBRN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1641-74-3" "DTXSID4046733" "Nicametate citrate" "EPA_DSSTox" "CCN(CCOC(=O)C1C=NC=CC=1)CC" "C(CC(=O)O)(CC(=O)O)(C(=O)O)O" "InChI=1S/C12H18N2O2/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11/h5-7,10H,3-4,8-9H2,1-2H3" "JVWOCHRRAWHKLT-UHFFFAOYSA-N" FALSE TRUE 8400 4 5 "16415-12-6" "DTXSID9066047" "Silane, hexadecyltrimethoxy-" "EPA_DSSTox" "CCCCCCCCCCCCCCCC[Si](OC)(OC)OC" "?" "InChI=1S/C19H42O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20-2,21-3)22-4/h5-19H2,1-4H3" "RSKGMYDENCAJEN-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "1642-54-2" "DTXSID4045555" "Diethylcarbamazine citrate" "EPA_DSSTox" "CN1CCN(CC1)C(=O)N(CC)CC" "OC(=O)CC(O)(CC(O)=O)C(O)=O" "InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3" "RCKMWOKWVGPNJF-UHFFFAOYSA-N" FALSE FALSE 1380 3 4 "16423-68-0" "DTXSID7021233" "FD&C Red 3" "EPA_DSSTox" "OC(=O)C1C=CC=CC=1C1C2=CC(I)=C(O)C(I)=C2OC2C=1C=C(I)C(=O)C=2I" "[Na+].[Na+]" "InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)" "LAINPTZBIXYTIZ-UHFFFAOYSA-N" FALSE FALSE 1840 3 4 "1643-20-5" "DTXSID1020514" "N,N-Dimethyldodecylamine-N-oxide" "EPA_DSSTox" "CCCCCCCCCCCC[N+](C)(C)[O-]" "?" "InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3" "SYELZBGXAIXKHU-UHFFFAOYSA-N" FALSE FALSE 1064 3 4 "1646-75-9" "DTXSID9024431" "Aldicarb oxime" "EPA_DSSTox" "CSC(C)(C)CN=O" "?" "InChI=1S/C5H11NOS/c1-5(2,8-3)4-6-7/h4H2,1-3H3" "YKGXIGMQHJBDGN-UHFFFAOYSA-N" FALSE FALSE 742 3 4 "1646-87-3" "DTXSID1033161" "Aldicarb sulfoxide" "EPA_DSSTox" "CNC(=O)ON=CC(C)(C)S(C)=O" "?" "InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)" "BXPMAGSOWXBZHS-UHFFFAOYSA-N" TRUE FALSE 0.49 1 1 "1646-88-4" "DTXSID6023862" "Aldoxycarb" "EPA_DSSTox" "CNC(=O)ON=CC(C)(C)S(C)(=O)=O" "?" "InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)" "YRRKLBAKDXSTNC-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "1647-12-7" NA NA "Public_CrossChecked" "CCOC(=O)C(C)C=C" "?" "InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4,6H,1,5H2,2-3H3" "WDCCXADRWCXXOR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "16470-24-9" "DTXSID4027781" "C.I. Fluorescent Brightener 220" "EPA_DSSTox" "OS(=O)(=O)C1C=C(C=CC=1C=CC1C=CC(=CC=1S(O)(=O)=O)NC1N=C(NC2C=CC(=CC=2)S(O)(=O)=O)N=C(N=1)N(CCO)CCO)NC1=NC(NC2C=CC(=CC=2)S(O)(=O)=O)=NC(=N1)N(CCO)CCO" "[Na+].[Na+].[Na+].[Na+]" "InChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)" "JTPVHPYPNZIZKG-UHFFFAOYSA-N" FALSE TRUE 5300 4 5 "1649-18-9" "DTXSID2045361" "Azaperone" "EPA_DSSTox" "O=C(CCCN1CCN(CC1)C1=CC=CC=N1)C1C=CC(F)=CC=1" "?" "InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2" "XTKDAFGWCDAMPY-UHFFFAOYSA-N" FALSE FALSE 245 2 3 "16491-24-0" "DTXSID4047414" "2,4-Hexadienyl isobutyrate" "EPA_DSSTox" "CC=CC=CCOC(=O)C(C)C" "?" "InChI=1S/C10H16O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4-7,9H,8H2,1-3H3" "CVYBRMSQMLJGOI-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "16499-75-5" "DTXSID90167833" "Phosphorothioic acid, O,O-diethyl S-(3,4,4-trifluoro-3-butenyl) ester" "EPA_DSSTox" "CCOP(=O)(OCC)SCCC(F)=C(F)F" "?" "InChI=1S/C8H14F3O3PS/c1-3-13-15(12,14-4-2)16-6-5-7(9)8(10)11/h3-6H2,1-2H3" "NGRGWVSHDRFOEW-UHFFFAOYSA-N" FALSE FALSE 68 2 3 "16500-53-1" NA NA "Public_CrossChecked" "CCOP(=S)(OCC)SCCC(F)=C(F)F" "?" "InChI=1S/C8H14F3O2PS2/c1-3-12-14(15,13-4-2)16-6-5-7(9)8(10)11/h3-6H2,1-2H3" "VAUITHCZHJRWOA-UHFFFAOYSA-N" FALSE FALSE 681 3 4 "165252-70-0" "DTXSID7034549" "Dinotefuran" "EPA_DSSTox" "CN/C(/NCC1COCC1)=N/[N+]([O-])=O" "?" "InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)" "YKBZOVFACRVRJN-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "16529-56-9" "DTXSID5025578" "2-Methyl-3-butenenitrile" "EPA_DSSTox" "CC(C=C)C#N" "?" "InChI=1S/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3" "WBAXCOMEMKANRN-UHFFFAOYSA-N" FALSE FALSE 232 2 3 "16537-52-3" NA NA "Public_CrossChecked" "CCP(=S)(OCC(C)C)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C15H20NO3PS2/c1-4-20(21,19-9-11(2)3)22-10-16-14(17)12-7-5-6-8-13(12)15(16)18/h5-8,11H,4,9-10H2,1-3H3" "CDSZITPHFYDYIK-UHFFFAOYSA-N" FALSE FALSE 75 2 3 "1656-48-0" "DTXSID5044154" "3,3'-Oxydipropionitrile" "EPA_DSSTox" "N#CCCOCCC#N" "?" "InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2" "BCGCCTGNWPKXJL-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "16568-02-8" "DTXSID0039225" "Acetaldehyde methylformylhydrazone" "EPA_DSSTox" "CC=NN(C)C=O" "?" "InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3" "IMAGWKUTFZRWSB-UHFFFAOYSA-N" FALSE FALSE 320 2 4 "16568-66-4" "DTXSID20168010" "1-Piperidinecarboxamide, 4-phenyl-" "EPA_DSSTox" "NC(=O)N1CCC(CC1)C1C=CC=CC=1" "?" "InChI=1S/C12H16N2O/c13-12(15)14-8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,15)" "FZOKXDNYTHYNPE-UHFFFAOYSA-N" FALSE FALSE 790 3 4 "16587-71-6" "DTXSID4047127" "4-(tert-Pentyl)-cyclohexanone" "EPA_DSSTox" "CCC(C)(C)C1CCC(=O)CC1" "?" "InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3" "DCSKAMGZSIRJAQ-UHFFFAOYSA-N" FALSE TRUE 4700 3 5 "16588-02-6" NA NA "Public_CrossChecked" "N#CC1=CC(=CC=C1Cl)[N+]([O-])=O" "?" "InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H" "ZGILLTVEEBNDOB-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "16588-06-0" "DTXSID0066086" "Benzamide, 4-chloro-3-nitro-" "EPA_DSSTox" "NC(=O)C1C=C(C(Cl)=CC=1)[N+]([O-])=O" "?" "InChI=1S/C7H5ClN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)" "CGXRJCDXGJRBHV-UHFFFAOYSA-N" FALSE TRUE 2570 3 5 "16589-20-1" NA NA "Public_CrossChecked" "NC1=CC(=CC2C=C(C(N=NC3C=CC(=CC=3)N=NC3C(=CC4C=C(C=C(O)C=4C=3O)S(O)(=O)=O)S(O)(=O)=O)=C(O)C=21)S(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C26H19N5O15S4/c27-17-9-15(47(35,36)37)5-11-7-19(49(41,42)43)23(25(33)21(11)17)30-28-13-1-3-14(4-2-13)29-31-24-20(50(44,45)46)8-12-6-16(48(38,39)40)10-18(32)22(12)26(24)34/h1-10,32-34H,27H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)" "RGDISAMCGSLWMJ-UHFFFAOYSA-N" FALSE TRUE 12000 4 5 "16590-41-3" "DTXSID4046313" "Naltrexone" "EPA_DSSTox" "OC12CCC(=O)C3OC4C5=C(CC1N(CC1CC1)CCC253)C=CC=4O" "?" "InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2" "DQCKKXVULJGBQN-UHFFFAOYSA-N" FALSE FALSE 1450 3 4 "16607-80-0" "DTXSID40168072" "Cyclohexanemethanamine, N,N-dimethyl- (9CI)" "EPA_DSSTox" "CN(C)CC1CCCCC1" "?" "InChI=1S/C9H19N/c1-10(2)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3" "MNKFLCYZIHOFRQ-UHFFFAOYSA-N" FALSE FALSE 1230 3 4 "1663-35-0" "DTXSID30168086" "1-Methoxy-2-vinyloxyethane" "EPA_DSSTox" "COCCOC=C" "?" "InChI=1S/C5H10O2/c1-3-7-5-4-6-2/h3H,1,4-5H2,2H3" "GXZPMXGRNUXGHN-UHFFFAOYSA-N" FALSE TRUE 3900 3 5 "1663-39-4" "DTXSID8029652" "tert-Butyl acrylate" "EPA_DSSTox" "CC(C)(C)OC(=O)C=C" "?" "InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3" "ISXSCDLOGDJUNJ-UHFFFAOYSA-N" FALSE FALSE 1047 3 4 "16637-86-8" "DTXSID60168094" "Carbamic acid, methyl-, o-(3-(methylthio)propyl)phenyl ester" "EPA_DSSTox" "CNC(=O)OC1C=CC=CC=1CCCSC" "?" "InChI=1S/C12H17NO2S/c1-13-12(14)15-11-8-4-3-6-10(11)7-5-9-16-2/h3-4,6,8H,5,7,9H2,1-2H3,(H,13,14)" "NBUCQPQCJZGMQW-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "166412-78-8" NA NA "Public_CrossChecked" "CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C" "?" "InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3" "HORIEOQXBKUKGQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1665-48-1" "DTXSID3023269" "Metaxalone" "EPA_DSSTox" "CC1=CC(=CC(C)=C1)OCC1CNC(=O)O1" "?" "InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)" "IMWZZHHPURKASS-UHFFFAOYSA-N" FALSE FALSE 775 3 4 "16652-76-9" NA NA "Public_CrossChecked" "CC(C)C(N)C(=O)OCC1=CC=CC=C1" "?" "InChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3" "YIRBOOICRQFSOK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "16655-82-6" "DTXSID2037506" "3-Hydroxycarbofuran" "EPA_DSSTox" "CC1(C)OC2C(=CC=CC=2C1O)OC(=O)NC" "?" "InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)" "RHSUJRQZTQNSLL-UHFFFAOYSA-N" TRUE FALSE 18 1 2 "16671-87-7" "DTXSID50168164" "Benzoic acid, m-thiocyano-" "EPA_DSSTox" "N#CSC1=CC(=CC=C1)C(O)=O" "?" "InChI=1S/C8H5NO2S/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,(H,10,11)" "LUCYABSAYIDKJV-UHFFFAOYSA-N" FALSE FALSE 73 2 3 "16671-88-8" "DTXSID10168165" "Benzoic acid, p-thiocyano-" "EPA_DSSTox" "N#CSC1C=CC(=CC=1)C(O)=O" "?" "InChI=1S/C8H5NO2S/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4H,(H,10,11)" "ZXHCITRMALCKPV-UHFFFAOYSA-N" FALSE FALSE 83 2 3 "16672-39-2" "DTXSID4066096" "Bis(2-(2-butoxyethoxy)ethyl) phthalate" "EPA_DSSTox" "CCCCOCCOCCOC(=O)C1C=CC=CC=1C(=O)OCCOCCOCCCC" "?" "InChI=1S/C24H38O8/c1-3-5-11-27-13-15-29-17-19-31-23(25)21-9-7-8-10-22(21)24(26)32-20-18-30-16-14-28-12-6-4-2/h7-10H,3-6,11-20H2,1-2H3" "GOBKHNHHHSPHEX-UHFFFAOYSA-N" FALSE TRUE 9700 4 5 "16672-87-0" "DTXSID7024085" "Ethephon" "EPA_DSSTox" "OP(O)(=O)CCCl" "?" "InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)" "UDPGUMQDCGORJQ-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "1668-19-5" "DTXSID7022966" "Doxepin" "EPA_DSSTox" "CN(C)CCC=C1C2C=CC=CC=2COC2C=CC=CC=21" "?" "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3" "ODQWQRRAPPTVAG-UHFFFAOYSA-N" FALSE FALSE 147 2 3 "1668-99-1" NA NA "Public_CrossChecked" "COC1C=CC2=NC=CC(C(O)C3CC4CCN3CC4C=C)=C2C=1" "Cl" "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3" "LOUPRKONTZGTKE-UHFFFAOYSA-N" FALSE FALSE 263 2 3 "167004-78-6" "DTXSID60889055" "Phosphinic acid, P-[3-(acetyloxy)-3-cyanopropyl]-P-methyl-, butyl ester" "EPA_DSSTox" "CCCCOP(C)(=O)CCC(C#N)OC(C)=O" "?" "InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3" "FVJMPOQOCYFLLM-UHFFFAOYSA-N" FALSE FALSE 253 2 3 "16709-30-1" "DTXSID10168226" "3-Ketocarbofuran" "EPA_DSSTox" "CC1(C)OC2C(=CC=CC=2C1=O)OC(=O)NC" "?" "InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)" "WXNZYYXXILQTKX-UHFFFAOYSA-N" FALSE FALSE 295 2 3 "1671-49-4" "DTXSID30350742" "4-Methylsulfonyl-2-nitrotoluene" "EPA_DSSTox" "CC1=CC=C(C=C1[N+]([O-])=O)S(C)(=O)=O" "?" "InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3" "OXBDLEXAVKAJFD-UHFFFAOYSA-N" FALSE FALSE 933 3 4 "16715-77-8" "DTXSID00168235" "1-Naphthoic acid, 2,3-dihydroxy-" "EPA_DSSTox" "OC1=CC2C=CC=CC=2C(C(O)=O)=C1O" "?" "InChI=1S/C11H8O4/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)" "WZPLEIAOQJXZJX-UHFFFAOYSA-N" FALSE TRUE 24500 4 5 "1674-62-0" NA NA "Public_CrossChecked" "CN/C(/N)=N/C(N)=N" "[Cl-]" "InChI=1S/C3H9N5/c1-7-3(6)8-2(4)5/h1H3,(H6,4,5,6,7,8)" "JLPWQEHTPOFCPG-UHFFFAOYSA-N" FALSE FALSE 1754 3 4 "16777-42-7" "DTXSID0048632" "l-Oxyfedrine hydrochloride" "EPA_DSSTox" "CC(NCCC(=O)C1=CC(=CC=C1)OC)C(O)C1C=CC=CC=1" "Cl" "InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3" "GDYUVHBMFVMBAF-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "1680-21-3" "DTXSID0051780" "Triethylene glycol diacrylate" "EPA_DSSTox" "C=CC(=O)OCCOCCOCCOC(=O)C=C" "?" "InChI=1S/C12H18O6/c1-3-11(13)17-9-7-15-5-6-16-8-10-18-12(14)4-2/h3-4H,1-2,5-10H2" "INQDDHNZXOAFFD-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "16801-19-7" NA NA "Public_CrossChecked" "C=COCCOCC1CO1" "?" "InChI=1S/C7H12O3/c1-2-8-3-4-9-5-7-6-10-7/h2,7H,1,3-6H2" "ZOJIBRUWYLWNRB-UHFFFAOYSA-N" FALSE TRUE 2440 3 5 "168152-66-7" "DTXSID90168502" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=O)N=C2N=CNN12" "?" "InChI=1S/C22H20N8O/c1-2-5-19-18(21(31)25-22-23-13-24-30(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-26-28-29-27-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24,25,31)(H,26,27,28,29)" "YACXFPISVIJJGE-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-67-8" "DTXSID50168503" "(1,2,4)Triazolo(1,5-a)pyrimidine-5(1H)-thione, 7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=S)N=C2N=CNN12" "?" "InChI=1S/C22H20N8S/c1-2-5-19-18(21(31)25-22-23-13-24-30(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20-26-28-29-27-20/h3-4,6-11,13H,2,5,12H2,1H3,(H,23,24,25,31)(H,26,27,28,29)" "ZNUDJQJCWXYTPJ-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-68-9" "DTXSID10168504" "(1,2,4)Triazolo(1,5-a)pyrimidine, 5,7-dimethyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CC1=NC2=NC=NN2C(C)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1N=NNN=1" "?" "InChI=1S/C21H18N8/c1-13-19(14(2)29-21(24-13)22-12-23-29)11-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-25-27-28-26-20/h3-10,12H,11H2,1-2H3,(H,25,26,27,28)" "YYMQTHMUNAMZFE-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-71-4" "DTXSID30168506" "(1,2,4)Triazolo(1,5-a)pyrimidine, 5-azido-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2NN=NN=2)C(N=[N+]=N)=NC2=NC=NN12" "?" "InChI=1S/C22H20N11/c1-2-5-19-18(20(27-30-23)26-22-24-13-25-33(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-28-31-32-29-21/h3-4,6-11,13,23H,2,5,12H2,1H3,(H,28,29,31,32)/q+1" "OWMUTGSNBOCLFF-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-72-5" "DTXSID90168507" "(1,2,4)Triazolo(4,3-a)pyrimidine-3,7-dione, 1,2-dihydro-5-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2N=NNN=2)C(=O)N=C2NNC(=O)N21" "?" "InChI=1S/C22H20N8O2/c1-2-5-18-17(20(31)23-21-26-27-22(32)30(18)21)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-24-28-29-25-19/h3-4,6-11H,2,5,12H2,1H3,(H,27,32)(H,23,26,31)(H,24,25,28,29)" "MGXXDVIOKXBGHT-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-73-6" "DTXSID50168508" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-methyl-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CC1NN2C(N=1)=NC(=O)C(CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1)=C2CCC" "?" "InChI=1S/C23H22N8O/c1-3-6-20-19(22(32)25-23-24-14(2)28-31(20)23)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)" "NCCKPPZZRARSHM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-75-8" "DTXSID20168510" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=O)N=C2N=CNN12" "?" "InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)" "VPDYFKUXUUPPMD-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-76-9" "DTXSID80168511" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-amino-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2N=NNN=2)C(=O)N=C2N=C(N)NN21" "?" "InChI=1S/C22H21N9O/c1-2-5-18-17(20(32)24-22-25-21(23)28-31(18)22)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-26-29-30-27-19/h3-4,6-11H,2,5,12H2,1H3,(H,26,27,29,30)(H3,23,24,25,28,32)" "FPYYWHOTLSLBSR-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-77-0" "DTXSID40168512" "(1,2,4)Triazolo(1,5-a)pyrimidin-5-amine, N,N-diethyl-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2N=NNN=2)C(=NC2=NC=NN12)N(CC)CC" "?" "InChI=1S/C26H29N9/c1-4-9-23-22(25(34(5-2)6-3)29-26-27-17-28-35(23)26)16-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-30-32-33-31-24/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,30,31,32,33)" "UXADQUSSFZJMQZ-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-79-2" "DTXSID60168514" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(methylthio)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2N=NNN=2)C(=O)N=C2N=C(NN12)SC" "?" "InChI=1S/C23H22N8OS/c1-3-6-19-18(21(32)24-22-25-23(33-2)28-31(19)22)13-14-9-11-15(12-10-14)16-7-4-5-8-17(16)20-26-29-30-27-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)" "KRANGOAYFRQERZ-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-80-5" "DTXSID20168515" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-propyl-6-((4-(3-(1H-tetrazol-5-yl)-2-thienyl)phenyl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2SC=CC=2C2=NNN=N2)C(=O)N=C2N=CNN12" "?" "InChI=1S/C20H18N8OS/c1-2-3-16-15(19(29)23-20-21-11-22-28(16)20)10-12-4-6-13(7-5-12)17-14(8-9-30-17)18-24-26-27-25-18/h4-9,11H,2-3,10H2,1H3,(H,21,22,23,29)(H,24,25,26,27)" "BTQWTLHWMRGPRY-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-81-6" "DTXSID80168516" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-propyl-6-((4-(3-(1H-tetrazol-5-yl)-2-pyridinyl)phenyl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2=NC=CC=C2C2=NNN=N2)C(=O)N=C2N=CNN12" "?" "InChI=1S/C21H19N9O/c1-2-4-17-16(20(31)25-21-23-12-24-30(17)21)11-13-6-8-14(9-7-13)18-15(5-3-10-22-18)19-26-28-29-27-19/h3,5-10,12H,2,4,11H2,1H3,(H,23,24,25,31)(H,26,27,28,29)" "NZPNRSMNEHXBCZ-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-83-8" "DTXSID00168518" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-butyl-2-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CC1NN2C(N=1)=NC(=O)C(CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1)=C2CCCC" "?" "InChI=1S/C24H24N8O/c1-3-4-9-21-20(23(33)26-24-25-15(2)29-32(21)24)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-30-31-28-22/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,29,33)(H,27,28,30,31)" "RNCQLNRHFQXNSH-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-84-9" "DTXSID60168519" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(hydroxymethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2N=NNN=2)C(=O)N=C2N=C(CO)NN12" "?" "InChI=1S/C23H22N8O2/c1-2-5-19-18(22(33)25-23-24-20(13-32)28-31(19)23)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-26-29-30-27-21/h3-4,6-11,32H,2,5,12-13H2,1H3,(H,24,25,28,33)(H,26,27,29,30)" "JAORJSKECDGATP-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-85-0" "DTXSID70168520" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-(methoxymethyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "COCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=O)N=C2N=CNN12" "?" "InChI=1S/C21H18N8O2/c1-31-11-18-17(20(30)24-21-22-12-23-29(18)21)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19-25-27-28-26-19/h2-9,12H,10-11H2,1H3,(H,22,23,24,30)(H,25,26,27,28)" "QBARSNQPRQXTGO-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-87-2" "DTXSID90168522" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-methyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=O)N=C2N=CNN21" "?" "InChI=1S/C20H16N8O/c1-12-17(19(29)23-20-21-11-22-28(12)20)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)18-24-26-27-25-18/h2-9,11H,10H2,1H3,(H,21,22,23,29)(H,24,25,26,27)" "GSPDJXQIQJNQFN-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-88-3" "DTXSID50168523" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-ethyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=O)N=C2N=CNN12" "?" "InChI=1S/C21H18N8O/c1-2-18-17(20(30)24-21-22-12-23-29(18)21)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19-25-27-28-26-19/h3-10,12H,2,11H2,1H3,(H,22,23,24,30)(H,25,26,27,28)" "BUXFFAWOZAKDFS-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-89-4" "DTXSID10168524" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(diethylamino)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=O)N=C2N=C(NN12)N(CC)CC" "?" "InChI=1S/C26H29N9O/c1-4-9-22-21(24(36)27-25-28-26(31-35(22)25)34(5-2)6-3)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)23-29-32-33-30-23/h7-8,10-15H,4-6,9,16H2,1-3H3,(H,27,28,31,36)(H,29,30,32,33)" "STOJFZHKRSTBNE-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-91-8" "DTXSID30168526" "(1,2,4)Triazolo(1,5-a)pyrimidine, 5,7-dipropyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=NC2=NC=NN2C(CCC)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1N=NNN=1" "?" "InChI=1S/C25H26N8/c1-3-7-22-21(23(8-4-2)33-25(28-22)26-16-27-33)15-17-11-13-18(14-12-17)19-9-5-6-10-20(19)24-29-31-32-30-24/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,29,30,31,32)" "JXCAYAREKJXQKK-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-92-9" "DTXSID90168527" "(1,2,4)Triazolo(1,5-a)pyrimidine, 7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2N=NNN=2)C=NC2=NC=NN12" "?" "InChI=1S/C22H20N8/c1-2-5-20-17(13-23-22-24-14-25-30(20)22)12-15-8-10-16(11-9-15)18-6-3-4-7-19(18)21-26-28-29-27-21/h3-4,6-11,13-14H,2,5,12H2,1H3,(H,26,27,28,29)" "QIYANAFDPZHKKM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-93-0" "DTXSID50168528" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-((phenylmethoxy)methyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "O=C1N=C2N=CNN2C(COCC2C=CC=CC=2)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1" "?" "InChI=1S/C27H22N8O2/c36-26-23(24(35-27(30-26)28-17-29-35)16-37-15-19-6-2-1-3-7-19)14-18-10-12-20(13-11-18)21-8-4-5-9-22(21)25-31-33-34-32-25/h1-13,17H,14-16H2,(H,28,29,30,36)(H,31,32,33,34)" "YJLJGOGRDUCEET-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-95-2" "DTXSID20168530" "(1,2,4)Triazolo(1,5-a)pyrimidine, 5-(2-methoxyethoxy)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "COCCOC1=NC2=NC=NN2C(CCC)=C1CC1C=CC(=CC=1)C1C=CC=CC=1C1=NNN=N1" "?" "InChI=1S/C25H26N8O2/c1-3-6-22-21(24(35-14-13-34-2)28-25-26-16-27-33(22)25)15-17-9-11-18(12-10-17)19-7-4-5-8-20(19)23-29-31-32-30-23/h4-5,7-12,16H,3,6,13-15H2,1-2H3,(H,29,30,31,32)" "NUGWWMFQRUMDOI-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168152-96-3" "DTXSID80168531" "(1,1'-Biphenyl)-2-carboxamide, 4'-((1,7-dihydro-7-oxo-5-propyl-1,2,4-triazolo(4,3-a)pyrimidin-6-yl)methyl)-" "EPA_DSSTox" "CCCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C(N)=O)C(=O)N=C2NN=CN21" "?" "InChI=1S/C22H21N5O2/c1-2-5-19-18(21(29)25-22-26-24-13-27(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(23)28/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,28)(H,25,26,29)" "WNFVZZVKAUYMFL-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "168153-00-2" "DTXSID40168532" "(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-(hydroxymethyl)-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-" "EPA_DSSTox" "OCC1=C(CC2C=CC(=CC=2)C2C=CC=CC=2C2=NNN=N2)C(=O)N=C2N=CNN12" "?" "InChI=1S/C20H16N8O2/c29-10-17-16(19(30)23-20-21-11-22-28(17)20)9-12-5-7-13(8-6-12)14-3-1-2-4-15(14)18-24-26-27-25-18/h1-8,11,29H,9-10H2,(H,21,22,23,30)(H,24,25,26,27)" "RDDHQCVFOXNLEM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "1682-39-9" "DTXSID60168534" "Benzoxazole, 2-amino-5-fluoro-" "EPA_DSSTox" "NC1=NC2=CC(F)=CC=C2O1" "?" "InChI=1S/C7H5FN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)" "PFPSBRGOJCFWKD-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "16846-24-5" "DTXSID8023183" "Josamycin" "EPA_DSSTox" "CC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(C2O)N(C)C)C1OC" "?" "InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3" "XJSFLOJWULLJQS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "16870-37-4" "DTXSID8048577" "Amogastrin" "EPA_DSSTox" "CCC(C)(C)OC(=O)NC(CC1=CNC2C=CC=CC1=2)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)NC(CC1C=CC=CC=1)C(N)=O" "?" "InChI=1S/C35H46N6O8S/c1-5-35(2,3)49-34(48)41-27(18-22-20-37-24-14-10-9-13-23(22)24)32(46)38-25(15-16-50-4)31(45)40-28(19-29(42)43)33(47)39-26(30(36)44)17-21-11-7-6-8-12-21/h6-14,20,25-28,37H,5,15-19H2,1-4H3,(H2,36,44)(H,38,46)(H,39,47)(H,40,45)(H,41,48)(H,42,43)" "CAVZBWFUMSXZFB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1688-71-7" "DTXSID4061884" "1-Butanone, 1-(4-aminophenyl)-" "EPA_DSSTox" "CCCC(=O)C1C=CC(N)=CC=1" "?" "InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3" "CYCSOZSEBPZGPC-UHFFFAOYSA-N" FALSE FALSE 84 2 3 "1689-83-4" "DTXSID8022161" "Ioxynil" "EPA_DSSTox" "N#CC1=CC(I)=C(O)C(I)=C1" "?" "InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" "NRXQIUSYPAHGNM-UHFFFAOYSA-N" FALSE FALSE 110 2 3 "1689-84-5" "DTXSID3022162" "Bromoxynil" "EPA_DSSTox" "N#CC1=CC(Br)=C(O)C(Br)=C1" "?" "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" "UPMXNNIRAGDFEH-UHFFFAOYSA-N" FALSE FALSE 190 2 3 "1689-99-2" "DTXSID7023932" "Bromoxynil octanoate" "EPA_DSSTox" "CCCCCCCC(=O)OC1C(Br)=CC(=CC=1Br)C#N" "?" "InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3" "DQKWXTIYGWPGOO-UHFFFAOYSA-N" FALSE FALSE 238 2 3 "16930-93-1" "DTXSID3066134" "2,4-Hexadienyl butyrate" "EPA_DSSTox" "CC=CC=CCOC(=O)CCC" "?" "InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3" "PTJGYWXDEDRLPB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1695-77-8" "DTXSID9023592" "Spectinomycin" "EPA_DSSTox" "CC1CC(=O)C2(O)OC3C(OC2O1)C(O)C(NC)C(O)C3NC" "?" "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3" "UNFWWIHTNXNPBV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "16958-92-2" "DTXSID9027786" "Hexanedioic acid, ditridecyl ester" "EPA_DSSTox" "CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC" "?" "InChI=1S/C32H62O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-35-31(33)27-23-24-28-32(34)36-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3" "LZJUZSYHFSVIGJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1696-17-9" "DTXSID0051784" "N,N-Diethylbenzamide" "EPA_DSSTox" "CCN(CC)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" "JLNGEXDJAQASHD-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "1696-20-4" "DTXSID9061889" "Morpholine, 4-acetyl-" "EPA_DSSTox" "CC(=O)N1CCOCC1" "?" "InChI=1S/C6H11NO2/c1-6(8)7-2-4-9-5-3-7/h2-5H2,1H3" "KYWXRBNOYGGPIZ-UHFFFAOYSA-N" FALSE TRUE 6130 4 5 "16960-40-0" NA NA "Public_CrossChecked" "CNC(=O)ON=C(SC)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C10H11ClN2O2S/c1-12-10(14)15-13-9(16-2)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,14)" "BAIUXJCALQSOKD-UHFFFAOYSA-N" FALSE FALSE 670 3 4 "1698-53-9" "DTXSID60168751" "2-Phenyl-4,5-dichloro-3-pyridazinone" "EPA_DSSTox" "O=C1C(Cl)=C(Cl)C=NN1C1C=CC=CC=1" "?" "InChI=1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H" "VKWCOHVAHQOJGU-UHFFFAOYSA-N" FALSE TRUE 2520 3 5 "1698-60-8" "DTXSID3034872" "Chloridazon" "EPA_DSSTox" "NC1C=NN(C(=O)C=1Cl)C1C=CC=CC=1" "?" "InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2" "WYKYKTKDBLFHCY-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "17013-35-3" NA NA "Public_CrossChecked" "CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O" "?" "InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h4,6-7H,5H2,1-3H3,(H2,12,13,14,15,16)" "PUAFBJFWUGOCOU-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "1702-17-6" "DTXSID9029221" "Clopyralid" "EPA_DSSTox" "OC(=O)C1N=C(Cl)C=CC=1Cl" "?" "InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)" "HUBANNPOLNYSAD-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "1703-48-6" "DTXSID60168837" "Dimabefylline [INN:DCF]" "EPA_DSSTox" "CN(C)C1C=CC(CN2C=NC3=C2C(=O)N(C)C(=O)N3C)=CC=1" "?" "InChI=1S/C16H19N5O2/c1-18(2)12-7-5-11(6-8-12)9-21-10-17-14-13(21)15(22)20(4)16(23)19(14)3/h5-8,10H,9H2,1-4H3" "VUCZRCBQVXTIIV-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "1703-58-8" "DTXSID6024670" "1,2,3,4-Butanetetracarboxylic acid" "EPA_DSSTox" "OC(=O)CC(C(CC(O)=O)C(O)=O)C(O)=O" "?" "InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)" "GGAUUQHSCNMCAU-UHFFFAOYSA-N" FALSE FALSE 1720 3 4 "1707-14-8" "DTXSID0047822" "Phenmetrazine hydrochloride" "EPA_DSSTox" "CC1NCCOC1C1C=CC=CC=1" "Cl" "InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3" "OOBHFESNSZDWIU-UHFFFAOYSA-N" FALSE FALSE 165 2 3 "17074-42-9" NA NA "Public_CrossChecked" "CCN(CCNC1=C2C(=CC=CC2=NC2C=CC=CC=21)[N+]([O-])=O)CC" "[Cl-].[Cl-]" "InChI=1S/C19H22N4O2/c1-3-22(4-2)13-12-20-19-14-8-5-6-9-15(14)21-16-10-7-11-17(18(16)19)23(24)25/h5-11H,3-4,12-13H2,1-2H3,(H,20,21)" "KQXNZWRSJOPJHO-UHFFFAOYSA-N" TRUE FALSE 42.2 1 2 "17074-44-1" NA NA "Public_CrossChecked" "CCN(CCCNC1=C2C(=CC=CC2=NC2C=CC=CC=21)[N+]([O-])=O)CC" "?" "InChI=1S/C20H24N4O2/c1-3-23(4-2)14-8-13-21-20-15-9-5-6-10-16(15)22-17-11-7-12-18(19(17)20)24(25)26/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H,21,22)" "MLPKZUBKJDQRIK-UHFFFAOYSA-N" FALSE FALSE 63.2 2 3 "1708-39-0" NA NA "Public_CrossChecked" "OCC1COC(O1)C1C=CC=CC=1" "?" "InChI=1S/C10H12O3/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2" "AUDDNHGBAJNKEH-UHFFFAOYSA-N" FALSE TRUE 3150 3 5 "17088-72-1" NA NA "Public_CrossChecked" "CCCCCCCC[N+](CCOC(=O)C(C1CCCC1)C1CCCC1)(CC)CC" "[Br-]" "InChI=1S/C26H50NO2/c1-4-7-8-9-10-15-20-27(5-2,6-3)21-22-29-26(28)25(23-16-11-12-17-23)24-18-13-14-19-24/h23-25H,4-22H2,1-3H3/q+1" "JQVBGTKMTRKHML-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "1709-50-8" "DTXSID8075120" "N,N-Diethylbenzenesulfonamide" "EPA_DSSTox" "CCN(CC)S(=O)(=O)C1C=CC=CC=1" "?" "InChI=1S/C10H15NO2S/c1-3-11(4-2)14(12,13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" "FZIFUJULXRFHBB-UHFFFAOYSA-N" FALSE FALSE 890 3 4 "1709-70-2" "DTXSID6027428" "Ionox 330" "EPA_DSSTox" "CC(C)(C)C1=CC(CC2C(C)=C(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C(C)=C(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C=2C)=CC(=C1O)C(C)(C)C" "?" "InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3" "VSAWBBYYMBQKIK-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "17091-21-3" "DTXSID40168971" "1,3-Propanediol, 2-(N-ethyl-N-tetradecylamino)-2-methyl-, hydrochloride" "EPA_DSSTox" "CCCCCCCCCCCCCCN(CC)C(C)(CO)CO" "Cl" "InChI=1S/C20H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21(5-2)20(3,18-22)19-23/h22-23H,4-19H2,1-3H3" "IDRJLCDTCKAKHQ-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "17095-24-8" "DTXSID4027787" "2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt" "EPA_DSSTox" "NC1C2=C(C=C(C(N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(O)(=O)=O)=C2O)S(O)(=O)=O)C=C(C=1N=NC1=CC=C(C=C1)S(=O)(=O)CCOS(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+].[Na+].[Na+]" "InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)" "OTKRGWXWWWNPKU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17109-49-8" "DTXSID7041910" "Edifenphos" "EPA_DSSTox" "CCOP(=O)(SC1C=CC=CC=1)SC1C=CC=CC=1" "?" "InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3" "AWZOLILCOUMRDG-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "1711-06-4" "DTXSID0061905" "Benzoyl chloride, 3-methyl-" "EPA_DSSTox" "CC1=CC(=CC=C1)C(=O)Cl" "?" "InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" "YHOYYHYBFSYOSQ-UHFFFAOYSA-N" FALSE TRUE 3440 3 5 "1713-12-8" "DTXSID5042112" "MCPA-butyl" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1OCC(=O)OCCCC" "?" "InChI=1S/C13H17ClO3/c1-3-4-7-16-13(15)9-17-12-6-5-11(14)8-10(12)2/h5-6,8H,3-4,7,9H2,1-2H3" "PKRRSPSPRIGHQE-UHFFFAOYSA-N" FALSE FALSE 914 3 4 "1713-15-1" "DTXSID6041347" "2,4-D-isobutyl" "EPA_DSSTox" "CC(C)COC(=O)COC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3" "GPSGZZSRFJXXBA-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "1713-97-9" NA NA "Public_CrossChecked" "CC(C)OP(=S)(CCl)SC1=CC=C(Cl)C=C1" "?" "InChI=1S/C10H13Cl2OPS2/c1-8(2)13-14(15,7-11)16-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3" "WFQFIEFLHILPBF-UHFFFAOYSA-N" TRUE FALSE 26 1 2 "1713-98-0" NA NA "Public_CrossChecked" "CCCOP(=S)(CCl)SC1=CC=C(Cl)C=C1" "?" "InChI=1S/C10H13Cl2OPS2/c1-2-7-13-14(15,8-11)16-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3" "SBZAUEKBWDRPRQ-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "1714-03-0" NA NA "Public_CrossChecked" "CC(C)OP(=S)(CCl)SC1C=CC(F)=CC=1" "?" "InChI=1S/C10H13ClFOPS2/c1-8(2)13-14(15,7-11)16-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3" "ASQKPFCEZLKDDQ-UHFFFAOYSA-N" TRUE FALSE 39 1 2 "1715-40-8" "DTXSID6041680" "Bromociclen" "EPA_DSSTox" "ClC1(Cl)C2(Cl)CC(CBr)C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2" "DAASOABUJRMZAD-UHFFFAOYSA-N" FALSE TRUE 12500 4 5 "1716-09-2" "DTXSID7057997" "Fenthion-ethyl" "EPA_DSSTox" "CC1=CC(=CC=C1SC)OP(=S)(OCC)OCC" "?" "InChI=1S/C12H19O3PS2/c1-5-13-16(17,14-6-2)15-11-7-8-12(18-4)10(3)9-11/h7-9H,5-6H2,1-4H3" "WGWJBWHBOKETRC-UHFFFAOYSA-N" TRUE FALSE 14 1 2 "1717-00-6" "DTXSID2020422" "1,1-Dichloro-1-fluoroethane" "EPA_DSSTox" "CC(F)(Cl)Cl" "?" "InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3" "FRCHKSNAZZFGCA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1719-58-0" "DTXSID5042378" "Chloro(dimethyl)vinylsilane" "EPA_DSSTox" "C[Si](C)(Cl)C=C" "?" "InChI=1S/C4H9ClSi/c1-4-6(2,3)5/h4H,1H2,2-3H3" "XSDCTSITJJJDPY-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "17191-84-3" "DTXSID90169190" "2-Propanone, 1-(p-chlorophenyl-tert-butyl)amino-" "EPA_DSSTox" "CC(=O)CNC(C)(C)CC1=CC=C(Cl)C=C1" "?" "InChI=1S/C13H18ClNO/c1-10(16)9-15-13(2,3)8-11-4-6-12(14)7-5-11/h4-7,15H,8-9H2,1-3H3" "LWMGJOOWFUDHTI-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17200-29-2" "DTXSID40169201" "Benzoxazole, 5-chloro-" "EPA_DSSTox" "ClC1C=C2N=COC2=CC=1" "?" "InChI=1S/C7H4ClNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H" "VWMQXAYLHOSRKA-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "17230-87-4" NA NA "Public_CrossChecked" "OC1(CCN(CCCC(=O)C2C=CC(F)=CC=2)CC1)C1C=CC(Cl)=C(C=1)C(F)(F)F" "[Cl-]" "InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2" "LZFSKNPPWIFMFL-UHFFFAOYSA-N" FALSE FALSE 195 2 3 "17230-88-5" "DTXSID2022880" "Danazol" "EPA_DSSTox" "CC12CCC3C(CCC4=CC5ON=CC=5CC43C)C1CCC2(O)C#C" "?" "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3" "POZRVZJJTULAOH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17243-64-0" NA NA "Public_CrossChecked" "CCN1C(=CC(=O)OCC)SC(C1=O)N1CCCCC1" "?" "InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3" "UAXYBJSAPFTPNB-UHFFFAOYSA-N" FALSE TRUE 3256 3 5 "172529-93-0" "DTXSID90433242" "Dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate" "EPA_DSSTox" "COC(=O)C(CCN1C=NC2=C(Cl)N=C(N)N=C12)C(=O)OC" "?" "InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)" "SALNWJHEVGXTER-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "17289-49-5" "DTXSID1046130" "Tetridamine" "EPA_DSSTox" "CNC1=C2CCCCC2=NN1C" "?" "InChI=1S/C9H15N3/c1-10-9-7-5-3-4-6-8(7)11-12(9)2/h10H,3-6H2,1-2H3" "NKDJNEGDJVXHKM-UHFFFAOYSA-N" FALSE FALSE 1850 3 4 "17291-84-8" NA NA "Public_CrossChecked" "CC1C=CC=C(C)C=1CCNC(N)=O" "?" "InChI=1S/C11H16N2O/c1-8-4-3-5-9(2)10(8)6-7-13-11(12)14/h3-5H,6-7H2,1-2H3,(H3,12,13,14)" "PIMJYOORDYDRBD-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "17291-89-3" NA NA "Public_CrossChecked" "CC1=CC(CCNC(N)=O)=C(C)C=C1" "?" "InChI=1S/C11H16N2O/c1-8-3-4-9(2)10(7-8)5-6-13-11(12)14/h3-4,7H,5-6H2,1-2H3,(H3,12,13,14)" "IGDQWXCMSOONEI-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "17293-03-7" NA NA "Public_CrossChecked" "ClCC1C(Cl)=CC(Cl)=CC=1Cl" "?" "InChI=1S/C7H4Cl4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2" "NJQRKFOZZUIMGW-UHFFFAOYSA-N" FALSE TRUE 3075 3 5 "173159-57-4" "DTXSID7034753" "Foramsulfuron" "EPA_DSSTox" "CN(C)C(=O)C1C=CC(=CC=1S(=O)(=O)NC(=O)NC1N=C(C=C(N=1)OC)OC)NC=O" "?" "InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)" "PXDNXJSDGQBLKS-UHFFFAOYSA-N" FALSE TRUE 3881 3 5 "17321-47-0" "DTXSID4027789" "O,O-Dimethyl phosphoramidothioate" "EPA_DSSTox" "COP(N)(=S)OC" "?" "InChI=1S/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7)" "NKYPKIVMIGIWOB-UHFFFAOYSA-N" FALSE FALSE 410 2 4 "1733-25-1" "DTXSID70883746" "2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (2E)-" "EPA_DSSTox" "CC(=CC)C(=O)OC(C)C" "?" "InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3" "VUPBIVVRPJDWNW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17334-68-8" "DTXSID90169599" "Isoxazole(3,4-d)pyridazin-7(6H)-one, 3-methyl-4-phenyl-" "EPA_DSSTox" "CC1ON=C2C(=O)NN=C(C2=1)C1C=CC=CC=1" "?" "InChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16)" "YUQZAUWIHXYWKC-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "17335-06-7" "DTXSID40169605" "3-Isoxazolecarboxylic acid, 4-benzoyl-5-methyl-, ethyl ester" "EPA_DSSTox" "CC1ON=C(C=1C(=O)C1C=CC=CC=1)C(=O)OCC" "?" "InChI=1S/C14H13NO4/c1-3-18-14(17)12-11(9(2)19-15-12)13(16)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3" "MIRRVOUGVODFOY-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "17351-75-6" "DTXSID0044604" "1,4-Bis[(ethenyloxy)methyl]cyclohexane" "EPA_DSSTox" "C=COCC1CCC(COC=C)CC1" "?" "InChI=1S/C12H20O2/c1-3-13-9-11-5-7-12(8-6-11)10-14-4-2/h3-4,11-12H,1-2,5-10H2" "DQNSRQYYCSXZDF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17356-42-2" "DTXSID4037538" "Ethion monooxon" "EPA_DSSTox" "CCOP(=O)(OCC)SCSP(=S)(OCC)OCC" "?" "InChI=1S/C9H22O5P2S3/c1-5-11-15(10,12-6-2)18-9-19-16(17,13-7-3)14-8-4/h5-9H2,1-4H3" "QPNPEPLJFIUWDM-UHFFFAOYSA-N" TRUE FALSE 35.12 1 2 "173584-44-6" "DTXSID1032690" "Indoxacarb" "EPA_DSSTox" "COC(=O)N(C1C=CC(=CC=1)OC(F)(F)F)C(=O)N1COC2(CC3C=C(Cl)C=CC=3C2=N1)C(=O)OC" "?" "InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3" "VBCVPMMZEGZULK-UHFFFAOYSA-N" FALSE FALSE 268 2 3 "17364-40-8" NA NA "Public_CrossChecked" "OC1=C(C=O)C(=NN1C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C16H12N2O2/c19-11-14-15(12-7-3-1-4-8-12)17-18(16(14)20)13-9-5-2-6-10-13/h1-11,20H" "LQPLMHXMTRQVMS-UHFFFAOYSA-N" FALSE FALSE 789 3 4 "17364-41-9" NA NA "Public_CrossChecked" "CC1=NN(C(O)=C1C=O)C1C=CC=CC=1" "?" "InChI=1S/C11H10N2O2/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,15H,1H3" "CAABWYILLVOLJI-UHFFFAOYSA-N" FALSE FALSE 716 3 4 "17369-59-4" "DTXSID7025972" "3-Propylidenephthalide" "EPA_DSSTox" "CCC=C1OC(=O)C2C=CC=CC=21" "?" "InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3" "NGSZDVVHIGAMOJ-UHFFFAOYSA-N" FALSE FALSE 1650 3 4 "1737-17-3" "DTXSID40169645" "Urea, 1-(fluoroacetyl)-3-phenyl-" "EPA_DSSTox" "O=C(NC1C=CC=CC=1)NC(=O)CF" "?" "InChI=1S/C9H9FN2O2/c10-6-8(13)12-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12,13,14)" "WKZDHMCNRYQPHR-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "1738-25-6" "DTXSID0027432" "3-Dimethylaminopropionitrile" "EPA_DSSTox" "CN(C)CCC#N" "?" "InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3" "MTPJEFOSTIKRSS-UHFFFAOYSA-N" FALSE TRUE 2600 3 5 "17392-83-5" NA NA "Public_CrossChecked" "COC(O)C(C)=O" "?" "InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h4,6H,1-2H3" "RETWRLMOZHRKHX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1740-11-0" NA NA "Public_CrossChecked" "CN1C(=O)C2C(C3C(C2C=C3C(O)(C2C=CC=CN=2)C2C=CC=CC=2)=C(C2C=CC=CN=2)C2C=CC=CC=2)C1=O" "?" "InChI=1S/C34H27N3O3/c1-37-32(38)29-23-20-24(34(40,22-14-6-3-7-15-22)26-17-9-11-19-36-26)30(31(29)33(37)39)28(23)27(21-12-4-2-5-13-21)25-16-8-10-18-35-25/h2-20,23,29-31,40H,1H3" "DEBVDMMDLMJFLX-UHFFFAOYSA-N" TRUE FALSE 12 1 2 "1740-15-4" NA NA "Public_CrossChecked" "CC1(C)C2CC(OC3=CC=C(N)C=C3)C1(C)CC2" "?" "InChI=1S/C16H23NO/c1-15(2)11-8-9-16(15,3)14(10-11)18-13-6-4-12(17)5-7-13/h4-7,11,14H,8-10,17H2,1-3H3" "VUROJSVSZNEPDB-UHFFFAOYSA-N" FALSE FALSE 660 3 4 "174063-87-7" "DTXSID20609877" "2-Methyl-1,4-phenylene bis{4-[3-(acryloyloxy)propoxy]benzoate}" "EPA_DSSTox" "CC1=CC(=CC=C1OC(=O)C1C=CC(=CC=1)OCCCOC(=O)C=C)OC(=O)C1C=CC(=CC=1)OCCCOC(=O)C=C" "?" "InChI=1S/C33H32O10/c1-4-30(34)40-20-6-18-38-26-12-8-24(9-13-26)32(36)42-28-16-17-29(23(3)22-28)43-33(37)25-10-14-27(15-11-25)39-19-7-21-41-31(35)5-2/h4-5,8-17,22H,1-2,6-7,18-21H2,3H3" "ISSYGWIDLYOJEN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1741-11-3" NA NA "Public_CrossChecked" "CC(=O)OCSP(=S)(OC)OC" "?" "InChI=1S/C5H11O4PS2/c1-5(6)9-4-12-10(11,7-2)8-3/h4H2,1-3H3" "NOQSFQMPWUXNPT-UHFFFAOYSA-N" FALSE FALSE 93 2 3 "17418-58-5" "DTXSID2025210" "C.I. Disperse Red 60" "EPA_DSSTox" "NC1C2=C(C(O)=CC=1OC1C=CC=CC=1)C(=O)C1C=CC=CC=1C2=O" "?" "InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2" "MHXFWEJMQVIWDH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17420-30-3" "DTXSID0038839" "2-Amino-5-nitrobenzonitrile" "EPA_DSSTox" "NC1C=CC(=CC=1C#N)[N+]([O-])=O" "?" "InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2" "MGCGMYPNXAFGFA-UHFFFAOYSA-N" FALSE TRUE 3884 3 5 "17433-31-7" "DTXSID2024408" "1-Acetyl-2-picolinoylhydrazine" "EPA_DSSTox" "CC(=O)NNC(=O)C1=CC=CC=N1" "?" "InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-4-2-3-5-9-7/h2-5H,1H3,(H,10,12)(H,11,13)" "FDJAMXYLIRPRIS-UHFFFAOYSA-N" FALSE FALSE 673 3 4 "17433-39-5" NA NA "Public_CrossChecked" "CC(=O)SCC1=CN=C(C)C(O)=C1CN" "[Br-]" "InChI=1S/C10H14N2O2S/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13/h4,14H,3,5,11H2,1-2H3" "WFDOUHNPFWCKBQ-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "1744-22-5" "DTXSID3045192" "Riluzole" "EPA_DSSTox" "NC1=NC2C=CC(=CC=2S1)OC(F)(F)F" "?" "InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)" "FTALBRSUTCGOEG-UHFFFAOYSA-N" TRUE FALSE 45 1 2 "1745-89-7" "DTXSID1061942" "Phenol, 4,4'-(1-methylethylidene)bis[2-(2-propenyl)-" "EPA_DSSTox" "CC(C)(C1=CC(CC=C)=C(O)C=C1)C1C=C(CC=C)C(O)=CC=1" "?" "InChI=1S/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3" "WOCGGVRGNIEDSZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "17455-13-9" "DTXSID7058626" "18-Crown-6?" "EPA_DSSTox" "C1COCCOCCOCCOCCOCCO1" "?" "InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2" "XEZNGIUYQVAUSS-UHFFFAOYSA-N" FALSE FALSE 525 3 4 "1746-01-6" "DTXSID2021315" "2,3,7,8-Tetrachlorodibenzo-p-dioxin" "EPA_DSSTox" "ClC1=CC2OC3C=C(Cl)C(Cl)=CC=3OC=2C=C1Cl" "?" "InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H" "HGUFODBRKLSHSI-UHFFFAOYSA-N" TRUE FALSE 0.02 1 1 "1746-25-4" "DTXSID70169855" "2,4,5-Triiodoimidazole" "EPA_DSSTox" "IC1N=C(I)NC=1I" "?" "InChI=1S/C3HI3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)" "HIDCNJIBRZBEPN-UHFFFAOYSA-N" FALSE FALSE 278 2 3 "1746-81-2" "DTXSID0037576" "Monolinuron" "EPA_DSSTox" "CON(C)C(=O)NC1C=CC(Cl)=CC=1" "?" "InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" "LKJPSUCKSLORMF-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "17471-82-8" NA NA "Public_CrossChecked" "NC(N)=NCC1C=C2OCCOC2=CC=1" "?" "InChI=1S/C10H13N3O2/c11-10(12)13-6-7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5H,3-4,6H2,(H4,11,12,13)" "WTDYJDLUNYALPM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "17493-73-1" "DTXSID4073413" "2-Chloro-N-isopropoxymethyl-N-2',6'-acetoxylidide" "EPA_DSSTox" "CC1C=CC=C(C)C=1N(COC(C)C)C(=O)CCl" "?" "InChI=1S/C14H20ClNO2/c1-10(2)18-9-16(13(17)8-15)14-11(3)6-5-7-12(14)4/h5-7,10H,8-9H2,1-4H3" "IYLMCARCSCXVNP-UHFFFAOYSA-N" FALSE FALSE 975 3 4 "1750-46-5" "DTXSID60169920" "Benzoxazole, 2-amino-5-chloro-6-hydroxy-" "EPA_DSSTox" "NC1=NC2=CC(Cl)=C(O)C=C2O1" "?" "InChI=1S/C7H5ClN2O2/c8-3-1-4-6(2-5(3)11)12-7(9)10-4/h1-2,11H,(H2,9,10)" "DICNWOXTWUJPIQ-UHFFFAOYSA-N" FALSE FALSE 1070 3 4 "17511-60-3" "DTXSID8036312" "4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, propanoate" "EPA_DSSTox" "CCC(=O)OC1CC2CC1C1CC=CC21" "?" "InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3" "BLBJUGKATXCWET-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17514-68-0" "DTXSID30604010" "7-Chloro-3-methyl-1-benzothiophene" "EPA_DSSTox" "CC1=CSC2C(Cl)=CC=CC=21" "?" "InChI=1S/C9H7ClS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,1H3" "PIURQZBTTSWWOY-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "17518-47-7" "DTXSID4066208" "1-Naphthaleneethanethioamide" "EPA_DSSTox" "NC(=S)CC1C=CC=C2C=CC=CC2=1" "?" "InChI=1S/C12H11NS/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "FUDCGMJJFOGQFO-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "1752-30-3" "DTXSID6044480" "Acetone thiosemicarbazide" "EPA_DSSTox" "CC(C)=NNC(N)=S" "?" "InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)" "FQUDPIIGGVBZEQ-UHFFFAOYSA-N" TRUE FALSE 48.5 1 2 "17526-94-2" "DTXSID0044606" "3,3'-(4-Methylbenzene-1,3-diyl)bis(1,1-dimethylurea)" "EPA_DSSTox" "CC1=CC=C(C=C1NC(=O)N(C)C)NC(=O)N(C)C" "?" "InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)" "KDQTUCKOAOGTLT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1754-49-0" "DTXSID50169979" "Phosphonic acid, phenyl-, diethyl ester" "EPA_DSSTox" "CCOP(=O)(OCC)C1C=CC=CC=1" "?" "InChI=1S/C10H15O3P/c1-3-12-14(11,13-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" "VZEGPPPCKHRYGO-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "1754-58-1" "DTXSID6041846" "Diamidafos" "EPA_DSSTox" "CNP(=O)(NC)OC1C=CC=CC=1" "?" "InChI=1S/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)" "ZKIBFASDNPOJFP-UHFFFAOYSA-N" FALSE FALSE 140 2 3 "1755-97-1" "DTXSID7073274" "1,3,2-Dioxathiane, 5,5-dimethyl-, 2,2-dioxide" "EPA_DSSTox" "CC1(C)COS(=O)(=O)OC1" "?" "InChI=1S/C5H10O4S/c1-5(2)3-8-10(6,7)9-4-5/h3-4H2,1-2H3" "TVAKWODGKZEADD-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "17557-23-2" "DTXSID8025707" "Neopentyl glycol diglycidyl ether" "EPA_DSSTox" "CC(C)(COCC1CO1)COCC1CO1" "?" "InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3" "KUAUJXBLDYVELT-UHFFFAOYSA-N" FALSE TRUE 4500 3 5 "17560-51-9" "DTXSID6045167" "Metolazone" "EPA_DSSTox" "CC1C=CC=CC=1N1C(C)NC2C=C(Cl)C(=CC=2C1=O)S(N)(=O)=O" "?" "InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)" "AQCHWTWZEMGIFD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17564-81-7" NA NA "Public_CrossChecked" "CC1(C)CC(CC(C)C1)OC(=O)COC1=CC(=CC=C1)C(F)(F)F" "?" "InChI=1S/C18H23F3O3/c1-12-7-15(10-17(2,3)9-12)24-16(22)11-23-14-6-4-5-13(8-14)18(19,20)21/h4-6,8,12,15H,7,9-11H2,1-3H3" "GNZUTADJQOWUFX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "17564-84-0" NA NA "Public_CrossChecked" "CC1CC(CC(C)(C)C1)OC(=O)COC1C=CC(Cl)=CC=1" "?" "InChI=1S/C17H23ClO3/c1-12-8-15(10-17(2,3)9-12)21-16(19)11-20-14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3" "NTTYCVOEHUDYOK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17576-88-4" NA NA "Public_CrossChecked" "CN(C)C1C=CC(=CC=1)N=NC1=CC(Br)=CC=C1" "?" "InChI=1S/C14H14BrN3/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(15)10-13/h3-10H,1-2H3" "XMJQUNYUCLITRE-UHFFFAOYSA-N" FALSE TRUE 13000 4 5 "17578-43-7" "DTXSID90170024" "Menthol N-methylcarbamate" "EPA_DSSTox" "CC(C)C1CCC(C)CC1OC(=O)NC" "?" "InChI=1S/C12H23NO2/c1-8(2)10-6-5-9(3)7-11(10)15-12(14)13-4/h8-11H,5-7H2,1-4H3,(H,13,14)" "MFECVIRCZJLBCY-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17578-44-8" NA NA "Public_CrossChecked" "CC1(C)C(OC(=O)NC)C2(C)CC1CC2" "?" "InChI=1S/C12H21NO2/c1-11(2)8-5-6-12(3,7-8)9(11)15-10(14)13-4/h8-9H,5-7H2,1-4H3,(H,13,14)" "LZEAAJFXCGXOBU-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "1758-73-2" "DTXSID4029224" "Amino(imino)methanesulfinic acid" "EPA_DSSTox" "[H]/N=C(\N)/S(O)=O" "?" "InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5)" "FYOWZTWVYZOZSI-UHFFFAOYSA-N" FALSE FALSE 1120 3 4 "17590-01-1" NA NA "Public_CrossChecked" "CC(CC1C=CC=CC=1)NC(C#N)C1C=CC=CC=1" "?" "InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3" "NFHVTCJKAHYEQN-UHFFFAOYSA-N" TRUE FALSE 37.6 1 2 "1760-24-3" "DTXSID5027433" "N-[3-(Trimethoxysilyl)propyl]ethane-1,2-diamine" "EPA_DSSTox" "CO[Si](CCCNCCN)(OC)OC" "?" "InChI=1S/C8H22N2O3Si/c1-11-14(12-2,13-3)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3" "PHQOGHDTIVQXHL-UHFFFAOYSA-N" FALSE FALSE 1897 3 4 "17601-49-9" "DTXSID1075012" "2,3,5-Triiodobenzoic acid dimethylamine salt" "EPA_DSSTox" "OC(=O)C1C=C(I)C=C(I)C=1I" "[NH2+](C)C" "InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)" "ZMZGFLUUZLELNE-UHFFFAOYSA-N" FALSE FALSE 813 3 4 "17606-31-4" "DTXSID6058001" "Bensultap" "EPA_DSSTox" "CN(C)C(CSS(=O)(=O)C1C=CC=CC=1)CSS(=O)(=O)C1C=CC=CC=1" "?" "InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3" "YFXPPSKYMBTNAV-UHFFFAOYSA-N" FALSE FALSE 1105 3 4 "17617-23-1" "DTXSID1023071" "Flurazepam" "EPA_DSSTox" "CCN(CCN1C(=O)CN=C(C2C=CC=CC=2F)C2C=C(Cl)C=CC1=2)CC" "?" "InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3" "SAADBVWGJQAEFS-UHFFFAOYSA-N" FALSE FALSE 980 3 4 "17654-88-5" "DTXSID00170151" "2H-1,3,4-Thiadiazole-2-thione, 5-mercapto-3-phenyl-" "EPA_DSSTox" "S=C1SC(=S)NN1C1C=CC=CC=1" "?" "InChI=1S/C8H6N2S3/c11-7-9-10(8(12)13-7)6-4-2-1-3-5-6/h1-5H,(H,9,11)" "JRFUIXXCQSIOEB-UHFFFAOYSA-N" FALSE FALSE 763 3 4 "1766-91-2" "DTXSID3048815" "Penflutizide" "EPA_DSSTox" "CCCCCC1NS(=O)(=O)C2=CC(=C(C=C2N1)C(F)(F)F)S(N)(=O)=O" "?" "InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)" "AKHXXQAIVSMYIS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17667-23-1" "DTXSID30170169" "Diospyrol" "EPA_DSSTox" "CC1C=C(O)C2=C(C=1)C=CC(C1C=CC3C=C(C)C=C(O)C=3C=1O)=C2O" "?" "InChI=1S/C22H18O4/c1-11-7-13-3-5-15(21(25)19(13)17(23)9-11)16-6-4-14-8-12(2)10-18(24)20(14)22(16)26/h3-10,23-26H,1-2H3" "ATGBDIJBTXFUFY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1768-31-6" "DTXSID7021651" "1,1,1,3,3-Pentachloropropanone" "EPA_DSSTox" "O=C(C(Cl)Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C3HCl5O/c4-2(5)1(9)3(6,7)8/h2H" "RVSIFWBAGVMQKT-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "17688-68-5" "DTXSID6051801" "4-Phenylthiomorpholine 1,1-dioxide" "EPA_DSSTox" "O=S1(=O)CCN(CC1)C1C=CC=CC=1" "?" "InChI=1S/C10H13NO2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5H,6-9H2" "OLQHDKQJHKZUNN-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "17689-77-9" "DTXSID3027792" "Ethyltriacetoxysilane" "EPA_DSSTox" "CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O" "?" "InChI=1S/C8H14O6Si/c1-5-15(12-6(2)9,13-7(3)10)14-8(4)11/h5H2,1-4H3" "KXJLGCBCRCSXQF-UHFFFAOYSA-N" FALSE FALSE 1460 3 4 "17692-24-9" "DTXSID00170217" "Bisoxatin" "EPA_DSSTox" "OC1C=CC(=CC=1)C1(OC2C=CC=CC=2NC1=O)C1C=CC(O)=CC=1" "?" "InChI=1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)" "BPKUDUSVDVLOPY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17692-31-8" "DTXSID0045624" "Dropropizine" "EPA_DSSTox" "OCC(O)CN1CCN(CC1)C1C=CC=CC=1" "?" "InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2" "PTVWPYVOOKLBCG-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "176972-62-6" NA NA "Public_CrossChecked" "COC(=O)NC(CC1C=CC=CC=1)C(O)CCl" "?" "InChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)" "ZAZXPIZQYVPWAW-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "1770-80-5" "DTXSID1051802" "Dibutyl chlorendate" "EPA_DSSTox" "CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl" "?" "InChI=1S/C17H20Cl6O4/c1-3-5-7-26-13(24)9-10(14(25)27-8-6-4-2)16(21)12(19)11(18)15(9,20)17(16,22)23/h9-10H,3-8H2,1-2H3" "UJAHPBDUQZFDLA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "17702-57-7" "DTXSID9041992" "Formparanate" "EPA_DSSTox" "CC1=CC(=CC=C1N=CN(C)C)OC(=O)NC" "?" "InChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)" "NPCUJHYOBSHUJJ-UHFFFAOYSA-N" TRUE FALSE 7.2 1 2 "17702-79-3" NA NA "Public_CrossChecked" "CC1C=C(C)N=C(N=1)SP(=S)(OCCC)OCC" "?" "InChI=1S/C11H19N2O2PS2/c1-5-7-15-16(17,14-6-2)18-11-12-9(3)8-10(4)13-11/h8H,5-7H2,1-4H3" "NHYHUYCPBYGOOU-UHFFFAOYSA-N" FALSE FALSE 79 2 3 "177313-65-4" NA NA "Public_CrossChecked" "COC1C=CC=CC=1OCC1SCCN1C(=O)CC(=O)OCC" "?" "InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3" "WSYVIAQNTFPTBI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "17737-65-4" "DTXSID2046121" "Clonixin" "EPA_DSSTox" "CC1C(Cl)=CC=CC=1NC1N=CC=CC=1C(O)=O" "?" "InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)" "CLOMYZFHNHFSIQ-UHFFFAOYSA-N" FALSE FALSE 335 2 4 "17751-68-7" NA NA "Public_CrossChecked" "CCC(COC(C[N+]1C=CC=CC=1)C1=CC(Cl)=C(Cl)C=C1)CCCC" "[Br-]" "InChI=1S/C21H28Cl2NO/c1-3-5-9-17(4-2)16-25-21(15-24-12-7-6-8-13-24)18-10-11-19(22)20(23)14-18/h6-8,10-14,17,21H,3-5,9,15-16H2,1-2H3/q+1" "GKGNKVGHUZEFEO-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17751-69-8" NA NA "Public_CrossChecked" "CCCCCCCCOC(C[N+]1C=CC=CC=1)C1C=CC(=CC=1)C1CCCCC1" "[Br-]" "InChI=1S/C27H40NO/c1-2-3-4-5-6-13-22-29-27(23-28-20-11-8-12-21-28)26-18-16-25(17-19-26)24-14-9-7-10-15-24/h8,11-12,16-21,24,27H,2-7,9-10,13-15,22-23H2,1H3/q+1" "FRHJERNVLXAZPP-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17751-71-2" NA NA "Public_CrossChecked" "CCCCC(COC(C[N+]1C=CC=CC=1)C1C=CC(=CC=1)C1CCCCC1)CC" "[Br-]" "InChI=1S/C27H40NO/c1-3-5-12-23(4-2)22-29-27(21-28-19-10-7-11-20-28)26-17-15-25(16-18-26)24-13-8-6-9-14-24/h7,10-11,15-20,23-24,27H,3-6,8-9,12-14,21-22H2,1-2H3/q+1" "CPODUHMKBUZAOX-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17751-72-3" NA NA "Public_CrossChecked" "CCCCC(COC(C[N+]1C=CC=CC=1)C1C=CC=C(C=1)C1CCCCC1)CC" "[Br-]" "InChI=1S/C27H40NO/c1-3-5-13-23(4-2)22-29-27(21-28-18-10-7-11-19-28)26-17-12-16-25(20-26)24-14-8-6-9-15-24/h7,10-12,16-20,23-24,27H,3-6,8-9,13-15,21-22H2,1-2H3/q+1" "FBPKWASRJVVXFC-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17751-73-4" NA NA "Public_CrossChecked" "CCCCC(COC(C[N+]1C=CC=CC=1)C1C=CC(=CC=1)C1CCCC1)CC" "[Br-]" "InChI=1S/C26H38NO/c1-3-5-11-22(4-2)21-28-26(20-27-18-9-6-10-19-27)25-16-14-24(15-17-25)23-12-7-8-13-23/h6,9-10,14-19,22-23,26H,3-5,7-8,11-13,20-21H2,1-2H3/q+1" "HIYANLXZCCUWEO-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17751-75-6" NA NA "Public_CrossChecked" "CCCCCCCCOC(C[N+]1C=CC=CC=1)C1C=CC(=CC=1)C(C)(C)C" "[Br-]" "InChI=1S/C25H38NO/c1-5-6-7-8-9-13-20-27-24(21-26-18-11-10-12-19-26)22-14-16-23(17-15-22)25(2,3)4/h10-12,14-19,24H,5-9,13,20-21H2,1-4H3/q+1" "UIZWZTBNNPDFFW-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17751-76-7" NA NA "Public_CrossChecked" "CCCCOC(C[N+]1C=CC=CC=1)C1C=CC=CC=1" "[Br-]" "InChI=1S/C17H22NO/c1-2-3-14-19-17(16-10-6-4-7-11-16)15-18-12-8-5-9-13-18/h4-13,17H,2-3,14-15H2,1H3/q+1" "BPPJJPPPAVOYSI-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17751-77-8" NA NA "Public_CrossChecked" "CC(CC)OC(C[N+]1C=CC=CC=1)C1C=CC=CC=1" "[Br-]" "InChI=1S/C17H22NO/c1-3-15(2)19-17(16-10-6-4-7-11-16)14-18-12-8-5-9-13-18/h4-13,15,17H,3,14H2,1-2H3/q+1" "IHHRMNOAFCHGGG-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17754-90-4" "DTXSID5022271" "4-(Diethylamino)salicylaldehyde" "EPA_DSSTox" "CCN(CC)C1C=C(O)C(C=O)=CC=1" "?" "InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3" "XFVZSRRZZNLWBW-UHFFFAOYSA-N" FALSE TRUE 2262 3 5 "1776-83-6" "DTXSID1042368" "Quintiofos" "EPA_DSSTox" "CCOP(=S)(OC1=CC=CC2C=CC=NC=21)C1C=CC=CC=1" "?" "InChI=1S/C17H16NO2PS/c1-2-19-21(22,15-10-4-3-5-11-15)20-16-12-6-8-14-9-7-13-18-17(14)16/h3-13H,2H2,1H3" "OYFLKNAULOKYRI-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "17766-26-6" "DTXSID1044853" "Trisodium 2,4,6-trithioxo-1,3,5-triazinane-1,3,5-triide" "EPA_DSSTox" "S=C1NC(=S)NC(=S)N1" "[Na+].[Na+].[Na+]" "InChI=1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)" "WZRRRFSJFQTGGB-UHFFFAOYSA-N" FALSE FALSE 1182 3 4 "17773-10-3" NA NA "Public_CrossChecked" "C[N+](C)(C)CCO" "[I-]" "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" "OEYIOHPDSNJKLS-UHFFFAOYSA-N" FALSE TRUE 6640 4 5 "17773-41-0" "DTXSID80884986" "Butanenitrile, 2-hydroxy-4-(methylthio)-" "EPA_DSSTox" "CSCCC(O)C#N" "?" "InChI=1S/C5H9NOS/c1-8-3-2-5(7)4-6/h5,7H,2-3H2,1H3" "VWWOJJANXYSACS-UHFFFAOYSA-N" TRUE FALSE 48 1 2 "1778-08-1" "DTXSID70170380" "Salicylamide, N,N-dimethyl-" "EPA_DSSTox" "CN(C)C(=O)C1C=CC=CC=1O" "?" "InChI=1S/C9H11NO2/c1-10(2)9(12)7-5-3-4-6-8(7)11/h3-6,11H,1-2H3" "UBAYZMJYXBTDBB-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "17780-75-5" "DTXSID3045778" "Clorgyline hydrochloride" "EPA_DSSTox" "CN(CC#C)CCCOC1=CC=C(Cl)C=C1Cl" "Cl" "InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3" "BTFHLQRNAMSNLC-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "17781-31-6" "DTXSID4042256" "Parinol" "EPA_DSSTox" "OC(C1=CN=CC=C1)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H" "NBNTWDUNCHRWMT-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "17788-00-0" "DTXSID8066264" "Phenol, 2,4-dichloro-3-methyl-" "EPA_DSSTox" "CC1C(Cl)=C(O)C=CC=1Cl" "?" "InChI=1S/C7H6Cl2O/c1-4-5(8)2-3-6(10)7(4)9/h2-3,10H,1H3" "GIXSFSVVKULPEK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1779-48-2" "DTXSID0027436" "Phenylphosphinic acid" "EPA_DSSTox" "OP(=O)C1C=CC=CC=1" "?" "InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)" "MLCHBQKMVKNBOV-UHFFFAOYSA-N" FALSE FALSE 1345 3 4 "17796-82-6" "DTXSID8027793" "N-(Cyclohexylthio)phthalimide" "EPA_DSSTox" "O=C1C2C=CC=CC=2C(=O)N1SC1CCCCC1" "?" "InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2" "UEZWYKZHXASYJN-UHFFFAOYSA-N" FALSE TRUE 2600 3 5 "17804-49-8" NA NA "Public_CrossChecked" "OC1C2=C(C=C(C=1N=NC1C=CC=CC=1)S(O)(=O)=O)C=C(C=C2NC1N=C(Cl)N=C(Cl)N=1)S(O)(=O)=O" "?" "InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)" "ZJUUTHDAOGJGDU-UHFFFAOYSA-N" FALSE TRUE 7460 4 5 "17810-51-4" NA NA "Public_CrossChecked" "CCCCOC(C[N+]1C=CC=CC=1)C1=CC=C(CCCCCCCC)C=C1" "[Br-]" "InChI=1S/C25H38NO/c1-3-5-7-8-9-11-14-23-15-17-24(18-16-23)25(27-21-6-4-2)22-26-19-12-10-13-20-26/h10,12-13,15-20,25H,3-9,11,14,21-22H2,1-2H3/q+1" "BYHINAGYQODHKS-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17810-52-5" NA NA "Public_CrossChecked" "CCCCC(COC(C[N+]1C=CC=CC=1)C1C=CC=C(Cl)C=1)CC" "[Br-]" "InChI=1S/C21H29ClNO/c1-3-5-10-18(4-2)17-24-21(16-23-13-7-6-8-14-23)19-11-9-12-20(22)15-19/h6-9,11-15,18,21H,3-5,10,16-17H2,1-2H3/q+1" "OYXCPVWNJKBCPL-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17810-53-6" NA NA "Public_CrossChecked" "CCCCCOC(C[N+]1C=CC=CC=1)C1C=CC(=CC=1)C1CCCC1" "[Br-]" "InChI=1S/C23H32NO/c1-2-3-9-18-25-23(19-24-16-7-4-8-17-24)22-14-12-21(13-15-22)20-10-5-6-11-20/h4,7-8,12-17,20,23H,2-3,5-6,9-11,18-19H2,1H3/q+1" "RFARLOHXCZLDJZ-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "17831-71-9" "DTXSID2026107" "Tetraethylene glycol diacrylate" "EPA_DSSTox" "C=CC(=O)OCCOCCOCCOCCOC(=O)C=C" "?" "InChI=1S/C14H22O7/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2/h3-4H,1-2,5-12H2" "HCLJOFJIQIJXHS-UHFFFAOYSA-N" FALSE FALSE 813 3 4 "17854-59-0" "DTXSID90170504" "Mepixanox" "EPA_DSSTox" "COC1C=CC2=C(OC3C=CC=CC=3C2=O)C=1CN1CCCCC1" "?" "InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3" "PYSOHOOUXFWCFF-UHFFFAOYSA-N" FALSE FALSE 183 2 3 "1786-08-9" "DTXSID6051805" "Nerol oxide" "EPA_DSSTox" "CC(C)=CC1CC(C)=CCO1" "?" "InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3" "FRISMOQHTLZZRP-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "17865-32-6" NA NA "Public_CrossChecked" "C[Si](OC)(OC)C1CCCCC1" "?" "InChI=1S/C9H20O2Si/c1-10-12(3,11-2)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3" "SJJCABYOVIHNPZ-UHFFFAOYSA-N" FALSE TRUE 2762 3 5 "17867-69-5" "DTXSID10170521" "Benzoic acid, 2-((hexyloxy)carbonyloxy)- (9CI)" "EPA_DSSTox" "CCCCCCOC(=O)OC1C=CC=CC=1C(O)=O" "?" "InChI=1S/C14H18O5/c1-2-3-4-7-10-18-14(17)19-12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)" "XSIAKDCMDYUKNA-UHFFFAOYSA-N" FALSE TRUE 3447 3 5 "178671-58-4" "DTXSID70170522" "2-Propenoic acid, 2-cyano-3,3-diphenyl-2,2-bis(((2-cyano-1-oxo-3,3-diphenyl-2-propenyl)oxy)methyl)-1,3-propanediyl ester" "EPA_DSSTox" "N#CC(=C(C1C=CC=CC=1)C1C=CC=CC=1)C(=O)OCC(COC(=O)C(C#N)=C(C1C=CC=CC=1)C1C=CC=CC=1)(COC(=O)C(C#N)=C(C1C=CC=CC=1)C1C=CC=CC=1)COC(=O)C(C#N)=C(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C69H48N4O8/c70-41-57(61(49-25-9-1-10-26-49)50-27-11-2-12-28-50)65(74)78-45-69(46-79-66(75)58(42-71)62(51-29-13-3-14-30-51)52-31-15-4-16-32-52,47-80-67(76)59(43-72)63(53-33-17-5-18-34-53)54-35-19-6-20-36-54)48-81-68(77)60(44-73)64(55-37-21-7-22-38-55)56-39-23-8-24-40-56/h1-40H,45-48H2" "CVSXFBFIOUYODT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "178671-69-7" NA NA "Public_CrossChecked" "N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N" "?" "InChI=1S/C17H16N4O8/c18-5-1-13(22)26-9-17(10-27-14(23)2-6-19,11-28-15(24)3-7-20)12-29-16(25)4-8-21/h1-4,9-12H2" "HTQAGAJZBGSZIY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1787-44-6" "DTXSID70170527" "(2H3)Methyltriphenylphosphonium bromide" "EPA_DSSTox" "C[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1" "[Br-]" "InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1" "AZFQCTBZOPUVOW-UHFFFAOYSA-N" FALSE FALSE 118 2 3 "1787-61-7" "DTXSID4061969" "C.I. Mordant Black 11, monosodium salt" "EPA_DSSTox" "[O-][N+](=O)C1=CC2C(=CC(O)=C(N=NC3C=CC4C=CC=CC=4C=3O)C=2C=C1)S(O)(=O)=O" "[Na+]" "InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)" "GDHWAXDSTKHEAZ-UHFFFAOYSA-N" FALSE TRUE 17590 4 5 "178949-82-1" "DTXSID1051806" "N,N'-Ethylenedi-(L-aspartic acid) trisodium salt" "EPA_DSSTox" "OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" "VKZRWSNIWNFCIQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "17902-23-7" NA NA "Public_CrossChecked" "O=c1[nH]c(=O)c(F)c[n]1C1CCCO1" "?" "InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)" "WFWLQNSHRPWKFK-UHFFFAOYSA-N" FALSE FALSE 930 3 4 "17924-92-4" "DTXSID0021460" "Zearalenone" "EPA_DSSTox" "CC1CCCC(=O)CCCC=CC2C=C(O)C=C(O)C=2C(=O)O1 |t:10|" "?" "InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+" "MBMQEIFVQACCCH-XVNBXDOJSA-N" FALSE TRUE NA 4 5 "17929-34-9" "DTXSID80170790" "2-Benzoxazolinone, 5-chloro-3-hydroxymethyl-" "EPA_DSSTox" "OCN1C(=O)OC2C=CC(Cl)=CC1=2" "?" "InChI=1S/C8H6ClNO3/c9-5-1-2-7-6(3-5)10(4-11)8(12)13-7/h1-3,11H,4H2" "FSCPTWHCVYVMGT-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1795-58-0" NA NA "Public_CrossChecked" "COC(=O)C(CC(=O)OC)SP(=O)(OC)OC" "?" "InChI=1S/C8H15O7PS/c1-12-7(9)5-6(8(10)13-2)17-16(11,14-3)15-4/h6H,5H2,1-4H3" "ZHVVLAPWOXUPHN-UHFFFAOYSA-N" FALSE FALSE 103 2 3 "17959-11-4" "DTXSID20170835" "Carbamic acid, (methoxyacetyl)methyl-, o-isopropoxyphenyl ester" "EPA_DSSTox" "COCC(=O)CNC(=O)OC1C=CC=CC=1OC(C)C" "?" "InChI=1S/C14H19NO5/c1-10(2)19-12-6-4-5-7-13(12)20-14(17)15-8-11(16)9-18-3/h4-7,10H,8-9H2,1-3H3,(H,15,17)" "ANLFXSZRALURDN-UHFFFAOYSA-N" FALSE FALSE 70 2 3 "17959-33-0" "DTXSID40170837" "Carbamic acid, (chloroacetyl)methyl-, m-cumenyl ester" "EPA_DSSTox" "CC(C)C1C=C(C=CC=1)OC(=O)NCC(=O)CCl" "?" "InChI=1S/C13H16ClNO3/c1-9(2)10-4-3-5-12(6-10)18-13(17)15-8-11(16)7-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)" "WSBNBVCLSWQGIC-UHFFFAOYSA-N" FALSE FALSE 280 2 3 "1797-74-6" "DTXSID8061977" "Benzeneacetic acid, 2-propenyl ester" "EPA_DSSTox" "C=CCOC(=O)CC1C=CC=CC=1" "?" "InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2" "ZCDYAMJXVAUTIM-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "1798-49-8" NA NA "Public_CrossChecked" "ClC1C=CC(=CC=1)C(OCCN1CCOCC1)C1C=CC=CC=1" "Cl" "InChI=1S/C19H22ClNO2/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)23-15-12-21-10-13-22-14-11-21/h1-9,19H,10-15H2" "CQDJBGPGXJWZTD-UHFFFAOYSA-N" FALSE FALSE 710 3 4 "1798-50-1" "DTXSID90170867" "Azacyclonol hydrochloride [NF]" "EPA_DSSTox" "OC(C1CCNCC1)(C1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2" "ZMISODWVFHHWNR-UHFFFAOYSA-N" FALSE FALSE 984 3 4 "17980-47-1" "DTXSID1044857" "Triethoxy(2-methylpropyl)silane" "EPA_DSSTox" "CC(C)C[Si](OCC)(OCC)OCC" "?" "InChI=1S/C10H24O3Si/c1-6-11-14(12-7-2,13-8-3)9-10(4)5/h10H,6-9H2,1-5H3" "ALVYUZIFSCKIFP-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "1799-79-7" "DTXSID30170881" "Benzimidazole, 5,6-dimethyl-2-trifluoromethyl-" "EPA_DSSTox" "CC1=CC2N=C(NC=2C=C1C)C(F)(F)F" "?" "InChI=1S/C10H9F3N2/c1-5-3-7-8(4-6(5)2)15-9(14-7)10(11,12)13/h3-4H,1-2H3,(H,14,15)" "TWDHFGXLFNUIKC-UHFFFAOYSA-N" FALSE FALSE 73 2 3 "18039-42-4" "DTXSID6044858" "5-Phenyl-1H-tetrazole" "EPA_DSSTox" "C1=CC=CC=C1C1NN=NN=1" "?" "InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)" "MARUHZGHZWCEQU-UHFFFAOYSA-N" FALSE FALSE 1901 3 4 "18046-21-4" "DTXSID8023050" "Fentiazac" "EPA_DSSTox" "OC(=O)CC1SC(=NC=1C1C=CC(Cl)=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)" "JIEKMACRVQTPRC-UHFFFAOYSA-N" FALSE FALSE 409 2 4 "180591-20-2" "DTXSID90625266" "N-[(1,3-Benzothiazol-2-yl)sulfanyl]-N-benzyl-1-phenylmethanamine" "EPA_DSSTox" "C(C1C=CC=CC=1)N(CC1C=CC=CC=1)SC1=NC2=CC=CC=C2S1" "?" "InChI=1S/C21H18N2S2/c1-3-9-17(10-4-1)15-23(16-18-11-5-2-6-12-18)25-21-22-19-13-7-8-14-20(19)24-21/h1-14H,15-16H2" "OJHFUROULITOCP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "18063-03-1" "DTXSID4073417" "Benzamide, 2,6-difluoro-" "EPA_DSSTox" "NC(=O)C1C(F)=CC=CC=1F" "?" "InChI=1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)" "AVRQBXVUUXHRMY-UHFFFAOYSA-N" FALSE FALSE 1075 3 4 "18069-17-5" "DTXSID4021632" "2-Methylpentanedioic acid" "EPA_DSSTox" "CC(CCC(O)=O)C(O)=O" "?" "InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)" "AQYCMVICBNBXNA-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "180793-94-6" "DTXSID30171015" "1,3,4-Thiadiazol-2-amine, N-(4-iodophenyl)-5-(2-(10H-phenothiazin-10-yl)ethyl)-" "EPA_DSSTox" "IC1C=CC(=CC=1)NC1=NN=C(CCN2C3C=CC=CC=3SC3C=CC=CC2=3)S1" "?" "InChI=1S/C22H17IN4S2/c23-15-9-11-16(12-10-15)24-22-26-25-21(29-22)13-14-27-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)27/h1-12H,13-14H2,(H,24,26)" "NMCYQWYMASWXRJ-UHFFFAOYSA-N" FALSE TRUE 3100 3 5 "1808-26-0" NA NA "Public_CrossChecked" "CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC" "?" "InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3" "SNXPWYFWAZVIAU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1809-19-4" "DTXSID0027438" "Dibutyl phosphite" "EPA_DSSTox" "CCCCOP(=O)OCCCC" "?" "InChI=1S/C8H19O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h12H,3-8H2,1-2H3" "NFJPGAKRJKLOJK-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "1809-20-7" "DTXSID7061988" "Phosphonic acid, bis(1-methylethyl) ester" "EPA_DSSTox" "CC(C)OP(=O)OC(C)C" "?" "InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3" "BLKXLEPPVDUHBY-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "18109-81-4" "DTXSID0046270" "Butamirate citrate" "EPA_DSSTox" "CCC(C(=O)OCCOCCN(CC)CC)C1C=CC=CC=1" "C(C(O)=O)(CC(O)=O)(O)CC(=O)O" "InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3" "DDVUMDPCZWBYRA-UHFFFAOYSA-N" FALSE TRUE 4164 3 5 "1812-30-2" "DTXSID40171081" "Bromazepam" "EPA_DSSTox" "O=C1CN=C(C2C=CC=CN=2)C2C=C(Br)C=CC=2N1" "?" "InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)" "VMIYHDSEFNYJSL-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "18127-01-0" "DTXSID6044808" "3-(4-tert-Butylphenyl)propanal" "EPA_DSSTox" "CC(C)(C)C1=CC=C(CCC=O)C=C1" "?" "InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3" "FZJUFJKVIYFBSY-UHFFFAOYSA-N" FALSE TRUE 2700 3 5 "181274-17-9" "DTXSID3034614" "Flucarbazone-sodium" "EPA_DSSTox" "CN1C(=NN(C1=O)C(=O)NS(=O)(=O)C1C=CC=CC=1OC(F)(F)F)OC" "[Na+]" "InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)" "GINFBXXYGUODAT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "181587-01-9" "DTXSID6058003" "Ethiprole" "EPA_DSSTox" "CCS(=O)C1=C(N)N(N=C1C#N)C1C(Cl)=CC(=CC=1Cl)C(F)(F)F" "?" "InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3" "FNELVJVBIYMIMC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "18169-57-8" "DTXSID0066329" "Silane, trichloro(2-methylpropyl)-" "EPA_DSSTox" "CC(C)C[Si](Cl)(Cl)Cl" "?" "InChI=1S/C4H9Cl3Si/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3" "GBXOGFTVYQSOID-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1817-73-8" "DTXSID4024646" "2-Bromo-4,6-dinitroaniline" "EPA_DSSTox" "NC1C(Br)=CC(=CC=1[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2" "KWMDHCLJYMVBNS-UHFFFAOYSA-N" FALSE TRUE 4100 3 5 "18171-19-2" NA NA "Public_CrossChecked" "C[Si](CCCCl)(OC)OC" "?" "InChI=1S/C6H15ClO2Si/c1-8-10(3,9-2)6-4-5-7/h4-6H2,1-3H3" "KNTKCYKJRSMRMZ-UHFFFAOYSA-N" FALSE FALSE NA NA NA "18172-33-3" "DTXSID00891798" "Cyclopiazonic acid" "EPA_DSSTox" "CC(=O)C1C(=O)N2C(C3C(CC4=CC=CC5NC=C3C=54)C2(C)C)C=1O" "?" "InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3" "SZINUGQCTHLQAZ-UHFFFAOYSA-N" TRUE FALSE 36 1 2 "18179-67-4" "DTXSID40171187" "Sulfamethoxydiazine sodium" "EPA_DSSTox" "COC1=CN=C(NS(=O)(=O)C2C=CC(N)=CC=2)N=C1" "[Na+]" "InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)" "GPTONYMQFTZPKC-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "18181-70-9" "DTXSID8040278" "Iodenphos" "EPA_DSSTox" "COP(=S)(OC1=CC(Cl)=C(I)C=C1Cl)OC" "?" "InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3" "LFVLUOAHQIVABZ-UHFFFAOYSA-N" FALSE TRUE 2330 3 5 "18188-17-5" NA NA "Public_CrossChecked" "COCC(C=C)C1C=CC=CC=1OC(=O)NC" "?" "InChI=1S/C13H17NO3/c1-4-10(9-16-3)11-7-5-6-8-12(11)17-13(15)14-2/h4-8,10H,1,9H2,2-3H3,(H,14,15)" "DHGJHURZBNKHAO-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "1820-50-4" "DTXSID20883756" "2,4-Dioxaspiro[5.5]undec-8-ene, 3-(3-cyclohexen-1-yl)-" "EPA_DSSTox" "C1C=CCCC1C1OCC2(CC=CCC2)CO1" "?" "InChI=1S/C15H22O2/c1-3-7-13(8-4-1)14-16-11-15(12-17-14)9-5-2-6-10-15/h1-3,5,13-14H,4,6-12H2" "GGKXOBDOBZUKPG-UHFFFAOYSA-N" FALSE TRUE 5190 4 5 "18225-94-0" "DTXSID30171272" "Benzimidazole, 5-fluoro-4,6,7-trichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC1C(Cl)=C2NC(=NC2=C(Cl)C=1Cl)C(F)(F)F" "?" "InChI=1S/C8HCl3F4N2/c9-1-2(10)5-6(3(11)4(1)12)17-7(16-5)8(13,14)15/h(H,16,17)" "NJSKGSOZKZRINK-UHFFFAOYSA-N" TRUE FALSE 2.386 1 1 "182349-12-8" NA NA "Public_CrossChecked" "CC1=CN=CC(CN2CCC(CC2)=C2C3=NC=CC=C3CCC3C=C(Cl)C=CC=32)=C1" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3" "WUZYKBABMWJHDL-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "1824-50-6" "DTXSID1045114" "Benzylhydrochlorothiazide" "EPA_DSSTox" "NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1=CC=CC=C1)NS2(=O)=O" "?" "InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)" "BWSSMIJUDVUASQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1824-58-4" "DTXSID1046215" "Ethiazide" "EPA_DSSTox" "CCC1NS(=O)(=O)C2C=C(C(Cl)=CC=2N1)S(N)(=O)=O" "?" "InChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)" "VXLCNTLWWUDBSO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1824-81-3" "DTXSID0044860" "6-Methylpyridin-2-amine" "EPA_DSSTox" "CC1C=CC=C(N)N=1" "?" "InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)" "QUXLCYFNVNNRBE-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "1825-58-7" "DTXSID0062000" "Silane, ethoxydimethylphenyl-" "EPA_DSSTox" "CCO[Si](C)(C)C1C=CC=CC=1" "?" "InChI=1S/C10H16OSi/c1-4-11-12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3" "FIHCECZPYHVEJO-UHFFFAOYSA-N" FALSE TRUE 2460 3 5 "18262-71-0" NA NA "Public_CrossChecked" "C1CCCC(N1)C1C=NC=CC=1" "OS(=O)(=O)O" "InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2" "MTXSIJUGVMTTMU-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "18268-70-7" "DTXSID8027797" "Tetraethylene glycol di(2-ethylhexanoate)" "EPA_DSSTox" "CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CCCC)CC" "?" "InChI=1S/C24H46O7/c1-5-9-11-21(7-3)23(25)30-19-17-28-15-13-27-14-16-29-18-20-31-24(26)22(8-4)12-10-6-2/h21-22H,5-20H2,1-4H3" "GYHPTPQZVBYHLC-UHFFFAOYSA-N" FALSE TRUE 18000 4 5 "18278-44-9" NA NA "Public_CrossChecked" "CNC(=O)CSP(C)(=S)OC" "?" "InChI=1S/C5H12NO2PS2/c1-6-5(7)4-11-9(3,10)8-2/h4H2,1-3H3,(H,6,7)" "YZQOKAIBYOGDHG-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "1830-54-2" "DTXSID5062007" "Pentanedioic acid, 3-oxo-, dimethyl ester" "EPA_DSSTox" "COC(=O)CC(=O)CC(=O)OC" "?" "InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3" "RNJOKCPFLQMDEC-UHFFFAOYSA-N" FALSE TRUE 4476 3 5 "18300-07-7" NA NA "Public_CrossChecked" "COP(=S)(CC)SCSCSP(=S)(CC)OC" "?" "InChI=1S/C8H20O2P2S5/c1-5-11(13,9-3)16-7-15-8-17-12(14,6-2)10-4/h5-8H2,1-4H3" "IPDFCGAQJIOBPK-UHFFFAOYSA-N" TRUE FALSE 3.9 1 1 "18300-10-2" NA NA "Public_CrossChecked" "CCP(=S)(OCC)SCSCSP(=S)(CC)OCC" "?" "InChI=1S/C10H24O2P2S5/c1-5-11-13(15,7-3)18-9-17-10-19-14(16,8-4)12-6-2/h5-10H2,1-4H3" "WYAIZMVWGQDHAX-UHFFFAOYSA-N" TRUE FALSE 2.3 1 1 "18318-83-7" "DTXSID90885025" "2-Hexene, 1,1-dimethoxy-, (2E)-" "EPA_DSSTox" "CCCC=CC(OC)OC" "?" "InChI=1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3" "OSVRJMZINDGZFB-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "183208-35-7" "DTXSID70437889" "5-Bromo-7-azaindole" "EPA_DSSTox" "BrC1=CC2C=CNC=2N=C1" "?" "InChI=1S/C7H5BrN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)" "LPTVWZSQAIDCEB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "18323-44-9" "DTXSID2022836" "Clindamycin" "EPA_DSSTox" "CC(Cl)C(NC(=O)C1CC(CCC)CN1C)C1OC(SC)C(O)C(O)C1O" "?" "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)" "KDLRVYVGXIQJDK-UHFFFAOYSA-N" FALSE TRUE 2619 3 5 "18355-25-4" "DTXSID30171434" "1-Trichloroacetyl-3-phenylsulfonylurea" "EPA_DSSTox" "O=C(NC(=O)C(Cl)(Cl)Cl)NS(=O)(=O)C1C=CC=CC=1" "?" "InChI=1S/C9H7Cl3N2O4S/c10-9(11,12)7(15)13-8(16)14-19(17,18)6-4-2-1-3-5-6/h1-5H,(H2,13,14,15,16)" "QKCCAZCOKNGFCB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1836-75-5" "DTXSID7020970" "Nitrofen" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)OC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H" "XITQUSLLOSKDTB-UHFFFAOYSA-N" FALSE TRUE 2412 3 5 "1836-77-7" "DTXSID0041775" "Chlornitrofen" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)OC1C(Cl)=CC(Cl)=CC=1Cl" "?" "InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H" "XQNAUQUKWRBODG-UHFFFAOYSA-N" FALSE TRUE 10800 4 5 "18370-87-1" "DTXSID20171468" "Ether, 2-(ethylthio)ethyl vinyl" "EPA_DSSTox" "CCSCCOC=C" "?" "InChI=1S/C6H12OS/c1-3-7-5-6-8-4-2/h3H,1,4-6H2,2H3" "JBYKCFLLZLHPIR-UHFFFAOYSA-N" FALSE TRUE 4920 3 5 "18379-25-4" "DTXSID5044861" "Trichloro(2,4,4-trimethylpentyl)silane" "EPA_DSSTox" "CC(CC(C)(C)C)C[Si](Cl)(Cl)Cl" "?" "InChI=1S/C8H17Cl3Si/c1-7(5-8(2,3)4)6-12(9,10)11/h7H,5-6H2,1-4H3" "XEPLIPFTDXHUHB-UHFFFAOYSA-N" NA FALSE NA NA NA "1838-59-1" "DTXSID4062016" "Formic acid, 2-propenyl ester" "EPA_DSSTox" "C=CCOC=O" "?" "InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2" "ZHHZHHSFKCANOC-UHFFFAOYSA-N" FALSE FALSE 124 2 3 "1843-05-6" "DTXSID9027441" "Octabenzone" "EPA_DSSTox" "CCCCCCCCOC1=CC(O)=C(C=C1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3" "QUAMTGJKVDWJEQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1845-38-1" NA NA "Public_CrossChecked" "CC1CC(CC(C)(C)C1)C=O" "?" "InChI=1S/C10H18O/c1-8-4-9(7-11)6-10(2,3)5-8/h7-9H,4-6H2,1-3H3" "XOKRGEQPFOCUDY-UHFFFAOYSA-N" FALSE TRUE 4140 3 5 "1847-24-1" "DTXSID6045115" "Floxacillin sodium salt" "EPA_DSSTox" "CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1C(F)=CC=CC=1Cl" "[Na+]" "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)" "UIOFUWFRIANQPC-UHFFFAOYSA-N" FALSE TRUE 11000 4 5 "1847-58-1" "DTXSID4027442" "Acetic acid, sulfo-, 1-dodecyl ester, sodium salt" "EPA_DSSTox" "CCCCCCCCCCCCOC(=O)CS(O)(=O)=O" "[Na+]" "InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18/h2-13H2,1H3,(H,16,17,18)" "LBIZZGIYNNLXQN-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "1847-63-8" "DTXSID30171651" "Nafoxidine hydrochloride" "EPA_DSSTox" "COC1=CC2CCC(=C(C3=CC=C(C=C3)OCCN3CCCC3)C=2C=C1)C1C=CC=CC=1" "Cl" "InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3" "JEYWNNAZDLFBFF-UHFFFAOYSA-N" FALSE FALSE 302 2 4 "18470-08-1" "DTXSID50171653" "Phosphorothioic acid, O,O-dimethyl O-p-menth-8-en-1-yl ester" "EPA_DSSTox" "CC(=C)C1CCC(C)(CC1)OP(=S)(OC)OC" "?" "InChI=1S/C12H23O3PS/c1-10(2)11-6-8-12(3,9-7-11)15-16(17,13-4)14-5/h11H,1,6-9H2,2-5H3" "HAFWUYTXWSLXRE-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "18470-09-2" NA NA "Public_CrossChecked" "CC(C)C1CCC(C)CC1OP(=S)(OC)OC" "?" "InChI=1S/C12H25O3PS/c1-9(2)11-7-6-10(3)8-12(11)15-16(17,13-4)14-5/h9-12H,6-8H2,1-5H3" "XBNXMZGGZRCJQS-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "18470-10-5" NA NA "Public_CrossChecked" "CC1(C)C(OP(=S)(OC)OC)C2(C)CC1CC2" "?" "InChI=1S/C12H23O3PS/c1-11(2)9-6-7-12(3,8-9)10(11)15-16(17,13-4)14-5/h9-10H,6-8H2,1-5H3" "NVBALASSUPWCIF-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "18479-58-8" "DTXSID8029317" "1,1,5-Trimethyl-6-heptenol" "EPA_DSSTox" "CC(CCCC(C)(C)O)C=C" "?" "InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3" "XSNQECSCDATQEL-UHFFFAOYSA-N" FALSE TRUE 3600 3 5 "1850-15-3" "DTXSID30171696" "Benzoic acid, thio-, anhydrosulfide" "EPA_DSSTox" "O=C(SC(=O)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C14H10O2S/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H" "KIHBJERLDDVXHD-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "18504-81-9" "DTXSID60171705" "Abbott 29590" "EPA_DSSTox" "O=C1CSC2N=CC=CC=2N1" "?" "InChI=1S/C7H6N2OS/c10-6-4-11-7-5(9-6)2-1-3-8-7/h1-3H,4H2,(H,9,10)" "BOASKSPVGGTZKJ-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "1851-71-4" "DTXSID50171714" "Formic acid, tetrathiobis(thio-, O,O-diethyl ester" "EPA_DSSTox" "CCOC(=S)SSSSC(=S)OCC" "?" "InChI=1S/C6H10O2S6/c1-3-7-5(9)11-13-14-12-6(10)8-4-2/h3-4H2,1-2H3" "AEQAMCGEBHCRLA-UHFFFAOYSA-N" FALSE FALSE 275 2 3 "1851-77-0" "DTXSID70171716" "Bisethylxanthate trisulfide" "EPA_DSSTox" "CCOC(=S)SSSC(=S)OCC" "?" "InChI=1S/C6H10O2S5/c1-3-7-5(9)11-13-12-6(10)8-4-2/h3-4H2,1-2H3" "XXYGYFJCOAIEEK-UHFFFAOYSA-N" FALSE FALSE 235 2 3 "185119-76-0" "DTXSID1043968" "Iodosulfuron-methyl" "EPA_DSSTox" "CC1N=C(NC(=O)NS(=O)(=O)C2C=C(I)C=CC=2C(=O)OC)N=C(N=1)OC" "?" "InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22)" "VWGAYSCWLXQJBQ-UHFFFAOYSA-N" FALSE TRUE 2678 3 5 "18516-18-2" "DTXSID4066381" "Propanal, 3-hydroxy-2-(hydroxymethyl)-2-methyl-" "EPA_DSSTox" "CC(CO)(CO)C=O" "?" "InChI=1S/C5H10O3/c1-5(2-6,3-7)4-8/h2,7-8H,3-4H2,1H3" "CBIFNLUPCWCNQT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1852-16-0" "DTXSID9027443" "N-(Butoxymethyl)acrylamide" "EPA_DSSTox" "CCCCOCNC(=O)C=C" "?" "InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4H,2-3,5-7H2,1H3,(H,9,10)" "UTSYWKJYFPPRAP-UHFFFAOYSA-N" FALSE FALSE 1030 3 4 "18527-35-0" "DTXSID40171763" "1H-Tetrazole, 5-(((m-chlorophenyl)thio)methyl)-" "EPA_DSSTox" "ClC1=CC(=CC=C1)SCC1=NNN=N1" "?" "InChI=1S/C8H7ClN4S/c9-6-2-1-3-7(4-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)" "QXHAUJZTOFQRPP-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "18559-59-6" "DTXSID1048756" "Trimethoquinol" "EPA_DSSTox" "COC1C=C(CC2NCCC3=CC(O)=C(O)C=C32)C=C(OC)C=1OC" "Cl" "InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3" "RGVPOXRFEPSFGH-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "18559-60-9" NA NA "Public_CrossChecked" "COC1C(=CC(CC2NCCC3C=C(O)C(O)=CC=32)=CC=1OC)OC" "Cl" "InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3" "RGVPOXRFEPSFGH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "18559-63-2" NA NA "Public_CrossChecked" "COC1C(=CC(CC2NCCC3C=C(O)C(O)=CC=32)=CC=1OC)OC" "?" "InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3" "RGVPOXRFEPSFGH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "18559-94-9" "DTXSID5021255" "Albuterol" "EPA_DSSTox" "CC(C)(C)NCC(O)C1C=C(CO)C(O)=CC=1" "?" "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" "NDAUXUAQIAJITI-UHFFFAOYSA-N" FALSE FALSE 660 3 4 "18591-81-6" "DTXSID30171813" "3-Amino-4-mercapto-6-methylpyridazine" "EPA_DSSTox" "CC1=CC(=S)C(N)=NN1" "?" "InChI=1S/C5H7N3S/c1-3-2-4(9)5(6)8-7-3/h2H,1H3,(H2,6,8)(H,7,9)" "JTHLLGLZDYRCRX-UHFFFAOYSA-N" FALSE FALSE 1975 3 4 "18596-51-5" NA NA "Public_CrossChecked" "CCP(=S)(OCC)SCOC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C11H15Cl2O2PS2/c1-3-15-16(17,4-2)18-8-14-11-6-5-9(12)7-10(11)13/h5-7H,3-4,8H2,1-2H3" "ANDKQEZSSZZOHA-UHFFFAOYSA-N" FALSE FALSE 112 2 3 "18596-67-3" NA NA "Public_CrossChecked" "CCCOP(=S)(CC)SCOC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C12H17Cl2O2PS2/c1-3-7-16-17(18,4-2)19-9-15-12-6-5-10(13)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3" "GQIMPJUQDSPLPN-UHFFFAOYSA-N" FALSE FALSE 79 2 3 "1861-40-1" "DTXSID3023899" "Benfluralin" "EPA_DSSTox" "CCCCN(CC)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O" "?" "InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3" "SMDHCQAYESWHAE-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "18636-88-9" "DTXSID00171885" "Benzo(a)phenazine, 7,12-dioxide" "EPA_DSSTox" "ON1C2C=CC=CC=2[N+](=O)C2C3C=CC=CC=3C=CC1=2" "?" "InChI=1S/C16H11N2O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10,19H/q+1" "QZSCIABUWORCNT-UHFFFAOYSA-N" FALSE TRUE 4617 3 5 "18637-00-8" "DTXSID00486481" "2-Ethoxybenzamidine hydrochloride" "EPA_DSSTox" "[H]/N=C(\N)/C1=CC=CC=C1OCC" "Cl" "InChI=1S/C9H12N2O/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H3,10,11)" "GOSDGLKRVHPJEV-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "18659-45-5" "DTXSID10171917" "Carbamic acid, methyl-, 6-(dimethylamino)thymyl ester" "EPA_DSSTox" "CC1C=CC(C(C)C)=C(OC(=O)NC)C=1N(C)C" "?" "InChI=1S/C14H22N2O2/c1-9(2)11-8-7-10(3)12(16(5)6)13(11)18-14(17)15-4/h7-9H,1-6H3,(H,15,17)" "BVSKMTSQXJSFKQ-UHFFFAOYSA-N" FALSE FALSE 67 2 3 "1866-31-5" "DTXSID8047509" "Allyl cinnamate" "EPA_DSSTox" "C=CCOC(=O)C=CC1C=CC=CC=1" "?" "InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2" "KCMITHMNVLRGJU-UHFFFAOYSA-N" FALSE FALSE 1520 3 4 "1867-66-9" "DTXSID4040137" "Ketamine hydrochloride" "EPA_DSSTox" "CNC1(CCCCC1=O)C1C=CC=CC=1Cl" "Cl" "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3" "YQEZLKZALYSWHR-UHFFFAOYSA-N" FALSE FALSE 447 2 4 "186817-80-1" "DTXSID9042334" "Propanoic acid, 2-hydroxy-, 2-ethylhexyl ester, (2S)-" "EPA_DSSTox" "CC(O)C(=O)OCC(CCCC)CC" "?" "InChI=1S/C11H22O3/c1-4-6-7-10(5-2)8-14-11(13)9(3)12/h9-10,12H,4-8H2,1-3H3" "FECDACOUYKFOOP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "18683-91-5" "DTXSID8022583" "Ambroxol" "EPA_DSSTox" "NC1C(CNC2CCC(O)CC2)=CC(Br)=CC=1Br" "?" "InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2" "JBDGDEWWOUBZPM-UHFFFAOYSA-N" FALSE TRUE 13400 4 5 "18694-40-1" "DTXSID4045422" "Epirizole" "EPA_DSSTox" "COC1=CC(C)=NN1C1=NC(=CC(C)=N1)OC" "?" "InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3" "RHAXSHUQNIEUEY-UHFFFAOYSA-N" FALSE FALSE 445 2 4 "18705-22-1" NA NA "Public_CrossChecked" "CCCOP(=O)(OCC#C)C1C=CC=CC=1" "?" "InChI=1S/C12H15O3P/c1-3-10-14-16(13,15-11-4-2)12-8-6-5-7-9-12/h1,5-9H,4,10-11H2,2H3" "YSVDXOJUVQMPCX-UHFFFAOYSA-N" FALSE FALSE 362 2 4 "18722-80-0" "DTXSID30171994" "Phosphorodithioic acid, O,O-dimethyl S-((phenylthio)-methyl) ester" "EPA_DSSTox" "COP(=S)(OC)SCSC1C=CC=CC=1" "?" "InChI=1S/C9H13O2PS3/c1-10-12(13,11-2)15-8-14-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3" "REKAQZOUNOBYJX-UHFFFAOYSA-N" TRUE FALSE 16 1 2 "18727-04-3" NA NA "Public_CrossChecked" "OC(=O)C(O)(CC(O)=O)CC(O)=O" "[Co+2]" "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" "KRKNYBCHXYNGOX-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "1874-54-0" "DTXSID80172052" "Psicofuranine" "EPA_DSSTox" "NC1=NC=NC2=C1N=CN2C1(CO)OC(CO)C(O)C1O" "?" "InChI=1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)" "BNZYRKVSCLSXSJ-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "18750-05-5" NA NA "Public_CrossChecked" "CCC(COC(=O)C1C=CC=CC=1C(=O)OCC1C=CC=CC=1)CCCC" "?" "InChI=1S/C23H28O4/c1-3-5-11-18(4-2)16-26-22(24)20-14-9-10-15-21(20)23(25)27-17-19-12-7-6-8-13-19/h6-10,12-15,18H,3-5,11,16-17H2,1-2H3" "RVBLXUAPXWEIPM-UHFFFAOYSA-N" FALSE TRUE 60000 4 5 "18771-38-5" "DTXSID3073420" "Propanedinitrile, [bis(ethylthio)methylene]-" "EPA_DSSTox" "CCSC(SCC)=C(C#N)C#N" "?" "InChI=1S/C8H10N2S2/c1-3-11-8(12-4-2)7(5-9)6-10/h3-4H2,1-2H3" "FJQWUIXBQMGVPS-UHFFFAOYSA-N" FALSE FALSE 780 3 4 "18773-63-2" "DTXSID00172079" "2-Biphenylcarboxylic acid, 2'-hydroxymethyl-" "EPA_DSSTox" "OC(=O)C1C=CC=CC=1C1C=CC=CC=1CO" "?" "InChI=1S/C14H12O3/c15-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(16)17/h1-8,15H,9H2,(H,16,17)" "SPNSKYPCPQHXRA-UHFFFAOYSA-N" FALSE TRUE 6500 4 5 "18787-40-1" "DTXSID50172100" "Nioben" "EPA_DSSTox" "CCCCCCCCC1=CC=C(C=C1)C(=O)CCN1CCCCC1" "Cl" "InChI=1S/C22H35NO/c1-2-3-4-5-6-8-11-20-12-14-21(15-13-20)22(24)16-19-23-17-9-7-10-18-23/h12-15H,2-11,16-19H2,1H3" "ODUILFNOMMYWTO-UHFFFAOYSA-N" FALSE FALSE 417 2 4 "1879-09-0" "DTXSID6041551" "6-tert-Butyl-2,4-dimethylphenol" "EPA_DSSTox" "CC1C=C(C(O)=C(C)C=1)C(C)(C)C" "?" "InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3" "OPLCSTZDXXUYDU-UHFFFAOYSA-N" FALSE FALSE NA NA NA "18791-02-1" NA NA "Public_CrossChecked" "O=C(Cl)C(Br)CBr" "?" "InChI=1S/C3H3Br2ClO/c4-1-2(5)3(6)7/h2H,1H2" "HWKWYDXHMQQDQJ-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "18794-84-8" "DTXSID9047049" "trans-beta-Farnesene" "EPA_DSSTox" "CC(C)=CCCC(C)=CCCC(=C)C=C" "?" "InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3" "JSNRRGGBADWTMC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "18818-61-6" NA NA "Public_CrossChecked" "OC1C(=O)N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N1CC1CC1" "?" "InChI=1S/C19H17ClN2O2/c20-14-8-9-16-15(10-14)17(13-4-2-1-3-5-13)21-18(23)19(24)22(16)11-12-6-7-12/h1-5,8-10,12,19,24H,6-7,11H2" "ZYMYSXUUFYCFDX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "18829-55-5" "DTXSID30880832" "2-heptenal, (e)-" "EPA_DSSTox" "CCCCC=CC=O" "?" "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3" "NDFKTBCGKNOHPJ-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "188416-20-8" "DTXSID70677465" "3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol--hydrogen chloride (1/1)" "EPA_DSSTox" "CC(C1=NC=NC(Cl)=C1F)C(O)(CN1C=NC=N1)C1=CC=C(F)C=C1F" "Cl" "InChI=1S/C16H13ClF3N5O/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19/h2-4,6-9,26H,5H2,1H3" "BQDLXFABVRRDFU-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "188425-85-6" "DTXSID6034392" "Boscalid" "EPA_DSSTox" "O=C(NC1C=CC=CC=1C1C=CC(Cl)=CC=1)C1C=CC=NC=1Cl" "?" "InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)" "WYEMLYFITZORAB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1885-95-6" "DTXSID5075155" "Phosphorothioic acid, S-(2,2-dichlorovinyl) O,O-diethyl ester" "EPA_DSSTox" "CCOP(=O)(OCC)SC=C(Cl)Cl" "?" "InChI=1S/C6H11Cl2O3PS/c1-3-10-12(9,11-4-2)13-5-6(7)8/h5H,3-4H2,1-2H3" "CYPWSYXRJOGOBW-UHFFFAOYSA-N" TRUE FALSE 1.75 1 1 "1885-98-9" NA NA "Public_CrossChecked" "CCOP(=O)(OCC)SC(Cl)C(Cl)Cl" "?" "InChI=1S/C6H12Cl3O3PS/c1-3-11-13(10,12-4-2)14-6(9)5(7)8/h5-6H,3-4H2,1-2H3" "HGDGWEKDDGPTFH-UHFFFAOYSA-N" TRUE FALSE 2.5 1 1 "18854-01-8" "DTXSID0042080" "Isoxathion" "EPA_DSSTox" "CCOP(=S)(OC1C=C(ON=1)C1C=CC=CC=1)OCC" "?" "InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" "SDMSCIWHRZJSRN-UHFFFAOYSA-N" FALSE FALSE 112 2 3 "1886-01-7" "DTXSID00172231" "ENT 27272" "EPA_DSSTox" "COP(=O)(OC)SCC(Cl)(Cl)Cl" "?" "InChI=1S/C4H8Cl3O3PS/c1-9-11(8,10-2)12-3-4(5,6)7/h3H2,1-2H3" "GNKLHIRYOZCFMO-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "18869-73-3" "DTXSID2066434" "2H-Indol-2-one, 1-acetyl-3,3-bis[4-(acetyloxy)phenyl]-1,3-dihydro-" "EPA_DSSTox" "CC(=O)N1C2C=CC=CC=2C(C2C=CC(=CC=2)OC(C)=O)(C2C=CC(=CC=2)OC(C)=O)C1=O" "?" "InChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3" "JPGUEMQIAGJQSJ-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "18871-14-2" "DTXSID7044556" "3-O-Acetyl-1,5-anhydro-2,4-dideoxy-2-pentylpentitol" "EPA_DSSTox" "CCCCCC1COCCC1OC(C)=O" "?" "InChI=1S/C12H22O3/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13/h11-12H,3-9H2,1-2H3" "VSRVCSJJKWDZSH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1888-94-4" "DTXSID6062042" "2-Chloroethyl methacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCCCl" "?" "InChI=1S/C6H9ClO2/c1-5(2)6(8)9-4-3-7/h1,3-4H2,2H3" "GPOGMJLHWQHEGF-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "18886-42-5" NA NA "Public_CrossChecked" "CN1CC(CC1)C(CC)(OC(=O)CC)C1C=CC=CC=1" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C17H25NO2/c1-4-16(19)20-17(5-2,14-9-7-6-8-10-14)15-11-12-18(3)13-15/h6-10,15H,4-5,11-13H2,1-3H3" "GVNNTSYXCWHSKN-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "1889-67-4" "DTXSID1062043" "2,3-Dimethyl-2,3-diphenylbutane" "EPA_DSSTox" "CC(C)(C1C=CC=CC=1)C(C)(C)C1C=CC=CC=1" "?" "InChI=1S/C18H22/c1-17(2,15-11-7-5-8-12-15)18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3" "HGTUJZTUQFXBIH-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "1890-47-7" NA NA "Public_CrossChecked" "FC1(F)CC(C2CC3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)C1(F)F" "?" "InChI=1S/C11H6Cl6F4/c12-5-6(13)9(15)3(1-7(5,14)11(9,16)17)4-2-8(18,19)10(4,20)21/h3-4H,1-2H2" "AQMBCTVWIICIFZ-UHFFFAOYSA-N" FALSE FALSE 550 3 4 "18910-65-1" NA NA "Public_CrossChecked" "CC(CC1=CC=C(C=C1)OC)NCC(O)C1C=CC(O)=C(CO)C=1" "?" "InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3" "VPMWDFRZSIMDKW-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "1892-29-1" "DTXSID4044404" "2-Hydroxyethyl disulfide" "EPA_DSSTox" "OCCSSCCO" "?" "InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2" "KYNFOMQIXZUKRK-UHFFFAOYSA-N" FALSE FALSE 173 2 3 "1892-80-4" "DTXSID3048869" "Fenethylline hydrochloride" "EPA_DSSTox" "CC(CC1C=CC=CC=1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C" "Cl" "InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3" "NMCHYWGKBADVMK-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "1893-33-0" "DTXSID8048369" "Pipamperone" "EPA_DSSTox" "NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1" "?" "InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)" "AXKPFOAXAHJUAG-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "18936-52-2" NA NA "Public_CrossChecked" "COP(=S)(OC1C=CC(Cl)=CC=1C#N)OC" "?" "InChI=1S/C9H9ClNO3PS/c1-12-15(16,13-2)14-9-4-3-8(10)5-7(9)6-11/h3-5H,1-2H3" "LNGDRCGNQRERED-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "18952-79-9" "DTXSID50172362" "Carbamic acid, methylnitroso-, m-cumenyl ester" "EPA_DSSTox" "CN(N=O)C(=O)OC1=CC(=CC=C1)C(C)C" "?" "InChI=1S/C11H14N2O3/c1-8(2)9-5-4-6-10(7-9)16-11(14)13(3)12-15/h4-8H,1-3H3" "AJHKCJXLTDAPCQ-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "18964-31-3" "DTXSID20172374" "4-Cyclopentene-1,3-dione, 4,5-dichloro-2-(dichloromethylene)-" "EPA_DSSTox" "O=C1C(=C(Cl)Cl)C(=O)C(Cl)=C1Cl" "?" "InChI=1S/C6Cl4O2/c7-2-3(8)5(12)1(4(2)11)6(9)10" "YABWQIXQVBAMGN-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "1897-45-6" "DTXSID0020319" "Chlorothalonil" "EPA_DSSTox" "N#CC1C(Cl)=C(Cl)C(Cl)=C(C#N)C=1Cl" "?" "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14" "CRQQGFGUEAVUIL-UHFFFAOYSA-N" FALSE FALSE 242 2 3 "1897-96-7" "DTXSID40172396" "Lonetil M3" "EPA_DSSTox" "CC1=NC2C=CC=CC=2C(=O)N1C1C=CC(=CC=1)OCC" "?" "InChI=1S/C17H16N2O2/c1-3-21-14-10-8-13(9-11-14)19-12(2)18-16-7-5-4-6-15(16)17(19)20/h4-11H,3H2,1-2H3" "JKWBQCHTVBSJDC-UHFFFAOYSA-N" FALSE TRUE 4800 3 5 "18979-65-2" NA NA "Public_CrossChecked" "CCCCCCCC1C=CC(O)=CC=1O" "?" "InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15/h8-10,14-15H,2-7H2,1H3" "PFPZRMUCMKVUEX-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "1899-36-1" NA NA "Public_CrossChecked" "CC(Cl)(CCl)C(O)=O" "[Na+]" "InChI=1S/C4H6Cl2O2/c1-4(6,2-5)3(7)8/h2H2,1H3,(H,7,8)" "LRGIIZXVSULULZ-UHFFFAOYSA-N" FALSE TRUE 8000 4 5 "18995-99-8" NA NA "Public_CrossChecked" "CN(C)CCCCCNC1=C2C(=CC=CC2=NC2C=CC=CC=21)[N+]([O-])=O" "Cl.Cl" "InChI=1S/C20H24N4O2/c1-23(2)14-7-3-6-13-21-20-15-9-4-5-10-16(15)22-17-11-8-12-18(19(17)20)24(25)26/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,21,22)" "WYLQXVOPFMBFJQ-UHFFFAOYSA-N" FALSE FALSE 63.3 2 3 "1901-26-4" "DTXSID0062050" "3-Buten-2-one, 3-methyl-4-phenyl-" "EPA_DSSTox" "CC(=CC1C=CC=CC=1)C(C)=O" "?" "InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3" "BQJFBHBDOAIIGS-UHFFFAOYSA-N" FALSE TRUE 4100 3 5 "19016-29-6" "DTXSID00172493" "Benzimidazole, 5-(methylsulfonyl)-2-(trifluoromethyl)-" "EPA_DSSTox" "CS(=O)(=O)C1=CC2NC(=NC=2C=C1)C(F)(F)F" "?" "InChI=1S/C9H7F3N2O2S/c1-17(15,16)5-2-3-6-7(4-5)14-8(13-6)9(10,11)12/h2-4H,1H3,(H,13,14)" "PUYGYIFHWWRBRD-UHFFFAOYSA-N" FALSE FALSE 69 2 3 "19035-79-1" "DTXSID4044610" "Potassium hexadecyl hydrogen phosphate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCOP(O)(O)=O" "[K+]" "InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)" "ZUVCYFMOHFTGDM-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "19044-88-3" "DTXSID8024238" "Oryzalin" "EPA_DSSTox" "CCCN(CCC)C1C(=CC(=CC=1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O" "?" "InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)" "UNAHYJYOSSSJHH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "19072-57-2" NA NA "Public_CrossChecked" "CC1CCCC(C)[N+]1(CC)CC" "[Br-]" "InChI=1S/C11H24N/c1-5-12(6-2)10(3)8-7-9-11(12)4/h10-11H,5-9H2,1-4H3/q+1" "YWZGBJRUJMCHLS-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "19074-24-9" "DTXSID80885079" "Dodecanedioic acid, 1,12-bis(2-ethylhexyl) ester" "EPA_DSSTox" "CCCCC(COC(=O)CCCCCCCCCCC(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C28H54O4/c1-5-9-19-25(7-3)23-31-27(29)21-17-15-13-11-12-14-16-18-22-28(30)32-24-26(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3" "MTPSFISGWJGUGN-UHFFFAOYSA-N" FALSE TRUE 21500 4 5 "19077-60-2" "DTXSID60172570" "1-(4-Ethoxyphenyl)-1H-pyrrole-2,5-dione (9CI)" "EPA_DSSTox" "CCOC1C=CC(=CC=1)N1C(=O)C=CC1=O" "?" "InChI=1S/C12H11NO3/c1-2-16-10-5-3-9(4-6-10)13-11(14)7-8-12(13)15/h3-8H,2H2,1H3" "HLQZPKWGAFLVHJ-UHFFFAOYSA-N" FALSE FALSE 630 3 4 "19089-24-8" NA NA "Public_CrossChecked" "CCCCN1CCCC1C(=O)NC1C(C)=CC(C)=CC=1C" "?" "InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)" "VEPZOLKTNZOTTQ-UHFFFAOYSA-N" FALSE TRUE 13958 4 5 "19089-92-0" "DTXSID5066455" "2-Butenoic acid, hexyl ester" "EPA_DSSTox" "CC=CC(=O)OCCCCCC" "?" "InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3" "MZNHUHNWGVUEAT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "19095-88-6" NA NA "Public_CrossChecked" "CC1C=C(Cl)C=CC=1OC(C)C(O)=O" "[Na+]" "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)" "WNTGYJSOUMFZEP-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "1910-42-5" "DTXSID7024243" "Paraquat dichloride" "EPA_DSSTox" "C[N+]1C=CC(=CC=1)C1C=C[N+](C)=CC=1" "[Cl-].[Cl-]" "InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2" "INFDPOAKFNIJBF-UHFFFAOYSA-N" FALSE FALSE 97.5 2 3 "1912-24-9" "DTXSID9020112" "Atrazine" "EPA_DSSTox" "CCNC1N=C(Cl)N=C(NC(C)C)N=1" "?" "InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)" "MXWJVTOOROXGIU-UHFFFAOYSA-N" FALSE FALSE 1869 3 4 "1912-25-0" "DTXSID8042056" "Ipazine" "EPA_DSSTox" "CC(C)NC1=NC(=NC(Cl)=N1)N(CC)CC" "?" "InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)" "OWYWGLHRNBIFJP-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "1912-26-1" "DTXSID2042488" "Trietazine" "EPA_DSSTox" "CCNC1N=C(N=C(Cl)N=1)N(CC)CC" "?" "InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)" "HFBWPRKWDIRYNX-UHFFFAOYSA-N" FALSE FALSE 594 3 4 "191217-81-9" "DTXSID1044227" "Pramipexole dihydrochloride monohydrate" "EPA_DSSTox" "CCCNC1CC2SC(N)=NC=2CC1" "Cl.Cl.O" "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)" "FASDKYOPVNHBLU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "19130-96-2" "DTXSID70172647" "Duvoglustat" "EPA_DSSTox" "OCC1NCC(O)C(O)C1O" "?" "InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2" "LXBIFEVIBLOUGU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "19133-14-3" NA NA "Public_CrossChecked" "COP(=S)(OCCC)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C13H16NO4PS2/c1-3-8-18-19(20,17-2)21-9-14-12(15)10-6-4-5-7-11(10)13(14)16/h4-7H,3,8-9H2,1-2H3" "JKAXCKAQHGHTEN-UHFFFAOYSA-N" FALSE FALSE 90 2 3 "19133-28-9" NA NA "Public_CrossChecked" "CCP(=S)(OCCCl)OC1=CC=C(C=C1)C#N" "?" "InChI=1S/C11H13ClNO2PS/c1-2-16(17,14-8-7-12)15-11-5-3-10(9-13)4-6-11/h3-6H,2,7-8H2,1H3" "VXDNZMSWMZZCTD-UHFFFAOYSA-N" TRUE FALSE 2 1 1 "19142-68-8" NA NA "Public_CrossChecked" "CC(CN1CCN(CCOCCO)CC1)CN1C2=CC(Cl)=CC=C2SC2C=CC=CC1=2" "?" "InChI=1S/C24H32ClN3O2S/c1-19(17-27-10-8-26(9-11-27)12-14-30-15-13-29)18-28-21-4-2-3-5-23(21)31-24-7-6-20(25)16-22(24)28/h2-7,16,19,29H,8-15,17-18H2,1H3" "CSJGNRAVTRAKFB-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "1917-64-2" "DTXSID30172704" "2-Furancarboxaldehyde, 5-(methoxymethyl)-" "EPA_DSSTox" "COCC1=CC=C(C=O)O1" "?" "InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3" "ASHVULSQMDWKFO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1918-00-9" "DTXSID4024018" "Dicamba" "EPA_DSSTox" "COC1=C(C(O)=O)C(Cl)=CC=C1Cl" "?" "InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)" "IWEDIXLBFLAXBO-UHFFFAOYSA-N" FALSE FALSE 757 3 4 "1918-02-1" "DTXSID1021160" "Picloram" "EPA_DSSTox" "NC1C(Cl)=C(Cl)N=C(C(O)=O)C=1Cl" "?" "InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)" "NQQVFXUMIDALNH-UHFFFAOYSA-N" FALSE FALSE 686 3 4 "1918-08-7" "DTXSID1041895" "Dipropalin" "EPA_DSSTox" "CC1C=C(C(=C(C=1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O" "?" "InChI=1S/C13H19N3O4/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(3)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3" "UDVZOMAEGATTSE-UHFFFAOYSA-N" FALSE TRUE 3600 3 5 "1918-13-4" "DTXSID4041783" "Chlorthiamid" "EPA_DSSTox" "NC(=S)C1C(Cl)=CC=CC=1Cl" "?" "InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)" "KGKGSIUWJCAFPX-UHFFFAOYSA-N" FALSE FALSE 757 3 4 "1918-16-7" "DTXSID4024274" "Propachlor" "EPA_DSSTox" "CC(C)N(C(=O)CCl)C1C=CC=CC=1" "?" "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" "MFOUDYKPLGXPGO-UHFFFAOYSA-N" FALSE FALSE 710 3 4 "1918-18-9" "DTXSID7042437" "Swep" "EPA_DSSTox" "COC(=O)NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)" "WOZQBERUBLYCEG-UHFFFAOYSA-N" FALSE FALSE 522 3 4 "19186-97-1" "DTXSID0058691" "Tris(tribromoneopentyl)phosphate" "EPA_DSSTox" "O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr" "?" "InChI=1S/C15H24Br9O4P/c16-1-13(2-17,3-18)10-26-29(25,27-11-14(4-19,5-20)6-21)28-12-15(7-22,8-23)9-24/h1-12H2" "BHYQWBKCXBXPKM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "19190-61-5" "DTXSID60880229" "Butanoic acid, 2,2,3,3,4,4-hexafluoro-4-[(trifluoroethenyl)oxy]-, methylester" "EPA_DSSTox" "COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F" "?" "InChI=1S/C7H3F9O3/c1-18-4(17)5(11,12)6(13,14)7(15,16)19-3(10)2(8)9/h1H3" "MBDQOIDXSFHMFM-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1920-05-4" "DTXSID20883771" "1-Dodecanamine, N,N-dimethyl-, acetate (1:1)" "EPA_DSSTox" "CCCCCCCCCCCCN(C)C" "CC(O)=O" "InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3" "YWFWDNVOPHGWMX-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "1920-21-4" NA NA "Public_CrossChecked" "CC1CCC(C)(C=O)OC=1" "?" "InChI=1S/C8H12O2/c1-7-3-4-8(2,6-9)10-5-7/h5-6H,3-4H2,1-2H3" "DYVJZCIYRQUXBA-UHFFFAOYSA-N" FALSE TRUE 2460 3 5 "19201-32-2" "DTXSID80172759" "Ethylenediamine, N-(4-aminophenyl)-" "EPA_DSSTox" "NC1C=CC(=CC=1)NCCN" "?" "InChI=1S/C8H13N3/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,11H,5-6,9-10H2" "TVARKMCEMIFLIP-UHFFFAOYSA-N" FALSE FALSE 190 2 3 "19213-12-8" "DTXSID00172771" "2-Propanone, 1-(alpha,alpha-dimethyl-beta-phenethylamino)-" "EPA_DSSTox" "CC(=O)CNC(C)(C)CC1C=CC=CC=1" "?" "InChI=1S/C13H19NO/c1-11(15)10-14-13(2,3)9-12-7-5-4-6-8-12/h4-8,14H,9-10H2,1-3H3" "JTMLIIPAUGESEQ-UHFFFAOYSA-N" FALSE FALSE 225 2 3 "19219-99-9" "DTXSID8051831" "5-Chloro-2-methylbenzoxazole" "EPA_DSSTox" "CC1=NC2=CC(Cl)=CC=C2O1" "?" "InChI=1S/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3" "HJCIGAUHTJBHBQ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "19224-26-1" "DTXSID0027802" "1,2-Propanediol, dibenzoate" "EPA_DSSTox" "CC(COC(=O)C1C=CC=CC=1)OC(=O)C1C=CC=CC=1" "?" "InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3" "UMVMVEZHMZTUHD-UHFFFAOYSA-N" FALSE TRUE 2661 3 5 "19234-20-9" "DTXSID50864876" "Ethanol, 2-(1-methylethoxy)-, 1-acetate" "EPA_DSSTox" "CC(C)OCCOC(C)=O" "?" "InChI=1S/C7H14O3/c1-6(2)9-4-5-10-7(3)8/h6H,4-5H2,1-3H3" "HCDJVEYJSSTYSW-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "19237-84-4" "DTXSID50172822" "Prazosin hydrochloride" "EPA_DSSTox" "COC1=CC2C(N)=NC(=NC=2C=C1OC)N1CCN(CC1)C(=O)C1=CC=CO1" "Cl" "InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)" "IENZQIKPVFGBNW-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "19243-95-9" "DTXSID40172836" "Acrylanilide, 4'-hydroxy-2-methyl-" "EPA_DSSTox" "CC(=C)C(=O)NC1C=CC(O)=CC=1" "?" "InChI=1S/C10H11NO2/c1-7(2)10(13)11-8-3-5-9(12)6-4-8/h3-6,12H,1H2,2H3,(H,11,13)" "XZSZONUJSGDIFI-UHFFFAOYSA-N" FALSE FALSE 1110 3 4 "19247-68-8" NA NA "Public_CrossChecked" "C(=NC1C=CC(=CC=1)N=CC1=CC=CO1)C1=CC=CO1" "?" "InChI=1S/C16H12N2O2/c1-3-15(19-9-1)11-17-13-5-7-14(8-6-13)18-12-16-4-2-10-20-16/h1-12H" "ZEJSGZOZUFRALE-UHFFFAOYSA-N" FALSE FALSE 1220 3 4 "19249-34-4" "DTXSID8066472" "Ethanol, 2,2'-(phenylimino)bis-, diacetate (ester)" "EPA_DSSTox" "CC(=O)OCCN(CCOC(C)=O)C1C=CC=CC=1" "?" "InChI=1S/C14H19NO4/c1-12(16)18-10-8-15(9-11-19-13(2)17)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3" "XQGHEXBVXWBMGC-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "19272-90-3" NA NA "Public_CrossChecked" "COC1C=C(C=CC=1O)C=CC(N)=O" "?" "InChI=1S/C10H11NO3/c1-14-9-6-7(2-4-8(9)12)3-5-10(11)13/h2-6,12H,1H3,(H2,11,13)" "YYAJJKZSQWOLIP-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "1928-43-4" "DTXSID4034235" "2,4-D 2-EHE" "EPA_DSSTox" "CCCCC(COC(=O)COC1C=CC(Cl)=CC=1Cl)CC" "?" "InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3" "QZSFJRIWRPJUOH-UHFFFAOYSA-N" FALSE FALSE 864 3 4 "1928-45-6" "DTXSID0038910" "2,4-D-3-butoxypropyl ester" "EPA_DSSTox" "CCCCOCCCOC(=O)COC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C15H20Cl2O4/c1-2-3-7-19-8-4-9-20-15(18)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3" "KZWPFFFDRDASOU-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "1928-47-8" "DTXSID8041329" "2,4,5-T-2-ethylhexyl" "EPA_DSSTox" "CCCCC(COC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl)CC" "?" "InChI=1S/C16H21Cl3O3/c1-3-5-6-11(4-2)9-22-16(20)10-21-15-8-13(18)12(17)7-14(15)19/h7-8,11H,3-6,9-10H2,1-2H3" "MNELUOHPQMJXGU-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "1929-82-4" "DTXSID0024216" "Nitrapyrin" "EPA_DSSTox" "ClC1=CC=CC(=N1)C(Cl)(Cl)Cl" "?" "InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H" "DCUJJWWUNKIJPH-UHFFFAOYSA-N" FALSE FALSE 940 3 4 "1929-86-8" "DTXSID7034707" "Mecoprop-potassium" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1OC(C)C(O)=O" "[K+]" "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)" "WNTGYJSOUMFZEP-UHFFFAOYSA-N" FALSE FALSE 930 3 4 "1929-87-9" NA NA "Public_CrossChecked" "COC(=O)COC1C=CC2C=CC=CC=2C=1" "?" "InChI=1S/C13H12O3/c1-15-13(14)9-16-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3" "AMURPBCUFDCTEW-UHFFFAOYSA-N" FALSE TRUE 2800 3 5 "19311-91-2" "DTXSID20172915" "Diethylsalicylamide" "EPA_DSSTox" "CCN(CC)C(=O)C1C=CC=CC=1O" "?" "InChI=1S/C11H15NO2/c1-3-12(4-2)11(14)9-7-5-6-8-10(9)13/h5-8,13H,3-4H2,1-2H3" "ZVYXEXAXXWINEH-UHFFFAOYSA-N" FALSE FALSE 580 3 4 "19321-40-5" NA NA "Public_CrossChecked" "CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC" "?" "InChI=1S/C77H140O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-72H2,1-4H3" "QTIMEBJTEBWHOB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1933-50-2" NA NA "Public_CrossChecked" "CC(=O)NC1C=CC(=CC=1)N=NN(C)C" "?" "InChI=1S/C10H14N4O/c1-8(15)11-9-4-6-10(7-5-9)12-13-14(2)3/h4-7H,1-3H3,(H,11,15)" "KTBWSGZJCVRIRH-UHFFFAOYSA-N" FALSE FALSE 510 3 4 "1934-21-0" "DTXSID1021455" "FD&C Yellow 5" "EPA_DSSTox" "OC(=O)C1NN(C2C=CC(=CC=2)S(O)(=O)=O)C(=O)C=1N=NC1C=CC(=CC=1)S(O)(=O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29)" "SXSWSYRFTJDJTA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "19351-20-3" "DTXSID80172951" "N,N-Diethyl-2-hydroxy-3-methoxybenzamide" "EPA_DSSTox" "COC1=CC=CC(=C1O)C(=O)N(CC)CC" "?" "InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-7-6-8-10(16-3)11(9)14/h6-8,14H,4-5H2,1-3H3" "UNKOWBNGINEEOQ-UHFFFAOYSA-N" FALSE TRUE 2080 3 5 "19351-21-4" "DTXSID40172952" "N,N-Diethyl-2-hydroxy-4-methoxybenzamide" "EPA_DSSTox" "COC1C=CC(=CC=1O)C(=O)N(CC)CC" "?" "InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-11(16-3)10(14)8-9/h6-8,14H,4-5H2,1-3H3" "FFLBZJBCSKGBBK-UHFFFAOYSA-N" FALSE FALSE 1990 3 4 "1937-35-5" NA NA "Public_CrossChecked" "NC1C2C=CC=CC=2C(=CC=1N=NC1C=CC(=CC=1)C1C=CC(=CC=1)NN=C1C2C(=CC(=CC2=O)S(O)(=O)=O)C=CC1=N)S(O)(=O)=O" "[Na+].[Na+]" "InChI=1S/C32H24N6O7S2/c33-26-14-9-20-15-23(46(40,41)42)16-28(39)30(20)32(26)38-36-22-12-7-19(8-13-22)18-5-10-21(11-6-18)35-37-27-17-29(47(43,44)45)24-3-1-2-4-25(24)31(27)34/h1-17,30,33,36H,34H2,(H,40,41,42)(H,43,44,45)" "YBOGSWGDUFMSKR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "1937-37-7" "DTXSID7020184" "C.I. Direct Black 38" "EPA_DSSTox" "NC1=CC(N)=C(C=C1)N=NC1C=CC(=CC=1)C1C=CC(=CC=1)N=NC1C(=CC2C=C(C(N=NC3C=CC=CC=3)=C(O)C=2C=1N)S(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+]" "InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50)" "ATFARZXNCCWOKJ-UHFFFAOYSA-N" FALSE TRUE 7600 4 5 "19386-45-9" "DTXSID00172998" "Phenol, 2,2'-methylenebis(3,5,6-trichloro-" "EPA_DSSTox" "OC1C(CC2C(Cl)=CC(Cl)=C(Cl)C=2O)=C(Cl)C=C(Cl)C=1Cl" "?" "InChI=1S/C13H6Cl6O2/c14-6-2-8(16)10(18)12(20)4(6)1-5-7(15)3-9(17)11(19)13(5)21/h2-3,20-21H,1H2" "SPFVBVIRMDLUJI-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "19387-91-8" "DTXSID4023676" "Tinidazole" "EPA_DSSTox" "CC1=NC=C(N1CCS(=O)(=O)CC)[N+]([O-])=O" "?" "InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3" "HJLSLZFTEKNLFI-UHFFFAOYSA-N" FALSE TRUE 2710 3 5 "19395-78-9" "DTXSID80173009" "Moquizone hydrochloride" "EPA_DSSTox" "O=C1C2C=CC=CC=2N(CN1C1C=CC=CC=1)C(=O)CN1CCOCC1" "Cl" "InChI=1S/C20H21N3O3/c24-19(14-21-10-12-26-13-11-21)23-15-22(16-6-2-1-3-7-16)20(25)17-8-4-5-9-18(17)23/h1-9H,10-15H2" "VCRQLDNIOXNDMT-UHFFFAOYSA-N" FALSE TRUE 2135 3 5 "19396-06-6" "DTXSID3058329" "Polyoxin B" "EPA_DSSTox" "NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1OC(C(O)C1O)N1C=C(CO)C(=O)NC1=O)C(O)=O" "?" "InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)" "YFZNSPMAOIVQRP-UHFFFAOYSA-N" FALSE TRUE 14665 4 5 "19403-92-0" "DTXSID20173023" "2,4,6-Triiodoresorcinol" "EPA_DSSTox" "OC1=C(I)C=C(I)C(O)=C1I" "?" "InChI=1S/C6H3I3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H" "XKFZYVWWXHCHIX-UHFFFAOYSA-N" FALSE TRUE 8200 4 5 "19406-51-0" "DTXSID8074312" "4-Amino-2,6-dinitrotoluene" "EPA_DSSTox" "CC1C(=CC(N)=CC=1[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3" "KQRJATLINVYHEZ-UHFFFAOYSA-N" FALSE FALSE 959 3 4 "19408-46-9" "DTXSID2040739" "Kasugamycin hydrochloride" "EPA_DSSTox" "[H]/N=C(/NC1CC(N)C(OC1C)OC1C(O)C(O)C(O)C(O)C1O)\C(O)=O" "Cl" "InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)" "PVTHJAPFENJVNC-UHFFFAOYSA-N" FALSE TRUE 22000 4 5 "19408-74-3" "DTXSID6023781" "Hexachlorodibenzo-p-dioxin" "EPA_DSSTox" "ClC1=CC2OC3C=C(Cl)C(Cl)=C(Cl)C=3OC=2C(Cl)=C1Cl" "?" "InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H" "LGIRBUBHIWTVCK-UHFFFAOYSA-N" TRUE FALSE 0.8 1 1 "1941-30-6" "DTXSID9026130" "Tetrapropylammonium bromide" "EPA_DSSTox" "CCC[N+](CCC)(CCC)CCC" "[Br-]" "InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1" "OSBSFAARYOCBHB-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "1942-78-5" NA NA "Public_CrossChecked" "CC1C=C(C=CC=1Cl)SP(=S)(CC)OCC" "?" "InChI=1S/C11H16ClOPS2/c1-4-13-14(15,5-2)16-10-6-7-11(12)9(3)8-10/h6-8H,4-5H2,1-3H3" "IEADLNJATHLPCI-UHFFFAOYSA-N" TRUE FALSE 4.3 1 1 "1942-80-9" NA NA "Public_CrossChecked" "CC1C=C(C=CC=1Cl)SP(=S)(CC)OC" "?" "InChI=1S/C10H14ClOPS2/c1-4-13(14,12-3)15-9-5-6-10(11)8(2)7-9/h5-7H,4H2,1-3H3" "CDXWKKIJUWRLEM-UHFFFAOYSA-N" FALSE FALSE 89 2 3 "1943-27-7" "DTXSID50173051" "4(3H)-Quinazolinone, 3-(p-bromophenyl)-2-methyl-, monohydrochloride" "EPA_DSSTox" "CC1=NC2C=CC=CC=2C(=O)N1C1C=CC(Br)=CC=1" "Cl" "InChI=1S/C15H11BrN2O/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12/h2-9H,1H3" "HNDXCNZDFXGBRU-UHFFFAOYSA-N" FALSE FALSE 185 2 3 "1943-79-9" "DTXSID1073282" "Phenyl methylcarbamate" "EPA_DSSTox" "CNC(=O)OC1C=CC=CC=1" "?" "InChI=1S/C8H9NO2/c1-9-8(10)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)" "SCWKRWCUMCMVPW-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "1944-12-3" "DTXSID5045419" "Fenoterol hydrobromide" "EPA_DSSTox" "CC(CC1C=CC(O)=CC=1)NCC(O)C1C=C(O)C=C(O)C=1" "Br" "InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3" "LSLYOANBFKQKPT-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "19444-21-4" "DTXSID60435935" "allyl 2-hydroxyisobutyrate" "EPA_DSSTox" "CC(C)(O)C(=O)OCC=C" "?" "InChI=1S/C7H12O3/c1-4-5-10-6(8)7(2,3)9/h4,9H,1,5H2,2-3H3" "CTQMWJKOPOFOSX-UHFFFAOYSA-N" FALSE FALSE NA NA NA "19457-00-2" NA NA "Public_CrossChecked" "CNCCOC1C=CC(CNC(=O)C2=CC(OCC)=C(C=C2)OCC)=CC=1" "[Cl-]" "InChI=1S/C21H28N2O4/c1-4-25-19-11-8-17(14-20(19)26-5-2)21(24)23-15-16-6-9-18(10-7-16)27-13-12-22-3/h6-11,14,22H,4-5,12-13,15H2,1-3H3,(H,23,24)" "IZKSBKIVEJBRSO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1947-37-1" NA NA "Public_CrossChecked" "CSCCC(NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NC(CC(O)=O)C(=O)NC(CC1C=CC=CC=1)C(N)=O" "?" "InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)" "RGYLYUZOGHTBRF-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1947-58-6" NA NA "Public_CrossChecked" "OCC(Br)C(Br)CO" "?" "InChI=1S/C4H8Br2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2" "OXYNQEOLHRWEPE-UHFFFAOYSA-N" FALSE TRUE 2460 3 5 "19480-39-8" "DTXSID10173133" "Acetic acid, (4-chloro-2-methylphenoxy)-, ammonium salt" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1OCC(O)=O" "[NH4+]" "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" "WHKUVVPPKQRRBV-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "19485-08-6" "DTXSID90173136" "Cyproquinate" "EPA_DSSTox" "CCOC(=O)C1=CNC2=CC(OCC3CC3)=C(C=C2C1=O)OCC1CC1" "?" "InChI=1S/C20H23NO5/c1-2-24-20(23)15-9-21-16-8-18(26-11-13-5-6-13)17(7-14(16)19(15)22)25-10-12-3-4-12/h7-9,12-13H,2-6,10-11H2,1H3,(H,21,22)" "JBCLGHRMQCEPFM-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "1949-20-8" "DTXSID9045556" "Oxalamine citrate" "EPA_DSSTox" "CCN(CCC1=NC(=NO1)C1C=CC=CC=1)CC" "OC(=O)CC(O)(CC(O)=O)C(O)=O" "InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3" "IDCHQQSVJAAUQQ-UHFFFAOYSA-N" FALSE FALSE 1650 3 4 "1952-96-1" NA NA "Public_CrossChecked" "[O-][N+](=O)C1C=CC(=CC=1)C(O)C(CO)N=CC1C=CC(=CC=1)N(CCCl)CCCl" "?" "InChI=1S/C20H23Cl2N3O4/c21-9-11-24(12-10-22)17-5-1-15(2-6-17)13-23-19(14-26)20(27)16-3-7-18(8-4-16)25(28)29/h1-8,13,19-20,26-27H,9-12,14H2" "FHVCUDOQNNJRIT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "195252-02-9" "DTXSID90173176" "9H-Purin-6-amine, 9-(cyclopropylmethyl)-N,N-dimethyl-" "EPA_DSSTox" "CN(C)C1=NC=NC2=C1N=CN2CC1CC1" "?" "InChI=1S/C11H15N5/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)5-8-3-4-8/h6-8H,3-5H2,1-2H3" "VVEHPZBQBATSMK-UHFFFAOYSA-N" FALSE FALSE 570 3 4 "195252-21-2" "DTXSID50173177" "9H-Purin-6-amine, N-cyclopropyl-9-(cyclopropylmethyl)-" "EPA_DSSTox" "C(C1CC1)N1C=NC2=C1N=CN=C2NC1CC1" "?" "InChI=1S/C12H15N5/c1-2-8(1)5-17-7-15-10-11(16-9-3-4-9)13-6-14-12(10)17/h6-9H,1-5H2,(H,13,14,16)" "JEWJPJXPOUFBMO-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "195252-29-0" "DTXSID10173178" "9H-Purin-6-amine, N,9-dicyclopropyl-" "EPA_DSSTox" "C1CC1NC1=NC=NC2=C1N=CN2C1CC1" "?" "InChI=1S/C11H13N5/c1-2-7(1)15-10-9-11(13-5-12-10)16(6-14-9)8-3-4-8/h5-8H,1-4H2,(H,12,13,15)" "QYDSBWLAQUNGTM-UHFFFAOYSA-N" FALSE FALSE 130 2 3 "195252-40-5" "DTXSID70173179" "Formamide, N-cyclopropyl-N-(9-(cyclopropylmethyl)-9H-purin-6-yl)-" "EPA_DSSTox" "O=CN(C1CC1)C1=NC=NC2=C1N=CN2CC1CC1" "?" "InChI=1S/C13H15N5O/c19-8-18(10-3-4-10)13-11-12(14-6-15-13)17(7-16-11)5-9-1-2-9/h6-10H,1-5H2" "SJUAGEBOYONAMV-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "195252-47-2" "DTXSID40173181" "9H-Purin-6-amine, N-cyclopropyl-9-(cyclopropylmethyl)-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1N=C(NC2CC2)C2N=CN(CC3CC3)C=2N=1" "?" "InChI=1S/C13H14F3N5/c14-13(15,16)12-19-10(18-8-3-4-8)9-11(20-12)21(6-17-9)5-7-1-2-7/h6-8H,1-5H2,(H,18,19,20)" "HEOSGBAADACZLN-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "1953-02-2" "DTXSID4023678" "Tiopronin" "EPA_DSSTox" "CC(S)C(=O)NCC(O)=O" "?" "InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)" "YTGJWQPHMWSCST-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "1955-45-9" "DTXSID0021171" "Pivalolactone" "EPA_DSSTox" "CC1(C)COC1=O" "?" "InChI=1S/C5H8O2/c1-5(2)3-7-4(5)6/h3H2,1-2H3" "ULKFLOVGORAZDI-UHFFFAOYSA-N" FALSE FALSE 1470 3 4 "19562-30-2" "DTXSID4045424" "Piromidic acid" "EPA_DSSTox" "CCN1C=C(C(O)=O)C(=O)C2C=NC(=NC1=2)N1CCCC1" "?" "InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)" "RCIMBBZXSXFZBV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "19594-18-4" "DTXSID10173254" "Phenetole, beta-(ethylthio)-p-nitro-" "EPA_DSSTox" "CCSCCOC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C10H13NO3S/c1-2-15-8-7-14-10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3" "QMZNCBRRQAZBJE-UHFFFAOYSA-N" FALSE FALSE 826 3 4 "1962-75-0" "DTXSID3022168" "Dibutyl terephthalate" "EPA_DSSTox" "CCCCOC(=O)C1C=CC(=CC=1)C(=O)OCCCC" "?" "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" "LQLQDKBJAIILIQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "19622-19-6" "DTXSID90173297" "Prothiocarb hydrochloride [ISO]" "EPA_DSSTox" "CCSC(=O)NCCCN(C)C" "[Cl-]" "InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)" "YRRBXJLFCBCKNW-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "19645-42-2" "DTXSID50173314" "Phosphorothioic acid, O-(3-(isopropylthio)-4-nitrophenyl) O,O-dimethyl ester" "EPA_DSSTox" "CC(C)SC1C=C(C=CC=1[N+]([O-])=O)OP(=S)(OC)OC" "?" "InChI=1S/C11H16NO5PS2/c1-8(2)20-11-7-9(5-6-10(11)12(13)14)17-18(19,15-3)16-4/h5-8H,1-4H3" "KKHXDXQJMZXBTP-UHFFFAOYSA-N" FALSE FALSE 1140 3 4 "1965-29-3" "DTXSID60862803" "Ethanol, 2-[[2-[(2-aminoethyl)amino]ethyl]amino]-" "EPA_DSSTox" "NCCNCCNCCO" "?" "InChI=1S/C6H17N3O/c7-1-2-8-3-4-9-5-6-10/h8-10H,1-7H2" "HVOBSBRYQIYZNY-UHFFFAOYSA-N" FALSE TRUE 4630 3 5 "1966-58-1" "DTXSID5041853" "Dichlormate" "EPA_DSSTox" "CNC(=O)OCC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)" "DSVOTYIOPGIVPP-UHFFFAOYSA-N" FALSE FALSE 1870 3 4 "19666-30-9" "DTXSID3024239" "Oxadiazon" "EPA_DSSTox" "CC(C)OC1C=C(C(Cl)=CC=1Cl)N1N=C(OC1=O)C(C)(C)C" "?" "InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3" "CHNUNORXWHYHNE-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "19668-15-6" "DTXSID70173336" "Butyrophenone, 4'-fluoro-4-(4-hydroxypiperidino)-, hydrochloride" "EPA_DSSTox" "OC1CCN(CCCC(=O)C2C=CC(F)=CC=2)CC1" "Cl" "InChI=1S/C15H20FNO2/c16-13-5-3-12(4-6-13)15(19)2-1-9-17-10-7-14(18)8-11-17/h3-6,14,18H,1-2,7-11H2" "OJTNFBDLVWOHKM-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "1967-16-4" "DTXSID6041769" "Chlorbufam" "EPA_DSSTox" "CC(C#C)OC(=O)NC1C=CC=C(Cl)C=1" "?" "InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)" "ULBXWWGWDPVHAO-UHFFFAOYSA-N" FALSE TRUE 2380 3 5 "19688-04-1" "DTXSID90173353" "3-Isoxazolecarboxylic acid, 4-benzoyl-, ethyl ester" "EPA_DSSTox" "CCOC(=O)C1=NOC=C1C(=O)C1=CC=CC=C1" "?" "InChI=1S/C13H11NO4/c1-2-17-13(16)11-10(8-18-14-11)12(15)9-6-4-3-5-7-9/h3-8H,2H2,1H3" "NNXJZSDIPAKSDR-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "19690-31-4" "DTXSID70173356" "Benzimidazol-4-ol, 5,6-dichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "OC1=C2N=C(NC2=CC(Cl)=C1Cl)C(F)(F)F" "?" "InChI=1S/C8H3Cl2F3N2O/c9-2-1-3-5(6(16)4(2)10)15-7(14-3)8(11,12)13/h1,16H,(H,14,15)" "WVLSHVZSPKMARB-UHFFFAOYSA-N" FALSE FALSE 52 2 3 "19694-10-1" "DTXSID2066517" "Benzamide, 3-amino-4-chloro-" "EPA_DSSTox" "NC1=CC(=CC=C1Cl)C(N)=O" "?" "InChI=1S/C7H7ClN2O/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H2,10,11)" "QHMDKGRWJVOUFU-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "1970-40-7" "DTXSID7042354" "Pyriclor" "EPA_DSSTox" "OC1=C(Cl)C=NC(Cl)=C1Cl" "?" "InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)" "XTVIFVALDYTCLL-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "19719-28-9" "DTXSID4041363" "2,4-Dichlorophenylacetic acid" "EPA_DSSTox" "OC(=O)CC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)" "GXMWLJKTGBZMBH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "19721-22-3" "DTXSID3051836" "3-Mercapto-1-propanol" "EPA_DSSTox" "OCCCS" "?" "InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2" "SHLSSLVZXJBVHE-UHFFFAOYSA-N" FALSE FALSE 116 2 3 "19721-74-5" NA NA "Public_CrossChecked" "O=S(=O)(C(Cl)CCl)C(Cl)CCl" "?" "InChI=1S/C4H6Cl4O2S/c5-1-3(7)11(9,10)4(8)2-6/h3-4H,1-2H2" "QTJJOZORJHAYSE-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "19750-95-9" "DTXSID5044811" "Chlordimeform hydrochloride" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1N=CN(C)C" "Cl" "InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3" "STUSTWKEFDQFFZ-UHFFFAOYSA-N" FALSE FALSE 225 2 3 "19767-45-4" "DTXSID1020809" "Sodium 2-mercaptoethanesulfonate" "EPA_DSSTox" "OS(=O)(=O)CCS" "[Na+]" "InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)" "ZNEWHQLOPFWXOF-UHFFFAOYSA-N" FALSE TRUE 4440 3 5 "1977-10-2" "DTXSID7023229" "Loxapine" "EPA_DSSTox" "CN1CCN(CC1)C1=NC2=CC=CC=C2OC2C=CC(Cl)=CC=21" "?" "InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3" "XJGVXQDUIWGIRW-UHFFFAOYSA-N" FALSE FALSE 151 2 3 "1977-11-3" "DTXSID1048758" "Perlapine" "EPA_DSSTox" "CN1CCN(CC1)C1=NC2C=CC=CC=2CC2C=CC=CC=21" "?" "InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3" "PWRPUAKXMQAFCJ-UHFFFAOYSA-N" FALSE FALSE 660 3 4 "19774-82-4" "DTXSID7037185" "Amiodarone hydrochloride" "EPA_DSSTox" "CCCCC1OC2C=CC=CC=2C=1C(=O)C1=CC(I)=C(OCCN(CC)CC)C(I)=C1" "Cl" "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3" "IYIKLHRQXLHMJQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "19780-11-1" "DTXSID7025217" "(2-Dodecenyl)succinic anhydride" "EPA_DSSTox" "CCCCCCCCCC=CCC1CC(=O)OC1=O" "?" "InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3" "UYCICMIUKYEYEU-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "19794-93-5" "DTXSID5045043" "Trazodone" "EPA_DSSTox" "O=C1N2C=CC=CC2=NN1CCCN1CCN(CC1)C1C=C(Cl)C=CC=1" "?" "InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" "PHLBKPHSAVXXEF-UHFFFAOYSA-N" FALSE FALSE 690 3 4 "1982-36-1" NA NA "Public_CrossChecked" "CN1CCCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1" "Cl.Cl" "InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3" "WEUCDJCFJHYFRL-UHFFFAOYSA-N" FALSE FALSE 490 2 4 "1982-37-2" "DTXSID6023282" "Methdilazine" "EPA_DSSTox" "CN1CC(CN2C3=CC=CC=C3SC3C=CC=CC2=3)CC1" "?" "InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3" "HTMIBDQKFHUPSX-UHFFFAOYSA-N" FALSE FALSE 162 2 3 "1982-47-4" "DTXSID7040287" "Chloroxuron" "EPA_DSSTox" "CN(C)C(=O)NC1C=CC(=CC=1)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)" "IVUXTESCPZUGJC-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "1982-49-6" "DTXSID7032474" "Siduron" "EPA_DSSTox" "CC1CCCCC1NC(=O)NC1=CC=CC=C1" "?" "InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)" "JXVIIQLNUPXOII-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "1982-55-4" "DTXSID60173542" "2,1,3-Benzothiadiazole, 4,5,7-trichloro-" "EPA_DSSTox" "ClC1=CC(Cl)=C(Cl)C2=NSN=C12" "?" "InChI=1S/C6HCl3N2S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H" "SZYWFOPNFNROQB-UHFFFAOYSA-N" FALSE FALSE 1620 3 4 "19824-89-6" "DTXSID20173548" "Cloxypendyl dihydrochloride" "EPA_DSSTox" "OCCN1CCN(CCCN2C3N=CC(Cl)=CC=3SC3C=CC=CC2=3)CC1" "Cl.Cl" "InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2" "VBTNUSHFBRTASB-UHFFFAOYSA-N" FALSE FALSE 657 3 4 "19843-73-3" NA NA "Public_CrossChecked" "N=[N+]=NC1CCCCC1N=O" "?" "InChI=1S/C6H11N4O/c7-10-8-5-3-1-2-4-6(5)9-11/h5-7H,1-4H2/q+1" "WDTSDNWSNPBZNK-UHFFFAOYSA-N" FALSE FALSE 1120 3 4 "1985-12-2" "DTXSID30173594" "4-Bromophenylisothiocyanate" "EPA_DSSTox" "S=C=NC1C=CC(Br)=CC=1" "?" "InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H" "XQACWEBGSZBLRG-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "1986-53-4" "DTXSID0057677" "Bolandiol dipropionate" "EPA_DSSTox" "CC12CCC3C4CCC(C=C4CCC3C1CCC2OC(=O)CC)OC(=O)CC" "?" "InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3" "JFAXVZXNIGIDDA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "1987-50-4" "DTXSID2037714" "4-Heptylphenol" "EPA_DSSTox" "CCCCCCCC1C=CC(O)=CC=1" "?" "InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3" "KNDDEFBFJLKPFE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "19876-05-2" "DTXSID20173629" "Urea, 1-allyl-3-(p-chlorobenzenesulfonyl)-" "EPA_DSSTox" "C=CCNC(=O)NS(=O)(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C10H11ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h2-6H,1,7H2,(H2,12,13,14)" "XOJOKGIJLOFQKV-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "19882-03-2" NA NA "Public_CrossChecked" "CCC12CCC3C(CCC4C=C(O)C=CC=43)C1CC(O)C2O" "?" "InChI=1S/C19H26O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(19)10-17(21)18(19)22/h4,6,9,14-18,20-22H,2-3,5,7-8,10H2,1H3" "KMVJBESLNMZCAQ-UHFFFAOYSA-N" FALSE TRUE 5010 4 5 "199119-58-9" "DTXSID8040222" "Trifloxysulfuron-sodium" "EPA_DSSTox" "COC1=CC(=NC(NC(=O)NS(=O)(=O)C2N=CC=CC=2OCC(F)(F)F)=N1)OC" "[Na+]" "InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)" "AIMMSOZBPYFASU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "19932-84-4" "DTXSID2041545" "6-Chloro-2,3-dihydrobenzoxazol-2-one" "EPA_DSSTox" "O=C1NC2C=CC(Cl)=CC=2O1" "?" "InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)" "MATCZHXABVLZIE-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "19937-59-8" "DTXSID1042158" "Metoxuron" "EPA_DSSTox" "COC1C=CC(=CC=1Cl)NC(=O)N(C)C" "?" "InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)" "DSRNRYQBBJQVCW-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "19962-50-6" NA NA "Public_CrossChecked" "CCC1CCCC(CC)C1N" "?" "InChI=1S/C10H21N/c1-3-8-6-5-7-9(4-2)10(8)11/h8-10H,3-7,11H2,1-2H3" "LRFRFHYTHMPJIP-UHFFFAOYSA-N" FALSE FALSE 157 2 3 "19974-69-7" NA NA "Public_CrossChecked" "CN1CCCCC1C(C1=CC(O)=CC=C1)C1C=CC=CC=1" "Cl" "InChI=1S/C19H23NO/c1-20-13-6-5-12-18(20)19(15-8-3-2-4-9-15)16-10-7-11-17(21)14-16/h2-4,7-11,14,18-19,21H,5-6,12-13H2,1H3" "HWUXTANMKXCFCP-UHFFFAOYSA-N" TRUE FALSE 1 1 1 "19986-35-7" "DTXSID20173801" "2-Benzoxazolinone, 5-chloro-3-((dimethylamino)methyl)-" "EPA_DSSTox" "CN(C)CN1C(=O)OC2C=CC(Cl)=CC1=2" "?" "InChI=1S/C10H11ClN2O2/c1-12(2)6-13-8-5-7(11)3-4-9(8)15-10(13)14/h3-5H,6H2,1-2H3" "DXPMJCLOFQOSSS-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "19992-69-9" NA NA "Public_CrossChecked" "CN(C)N=NC1=CN=CC=C1" "?" "InChI=1S/C7H10N4/c1-11(2)10-9-7-4-3-5-8-6-7/h3-6H,1-2H3" "IDRFBGHJCGDXRW-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "2001-81-2" "DTXSID2048797" "Diponium bromide" "EPA_DSSTox" "CC[N+](CCOC(=O)C(C1CCCC1)C1CCCC1)(CC)CC" "[Br-]" "InChI=1S/C20H38NO2/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-19H,4-16H2,1-3H3/q+1" "GDMZQNKKYVYOBJ-UHFFFAOYSA-N" FALSE FALSE 780 3 4 "2001-95-8" "DTXSID9041150" "Valinomycin" "EPA_DSSTox" "CC(C)C1NC(=O)C(OC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C" "?" "InChI=1S/C54H90N6O18/c1-22(2)34-45(63)58-35(23(3)4)50(68)73-31(19)43(61)56-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)74-32(20)44(62)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-37(25(7)8)52(70)75-33(21)49(67)76-40(28(13)14)46(64)55-34/h22-42H,1-21H3,(H,55,64)(H,56,61)(H,57,62)(H,58,63)(H,59,65)(H,60,66)" "MBXQOFMOLUBOIN-UHFFFAOYSA-N" TRUE FALSE 4 1 1 "2004-62-8" "DTXSID00403572" "3,3'-(Hexane-1,6-diyldiazanediyl)dipropanenitrile" "EPA_DSSTox" "N#CCCNCCCCCCNCCC#N" "?" "InChI=1S/C12H22N4/c13-7-5-11-15-9-3-1-2-4-10-16-12-6-8-14/h15-16H,1-6,9-12H2" "ABYBSKYSXDSVJG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "20056-92-2" "DTXSID20274160" "7-Dodecen-1-ol,(7Z)-" "EPA_DSSTox" "CCCCC=CCCCCCCO" "?" "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,13H,2-4,7-12H2,1H3" "WWDOVTHLTQFGOZ-UHFFFAOYSA-N" FALSE TRUE 11730 4 5 "20064-38-4" NA NA "Public_CrossChecked" "CN(C)CCCN=C1C2C(C=CC=C2N(O)C2=CC=CC=C21)[N+]([O-])=O" "Cl.Cl" "InChI=1S/C18H22N4O3/c1-20(2)12-6-11-19-18-13-7-3-4-8-14(13)21(23)15-9-5-10-16(17(15)18)22(24)25/h3-5,7-10,16-17,23H,6,11-12H2,1-2H3" "DLHSXPFRUJSKMA-UHFFFAOYSA-N" FALSE FALSE 110 2 3 "2008-39-1" "DTXSID0024896" "2,4-D, Dimethylamine salt" "EPA_DSSTox" "OC(=O)COC1C=CC(Cl)=CC=1Cl" "CNC" "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" "OVSKIKFHRZPJSS-UHFFFAOYSA-N" FALSE FALSE 625 3 4 "2009-24-7" "DTXSID50173910" "Xanthotoxol" "EPA_DSSTox" "OC1C2OC=CC=2C=C2C=CC(=O)OC2=1" "?" "InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H" "JWVYQQGERKEAHW-UHFFFAOYSA-N" FALSE FALSE 480 2 4 "20103-09-7" "DTXSID8066557" "1,4-Benzenediamine, 2,5-dichloro-" "EPA_DSSTox" "NC1C=C(Cl)C(N)=CC=1Cl" "?" "InChI=1S/C6H6Cl2N2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H,9-10H2" "QAYVHDDEMLNVMO-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "2011-67-8" "DTXSID6023369" "Nimetazepam" "EPA_DSSTox" "CN1C2=CC=C(C=C2C(=NCC1=O)C1C=CC=CC=1)[N+]([O-])=O" "?" "InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" "GWUSZQUVEVMBPI-UHFFFAOYSA-N" FALSE FALSE 970 3 4 "20120-33-6" "DTXSID9040215" "Dimethyl N-methylolphosphonopropionamide" "EPA_DSSTox" "COP(=O)(CCC(=O)NCO)OC" "?" "InChI=1S/C6H14NO5P/c1-11-13(10,12-2)4-3-6(9)7-5-8/h8H,3-5H2,1-2H3,(H,7,9)" "MCONGYNHPPCHSD-UHFFFAOYSA-N" FALSE TRUE 13000 4 5 "20123-68-6" NA NA "Public_CrossChecked" "NC1=CC(=CC=C1)C(O)CNC1CC1" "[Cl-].[Cl-]" "InChI=1S/C11H16N2O/c12-9-3-1-2-8(6-9)11(14)7-13-10-4-5-10/h1-3,6,10-11,13-14H,4-5,7,12H2" "UARSNIMTTVZHOM-UHFFFAOYSA-N" FALSE TRUE 3250 3 5 "2013-58-3" "DTXSID4048567" "Meclocycline" "EPA_DSSTox" "CN(C)C1C2C(O)C3C(=C)C4=C(C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(O)=CC=C4Cl" "?" "InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)" "GGQJXCQBBONZFX-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "20139-55-3" "DTXSID2051843" "N-(4-Chloro-2-methylphenyl)-3-oxobutanamide" "EPA_DSSTox" "CC(=O)CC(=O)NC1=CC=C(Cl)C=C1C" "?" "InChI=1S/C11H12ClNO2/c1-7-5-9(12)3-4-10(7)13-11(15)6-8(2)14/h3-5H,6H2,1-2H3,(H,13,15)" "ODFRAIZRJMUPCP-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "2015-28-3" "DTXSID70173977" "Perphenazine dihydrochloride" "EPA_DSSTox" "OCCN1CCN(CCCN2C3C=CC=CC=3SC3C=CC(Cl)=CC2=3)CC1" "Cl.Cl" "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2" "RGCVKNLCSQQDEP-UHFFFAOYSA-N" FALSE FALSE 318 2 4 "20168-99-4" "DTXSID70878556" "Cinmetacin" "EPA_DSSTox" "CC1=C(CC(O)=O)C2C=C(C=CC=2N1C(=O)C=CC1C=CC=CC=1)OC" "?" "InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)" "NKPPORKKCMYYTO-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "20170-20-1" NA NA "Public_CrossChecked" "CN(C)C(C)C(=O)NC1=CC(=NN1C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C20H22N4O/c1-15(23(2)3)20(25)21-19-14-18(16-10-6-4-7-11-16)22-24(19)17-12-8-5-9-13-17/h4-15H,1-3H3,(H,21,25)" "PCXMKBOWWVXEDT-UHFFFAOYSA-N" FALSE FALSE 815 3 4 "20172-02-5" "DTXSID10174004" "Acrylanilide, 2-chloro-4'-methoxy-" "EPA_DSSTox" "COC1C=CC(=CC=1)NC(=O)C(=C)Cl" "?" "InChI=1S/C10H10ClNO2/c1-7(11)10(13)12-8-3-5-9(14-2)6-4-8/h3-6H,1H2,2H3,(H,12,13)" "IWNLJOLKSABWQH-UHFFFAOYSA-N" FALSE FALSE 82 2 3 "2018-45-3" NA NA "Public_CrossChecked" "CC1(CCO)CCOCO1" "?" "InChI=1S/C7H14O3/c1-7(2-4-8)3-5-9-6-10-7/h8H,2-6H2,1H3" "OAVPPFPSHUKFPJ-UHFFFAOYSA-N" FALSE TRUE 8800 4 5 "20187-55-7" "DTXSID1048334" "Bendazac" "EPA_DSSTox" "OC(=O)COC1=NN(CC2C=CC=CC=2)C2C=CC=CC=21" "?" "InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)" "BYFMCKSPFYVMOU-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "20190-95-8" NA NA "Public_CrossChecked" "CCCCCCCCC(=O)NO" "?" "InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-8-9(11)10-12/h12H,2-8H2,1H3,(H,10,11)" "JLXAQYGJCVUJLE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "20206-80-8" "DTXSID60174054" "2-Pentanone, 5-(acetyloxy)-1-bromo- (9CI)" "EPA_DSSTox" "CC(=O)OCCCC(=O)CBr" "?" "InChI=1S/C7H11BrO3/c1-6(9)11-4-2-3-7(10)5-8/h2-5H2,1H3" "AVKQWZGKSJQEAN-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "20208-21-3" NA NA "Public_CrossChecked" "OCCN1C2C=CC=CC=2N=C1C=CC1NC2C=CC=CC=2N=1" "?" "InChI=1S/C18H16N4O/c23-12-11-22-16-8-4-3-7-15(16)21-18(22)10-9-17-19-13-5-1-2-6-14(13)20-17/h1-10,23H,11-12H2,(H,19,20)" "ZZQQXWDSSMQERZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2022-85-7" "DTXSID3023059" "Flucytosine" "EPA_DSSTox" "NC1=NC(=O)NC=C1F" "?" "InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" "XRECTZIEBJDKEO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "20231-45-2" NA NA "Public_CrossChecked" "CC12CCC(CC1=O)C2(C)C=O" "?" "InChI=1S/C10H14O2/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h6-7H,3-5H2,1-2H3" "BZFVGPPELIFTQP-UHFFFAOYSA-N" FALSE TRUE 3100 3 5 "20240-98-6" NA NA "Public_CrossChecked" "CC1C=CC=CC=1N=NN(C)C" "?" "InChI=1S/C9H13N3/c1-8-6-4-5-7-9(8)10-11-12(2)3/h4-7H,1-3H3" "NHMGJBOPOUILBE-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "20253-72-9" NA NA "Public_CrossChecked" "CNC(=O)CSP(O)(=S)OC" "?" "InChI=1S/C4H10NO3PS2/c1-5-4(6)3-11-9(7,10)8-2/h3H2,1-2H3,(H,5,6)(H,7,10)" "XEXKOGVVDDWSQB-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "20261-38-5" "DTXSID10174105" "6-n-Tridecylsalicylic acid" "EPA_DSSTox" "CCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O" "?" "InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)" "VEPUCZUJLKAVNM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "20262-58-2" "DTXSID5066586" "2-Naphthalenesulfonic acid, 6-(acetylamino)-4-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, disodium salt" "EPA_DSSTox" "CC(=O)NC1=CC2=C(C=C(C(N=NC3C=CC(=CC=3)S(=O)(=O)CCOS(O)(=O)=O)=C2O)S(O)(=O)=O)C=C1" "[Na+].[Na+]" "InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)" "INOIOAWTVPHTCJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2030-63-9" "DTXSID7022839" "Clofazimine" "EPA_DSSTox" "CC(C)N=C1C=C2C(C=C1NC1C=CC(Cl)=CC=1)=NC1=CC=CC=C1N2C1C=CC(Cl)=CC=1" "?" "InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3" "WDQPAMHFFCXSNU-UHFFFAOYSA-N" FALSE TRUE 8400 4 5 "20308-43-4" "DTXSID20174196" "Benzamide, N-pentyl-" "EPA_DSSTox" "CCCCCNC(=O)C1C=CC=CC=1" "?" "InChI=1S/C12H17NO/c1-2-3-7-10-13-12(14)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)" "LZDRLYMZVCFDSN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2031-67-6" "DTXSID6042490" "Triethoxymethylsilane" "EPA_DSSTox" "C[Si](OCC)(OCC)OCC" "?" "InChI=1S/C7H18O3Si/c1-5-8-11(4,9-6-2)10-7-3/h5-7H2,1-4H3" "CPUDPFPXCZDNGI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2032-65-7" "DTXSID3032626" "Methiocarb" "EPA_DSSTox" "CC1C=C(C=C(C)C=1SC)OC(=O)NC" "?" "InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)" "YFBPRJGDJKVWAH-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "2033-94-5" NA NA "Public_CrossChecked" "CC(O)(C#C)C(O)C1C=CC=CC=1" "?" "InChI=1S/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3" "GQOXDWHRXDPZJK-UHFFFAOYSA-N" FALSE FALSE 730 3 4 "2034-22-2" "DTXSID2022173" "2,4,5-Tribromoimidazole" "EPA_DSSTox" "BrC1N=C(Br)NC=1Br" "?" "InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)" "JCGGPCDDFXIVQB-UHFFFAOYSA-N" TRUE FALSE 34 1 2 "20344-15-4" NA NA "Public_CrossChecked" "CC1=CC(CCN2CCN(CC2)C2=CC(Cl)=CC=C2)=NN1" "Cl.Cl" "InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)" "DOTIMEKVTCOGED-UHFFFAOYSA-N" FALSE FALSE 570 3 4 "203448-76-4" NA NA "Public_CrossChecked" "CC(C)CC(C)C1C=CC=CC=1N" "?" "InChI=1S/C12H19N/c1-9(2)8-10(3)11-6-4-5-7-12(11)13/h4-7,9-10H,8,13H2,1-3H3" "LPZZJKBLKQOBMZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2035-99-6" "DTXSID7062114" "Octanoic acid, 3-methylbutyl ester" "EPA_DSSTox" "CCCCCCCC(=O)OCCC(C)C" "?" "InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3" "XKWSWANXMRXDES-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "203515-86-0" "DTXSID70659822" "5-Amino-N~1~,N~3~-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide--hydrogen chloride (1/1)" "EPA_DSSTox" "NC1C=C(C=C(C=1)C(=O)NCC(O)CO)C(=O)NCC(O)CO" "Cl" "InChI=1S/C14H21N3O6/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23)" "XOZGAPXHJKSZCU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "20354-26-1" "DTXSID1040293" "Methazole" "EPA_DSSTox" "CN1C(=O)N(OC1=O)C1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3" "LRUUNMYPIBZBQH-UHFFFAOYSA-N" FALSE FALSE 777 3 4 "20363-83-1" "DTXSID60174291" "Methacrylic acid, ester with ethyl glycolate" "EPA_DSSTox" "CC(=C)C(=O)OCC(=O)OCC" "?" "InChI=1S/C8H12O4/c1-4-11-7(9)5-12-8(10)6(2)3/h2,4-5H2,1,3H3" "ZQFZSKPXTQMPNC-UHFFFAOYSA-N" FALSE TRUE 7880 4 5 "2037-95-8" "DTXSID3046584" "Carsalam" "EPA_DSSTox" "O=C1NC(=O)OC2C=CC=CC1=2" "?" "InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)" "OAYRYNVEFFWSHK-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "20373-56-2" "DTXSID90174300" "Isonicotinamide, 2,6-dichloro-N-cyclopropyl-N-ethyl-" "EPA_DSSTox" "CCN(C1CC1)C(=O)C1=CC(Cl)=NC(Cl)=C1" "?" "InChI=1S/C11H12Cl2N2O/c1-2-15(8-3-4-8)11(16)7-5-9(12)14-10(13)6-7/h5-6,8H,2-4H2,1H3" "UAPVKLXMGJZRAV-UHFFFAOYSA-N" FALSE FALSE 78 2 3 "2038-03-1" "DTXSID4044408" "2-Morpholinoethylamine" "EPA_DSSTox" "NCCN1CCOCC1" "?" "InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2" "RWIVICVCHVMHMU-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "2039-85-2" "DTXSID8073130" "m-Chlorostyrene" "EPA_DSSTox" "C=CC1C=CC=C(Cl)C=1" "?" "InChI=1S/C8H7Cl/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2" "BOVQCIDBZXNFEJ-UHFFFAOYSA-N" FALSE TRUE 5200 4 5 "2039-87-4" "DTXSID3024811" "2-Chlorostyrene" "EPA_DSSTox" "C=CC1=CC=CC=C1Cl" "?" "InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2" "ISRGONDNXBCDBM-UHFFFAOYSA-N" FALSE TRUE 5200 4 5 "20395-17-9" NA NA "Public_CrossChecked" "CCP(=O)(OCC)SCSCSP(=O)(CC)OCC" "?" "InChI=1S/C10H24O4P2S3/c1-5-13-15(11,7-3)18-9-17-10-19-16(12,8-4)14-6-2/h5-10H2,1-4H3" "FHSNIKKZEFCKFD-UHFFFAOYSA-N" TRUE FALSE 1.7 1 1 "20404-97-1" NA NA "Public_CrossChecked" "CC(=O)NC1C=CC(=CC=1)C(C[N+]([O-])=O)SC1C=CC(C)=CC=1" "?" "InChI=1S/C17H18N2O3S/c1-12-3-9-16(10-4-12)23-17(11-19(21)22)14-5-7-15(8-6-14)18-13(2)20/h3-10,17H,11H2,1-2H3,(H,18,20)" "FEYDRETXYFWGJR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "20405-19-0" "DTXSID7058331" "MCPA, diethanolamine salt" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1OCC(O)=O" "N(CCO)CCO" "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" "WHKUVVPPKQRRBV-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "20417-82-7" NA NA "Public_CrossChecked" "CC1(CCCC1=NOC(=O)NC)C#N" "?" "InChI=1S/C9H13N3O2/c1-9(6-10)5-3-4-7(9)12-14-8(13)11-2/h3-5H2,1-2H3,(H,11,13)" "YFNRHYNDWJXZCS-UHFFFAOYSA-N" TRUE FALSE 18 1 2 "20417-83-8" "DTXSID30878996" "3NO2-3ME-2BUTANON(N-ME-CARBMOY)OXIME" "EPA_DSSTox" "CC(=NOC(O)=NC)C(C)(C)[N+]([O-])=O" "?" "InChI=1S/C7H13N3O4/c1-5(7(2,3)10(12)13)9-14-6(11)8-4/h1-4H3,(H,8,11)" "AOPFWACZRPAAQD-UHFFFAOYSA-N" TRUE FALSE 13 1 2 "20417-84-9" NA NA "Public_CrossChecked" "CNC(=O)ON=C1CCCC1(C)[N+]([O-])=O" "?" "InChI=1S/C8H13N3O4/c1-8(11(13)14)5-3-4-6(8)10-15-7(12)9-2/h3-5H2,1-2H3,(H,9,12)" "AIFXNTVHNKCKJL-UHFFFAOYSA-N" TRUE FALSE 4 1 1 "2043-57-4" "DTXSID2047565" "1H,1H,2H,2H-Perfluorooctyl iodide" "EPA_DSSTox" "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI" "?" "InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2" "NVVZEKTVIXIUKW-UHFFFAOYSA-N" FALSE TRUE 3868 3 5 "2045-52-5" "DTXSID1025859" "Phenbenzamine hydrochloride" "EPA_DSSTox" "CN(C)CCN(CC1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3" "CHOBRHHOYQKCOU-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "2047-14-5" "DTXSID70174444" "Phosphorodithioic acid, O,O-diethyl ester, S-ester with 2-mercaptoacetamide" "EPA_DSSTox" "CCOP(=S)(OCC)SCC(N)=O" "?" "InChI=1S/C6H14NO3PS2/c1-3-9-11(12,10-4-2)13-5-6(7)8/h3-5H2,1-2H3,(H2,7,8)" "YHZHCEYCTFAWOU-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "2049-95-8" "DTXSID7051848" "tert-Pentylbenzene" "EPA_DSSTox" "CCC(C)(C)C1C=CC=CC=1" "?" "InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3" "QHTJSSMHBLGUHV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2050-92-2" "DTXSID4024931" "N-pentylpentan-1-amine" "EPA_DSSTox" "CCCCCNCCCCC" "?" "InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3" "JACMPVXHEARCBO-UHFFFAOYSA-N" FALSE FALSE 270 2 3 "2051-78-7" "DTXSID0047666" "Allyl butyrate" "EPA_DSSTox" "CCCC(=O)OCC=C" "?" "InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3" "RMZIOVJHUJAAEY-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "2052-15-5" "DTXSID3038800" "Butyl 4-oxopentanoate" "EPA_DSSTox" "CC(=O)CCC(=O)OCCCC" "?" "InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3" "ISBWNEKJSSLXOD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2052-46-2" "DTXSID50883789" "1,4-Benzenediamine, N1,N1-dimethyl-, hydrochloride (1:1)" "EPA_DSSTox" "CN(C)C1C=CC(N)=CC=1" "Cl" "InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" "BZORFPDSXLZWJF-UHFFFAOYSA-N" TRUE FALSE 48 1 2 "20537-88-6" "DTXSID8022585" "Amifostine" "EPA_DSSTox" "NCCCNCCSP(O)(O)=O" "?" "InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)" "JKOQGQFVAUAYPM-UHFFFAOYSA-N" FALSE FALSE 826 3 4 "2055-44-9" NA NA "Public_CrossChecked" "OC(CN1CCCCC1)C1C=C(ON=1)C1C=CC=CC=1" "?" "InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2" "XKFIQZCHJUUSBA-UHFFFAOYSA-N" FALSE FALSE 1978 3 4 "20562-02-1" "DTXSID9030707" "alpha-Solanine" "EPA_DSSTox" "CC1CN2C(CC1)C(C)C1C2CC2C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O" "?" "InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3" "ZGVSETXHNHBTRK-UHFFFAOYSA-N" FALSE FALSE 590 3 4 "20566-35-2" "DTXSID60864948" "2-(2-Hydroxyethoxy)ethyl 2-hydroxypropyl 3,4,5,6-tetrabromophthalate" "EPA_DSSTox" "CC(O)COC(=O)C1C(=C(Br)C(Br)=C(Br)C=1Br)C(=O)OCCOCCO" "?" "InChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3" "OQHHASWHOGRCRC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "20602-57-7" NA NA "Public_CrossChecked" "CC1NC(=O)C2C=CC=CC=2O1" "?" "InChI=1S/C9H9NO2/c1-6-10-9(11)7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)" "MOFJSTXFUSYCDO-UHFFFAOYSA-N" FALSE FALSE 1025 3 4 "2062-78-4" "DTXSID8023474" "Pimozide" "EPA_DSSTox" "O=C1NC2C=CC=CC=2N1C1CCN(CCCC(C2C=CC(F)=CC=2)C2C=CC(F)=CC=2)CC1" "?" "InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)" "YVUQSNJEYSNKRX-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "20624-25-3" "DTXSID3021275" "Sodium diethyldithiocarbamate trihydrate" "EPA_DSSTox" "CCN(CC)C(S)=S" "O.O.O.[Na+]" "InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)" "LMBWSYZSUOEYSN-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "20627-73-0" NA NA "Public_CrossChecked" "COC(OC)C1C=CC=CC=1[N+]([O-])=O" "?" "InChI=1S/C9H11NO4/c1-13-9(14-2)7-5-3-4-6-8(7)10(11)12/h3-6,9H,1-2H3" "OAPZTGKQZKPVPF-UHFFFAOYSA-N" FALSE TRUE 3420 3 5 "20684-06-4" "DTXSID4048721" "Bamifylline Hydrochloride" "EPA_DSSTox" "CCN(CCN1C2C(=O)N(C)C(=O)N(C)C=2N=C1CC1C=CC=CC=1)CCO" "Cl" "InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3" "VVUYEFBRTFASAH-UHFFFAOYSA-N" FALSE FALSE 1139 3 4 "20686-45-7" "DTXSID70174742" "1-Propanone, 1-(10-(3-(4-methyl-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)- (9CI)" "EPA_DSSTox" "CN1CCN(CCCN2C3C=C(C=CC=3SC3C=CC=CC2=3)C(=O)CC)CC1" "?" "InChI=1S/C23H29N3OS/c1-3-21(27)18-9-10-23-20(17-18)26(19-7-4-5-8-22(19)28-23)12-6-11-25-15-13-24(2)14-16-25/h4-5,7-10,17H,3,6,11-16H2,1-2H3" "PKIRPXUYFBVOFQ-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "20691-84-3" NA NA "Public_CrossChecked" "CN(C)C1C=CC(=CC=1)N=NC1=CC(=CC=C1)C(O)=O" "?" "InChI=1S/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20)" "JAMPLPMVLCTBSB-UHFFFAOYSA-N" FALSE TRUE 3757 3 5 "20706-25-6" NA NA "Public_CrossChecked" "CCCOCCOC(C)=O" "?" "InChI=1S/C7H14O3/c1-3-4-9-5-6-10-7(2)8/h3-6H2,1-2H3" "QMAQLCVJIYANPZ-UHFFFAOYSA-N" FALSE TRUE 9456 4 5 "20723-84-6" NA NA "Public_CrossChecked" "COC1C=CC=CC=1OC(=O)C(CC)C1C=CC(=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C23H22O3/c1-3-20(23(24)26-22-12-8-7-11-21(22)25-2)19-15-13-18(14-16-19)17-9-5-4-6-10-17/h4-16,20H,3H2,1-2H3" "HSCJXYVNGVOWMN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "20724-12-3" "DTXSID20174797" "Anthranilic acid, N-2,3-xylyl-, thymyl ester" "EPA_DSSTox" "CC(C)C1C=CC(C)=CC=1OC(=O)C1C=CC=CC=1NC1C=CC=C(C)C=1C" "?" "InChI=1S/C25H27NO2/c1-16(2)20-14-13-17(3)15-24(20)28-25(27)21-10-6-7-11-23(21)26-22-12-8-9-18(4)19(22)5/h6-16,26H,1-5H3" "NDNGOGWAXNHSCK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "20724-13-4" NA NA "Public_CrossChecked" "CC1C=CC(C(C)C)=C(C=1)OC(=O)C(CC)C1C=CC(=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C26H28O2/c1-5-23(22-14-12-21(13-15-22)20-9-7-6-8-10-20)26(27)28-25-17-19(4)11-16-24(25)18(2)3/h6-18,23H,5H2,1-4H3" "GNBAJEWDTRDVTA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "20749-68-2" "DTXSID6041260" "C.I. Solvent Red 135" "EPA_DSSTox" "O=C1C2=C(C3=NC4=CC=CC5=CC=CC(=C54)N31)C(Cl)=C(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H" "UBZVRROHBDDCQY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "20757-80-6" NA NA "Public_CrossChecked" "ClC1(Cl)C2(Cl)C3CCCCC3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C11H10Cl6/c12-7-8(13)10(15)6-4-2-1-3-5(6)9(7,14)11(10,16)17/h5-6H,1-4H2" "KDWONYYBMDSNMU-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "207574-76-3" "DTXSID00699655" "[(1~4~E,3~3~E)-1~4~,3~3~-Bis[(aminoacetyl)imino]-1~2~,3~2~-dimethyl[3~2~,3~3~-dihydro-1~1~,2~1~:2~3~,3~1~-terphenyl]-1~1~,1~3~(1~4~H)-diyl]dicarbamic acid (non-preferred name)" "EPA_DSSTox" "CC1=C(NC(O)=O)C(C=CC1(NC(O)=O)C1C=C(C=CC=1)C1=CC=CC(=NC(=O)CN)C1C)=NC(=O)CN" "?" "InChI=1S/C26H28N6O6/c1-14-18(7-4-8-19(14)29-21(33)12-27)16-5-3-6-17(11-16)26(32-25(37)38)10-9-20(30-22(34)13-28)23(15(26)2)31-24(35)36/h3-11,14,31-32H,12-13,27-28H2,1-2H3,(H,35,36)(H,37,38)" "LOGNMBPMAMTFKP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "20769-36-2" "DTXSID20174838" "1-Butanone, 1-(10-(3-(dimethylamino)propyl)-10H-phenothiazin-2-yl)- (9CI)" "EPA_DSSTox" "CN(C)CCCN1C2C=C(C=CC=2SC2C=CC=CC1=2)C(=O)CCC" "?" "InChI=1S/C21H26N2OS/c1-4-8-19(24)16-11-12-21-18(15-16)23(14-7-13-22(2)3)17-9-5-6-10-20(17)25-21/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3" "GRVZGPLWLJJPKF-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "20769-85-1" "DTXSID7045077" "2-Bromo-2-methylpropionyl bromide" "EPA_DSSTox" "CC(C)(Br)C(=O)Br" "?" "InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3" "YOCIJWAHRAJQFT-UHFFFAOYSA-N" FALSE NA NA NA NA "20780-49-8" "DTXSID6051851" "3,7-Dimethyl-1-octyl acetate" "EPA_DSSTox" "CC(C)CCCC(C)CCOC(C)=O" "?" "InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3" "XFPXWDJICXBWRU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2079-00-7" "DTXSID0058015" "Blasticidin-S" "EPA_DSSTox" "[H]/N=C1/C=CN(C2C=CC(/N=C(\O)/CC(N)CCN(C)/C(/N)=N/[H])C(O2)C(O)=O)C(O)=N/1" "?" "InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)" "CXNPLSGKWMLZPZ-UHFFFAOYSA-N" FALSE FALSE 53.3 2 3 "2079-54-1" NA NA "Public_CrossChecked" "CC(CC1C=CC=CC=1)N(C)CC#C" "Cl" "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3" "MEZLKOACVSPNER-UHFFFAOYSA-N" FALSE FALSE 385 2 4 "2082-79-3" "DTXSID8027456" "Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCOC(=O)CCC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3" "SSDSCDGVMJFTEQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2082-81-7" "DTXSID4044870" "Butane-1,4-diyl bis(2-methylprop-2-enoate)" "EPA_DSSTox" "CC(=C)C(=O)OCCCCOC(=O)C(C)=C" "?" "InChI=1S/C12H18O4/c1-9(2)11(13)15-7-5-6-8-16-12(14)10(3)4/h1,3,5-8H2,2,4H3" "XOJWAAUYNWGQAU-UHFFFAOYSA-N" TRUE FALSE 10.066 1 2 "20830-75-5" "DTXSID5022934" "Digoxin" "EPA_DSSTox" "CC12CCC(CC1CCC1C2CC(O)C2(C)C(CCC21O)C1COC(=O)C=1)OC1CC(O)C(OC2CC(O)C(OC3CC(O)C(O)C(C)O3)C(C)O2)C(C)O1" "?" "InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3" "LTMHDMANZUZIPE-UHFFFAOYSA-N" TRUE FALSE 28.27 1 2 "20846-91-7" "DTXSID1051852" "N,N'-Ethylenedi-L-aspartic acid" "EPA_DSSTox" "OC(=O)CC(NCCNC(CC(O)=O)C(O)=O)C(O)=O" "?" "InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" "VKZRWSNIWNFCIQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "208465-21-8" "DTXSID6034712" "Mesosulfuron-methyl" "EPA_DSSTox" "CS(=O)(=O)NCC1=CC(=C(C=C1)C(=O)OC)S(=O)(=O)NC(=O)NC1N=C(C=C(N=1)OC)OC" "?" "InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)" "NIFKBBMCXCMCAO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "20856-57-9" "DTXSID1041764" "Chloraniformethane" "EPA_DSSTox" "O=CNC(NC1C=CC(Cl)=C(Cl)C=1)C(Cl)(Cl)Cl" "?" "InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)" "REEFSLKDEDEWAO-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "20866-13-1" NA NA "Public_CrossChecked" "CC1N(C2C=CC=CC=2)C(=O)C2C=CC=CC=2N1C(=O)CN1CCOCC1" "Cl" "InChI=1S/C21H23N3O3/c1-16-23(17-7-3-2-4-8-17)21(26)18-9-5-6-10-19(18)24(16)20(25)15-22-11-13-27-14-12-22/h2-10,16H,11-15H2,1H3" "AFOCUYXEEUTSLC-UHFFFAOYSA-N" FALSE FALSE 1708 3 4 "2088-72-4" "DTXSID5058016" "Methylacetophos" "EPA_DSSTox" "CCOC(=O)CSP(=O)(OC)OC" "?" "InChI=1S/C6H13O5PS/c1-4-11-6(7)5-13-12(8,9-2)10-3/h4-5H2,1-3H3" "LIXQYRZDAFGLSQ-UHFFFAOYSA-N" FALSE FALSE 385 2 4 "2089-46-5" NA NA "Public_CrossChecked" "CC(C)(C1=CC(CN2CCCCC2)=C(O)C(CN2CCCCC2)=C1)C1C=CC=CC=1" "?" "InChI=1S/C27H38N2O/c1-27(2,24-12-6-3-7-13-24)25-18-22(20-28-14-8-4-9-15-28)26(30)23(19-25)21-29-16-10-5-11-17-29/h3,6-7,12-13,18-19,30H,4-5,8-11,14-17,20-21H2,1-2H3" "YXOUVYWIPMJZHD-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "2091-24-9" NA NA "Public_CrossChecked" "CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O" "?" "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)" "MBMBGCFOFBJSGT-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "20917-50-4" "DTXSID90175074" "1H-Azonine, octahydro-1-nitroso-" "EPA_DSSTox" "O=NN1CCCCCCCC1" "?" "InChI=1S/C8H16N2O/c11-9-10-7-5-3-1-2-4-6-8-10/h1-8H2" "DTEBJZRWYBQINZ-UHFFFAOYSA-N" FALSE FALSE 566 3 4 "2094-99-7" "DTXSID9044871" "1-(2-Isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene" "EPA_DSSTox" "CC(=C)C1=CC(=CC=C1)C(C)(C)N=C=O" "?" "InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3" "ZVEMLYIXBCTVOF-UHFFFAOYSA-N" FALSE TRUE 3100 3 5 "20940-37-8" "DTXSID5034305" "Acetic acid, (2,4-dichlorophenoxy)-, compd. with N-ethylethanamine (1:1)" "EPA_DSSTox" "OC(=O)COC1C=CC(Cl)=CC=1Cl" "N(CC)CC" "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" "OVSKIKFHRZPJSS-UHFFFAOYSA-N" FALSE FALSE 405 2 4 "20945-65-7" "DTXSID60175122" "Phenol, 2-chloro-4-(methylsulfonyl)-" "EPA_DSSTox" "CS(=O)(=O)C1C=C(Cl)C(O)=CC=1" "?" "InChI=1S/C7H7ClO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,1H3" "NKCJTSDDCIJRLT-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "20954-12-5" "DTXSID70175133" "Benzoic acid, p-(3-(2-(dimethylamino)ethoxy)-1H-indazol-1-yl)-, butyl ester" "EPA_DSSTox" "CN(C)CCOC1=NN(C2C=CC=CC=21)C1C=CC(=CC=1)C(=O)OCCCC" "?" "InChI=1S/C22H27N3O3/c1-4-5-15-28-22(26)17-10-12-18(13-11-17)25-20-9-7-6-8-19(20)21(23-25)27-16-14-24(2)3/h6-13H,4-5,14-16H2,1-3H3" "VZXXAZKSJMKSPJ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "20954-13-6" "DTXSID30175134" "Benzoic acid, p-(3-(2-(diethylamino)ethoxy)-1H-indazol-1-yl)-, butyl ester" "EPA_DSSTox" "CCCCOC(=O)C1C=CC(=CC=1)N1N=C(OCCN(CC)CC)C2C=CC=CC1=2" "?" "InChI=1S/C24H31N3O3/c1-4-7-17-30-24(28)19-12-14-20(15-13-19)27-22-11-9-8-10-21(22)23(25-27)29-18-16-26(5-2)6-3/h8-15H,4-7,16-18H2,1-3H3" "GEGOSYSUUBBOQB-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "20954-14-7" "DTXSID90175135" "Benzoic acid, p-(3-(2-piperidinoethoxy)-1H-indazol-1-yl)-, butyl ester" "EPA_DSSTox" "CCCCOC(=O)C1C=CC(=CC=1)N1N=C(OCCN2CCCCC2)C2C=CC=CC1=2" "?" "InChI=1S/C25H31N3O3/c1-2-3-18-31-25(29)20-11-13-21(14-12-20)28-23-10-6-5-9-22(23)24(26-28)30-19-17-27-15-7-4-8-16-27/h5-6,9-14H,2-4,7-8,15-19H2,1H3" "WNFPNMLOMZOGLE-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "20954-16-9" "DTXSID10175137" "Benzoic acid, p-(3-(3-piperidinopropoxy)-1H-indazol-1-yl)-, butyl ester" "EPA_DSSTox" "CCCCOC(=O)C1C=CC(=CC=1)N1N=C(OCCCN2CCCCC2)C2C=CC=CC1=2" "?" "InChI=1S/C26H33N3O3/c1-2-3-19-32-26(30)21-12-14-22(15-13-21)29-24-11-6-5-10-23(24)25(27-29)31-20-9-18-28-16-7-4-8-17-28/h5-6,10-15H,2-4,7-9,16-20H2,1H3" "PIJRBHVNTJYRMN-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2104-64-5" "DTXSID7022174" "EPN" "EPA_DSSTox" "CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)C1C=CC=CC=1" "?" "InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3" "AIGRXSNSLVJMEA-UHFFFAOYSA-N" TRUE FALSE 7 1 2 "2104-96-3" "DTXSID1041683" "Bromofos" "EPA_DSSTox" "COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)OC" "?" "InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3" "NYQDCVLCJXRDSK-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "21045-68-1" "DTXSID10175258" "Acrylic acid, ester with ethyl glycolate" "EPA_DSSTox" "CCOC(=O)COC(=O)C=C" "?" "InChI=1S/C7H10O4/c1-3-6(8)11-5-7(9)10-4-2/h3H,1,4-5H2,2H3" "CGGLGGHHEKSTQY-UHFFFAOYSA-N" FALSE FALSE 215 2 3 "21062-28-2" NA NA "Public_CrossChecked" "CC1C=C(NC2CN(CCC2)CC)N=C(N=1)/N=C(\N)/NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C19H25Cl2N7/c1-3-28-8-4-5-14(11-28)24-17-9-12(2)23-19(26-17)27-18(22)25-13-6-7-15(20)16(21)10-13/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H4,22,23,24,25,26,27)" "ULEFBGMSKLBBKF-UHFFFAOYSA-N" FALSE FALSE 1041 3 4 "21087-64-9" "DTXSID6024204" "Metribuzin" "EPA_DSSTox" "CSC1=NN=C(C(=O)N1N)C(C)(C)C" "?" "InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3" "FOXFZRUHNHCZPX-UHFFFAOYSA-N" FALSE FALSE 322 2 4 "210880-92-5" "DTXSID2034465" "Clothianidin" "EPA_DSSTox" "CN/C(/NCC1=CN=C(Cl)S1)=N\[N+]([O-])=O" "?" "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" "PGOOBECODWQEAB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2109-64-0" NA NA "Public_CrossChecked" "CC(O)CN(CCCC)CCCC" "?" "InChI=1S/C11H25NO/c1-4-6-8-12(9-7-5-2)10-11(3)13/h11,13H,4-10H2,1-3H3" "ICMJHPBQTVWCNT-UHFFFAOYSA-N" FALSE FALSE 1990 3 4 "21124-13-0" "DTXSID8066680" "1-Triazene, 1-methyl-3-(4-methylphenyl)-" "EPA_DSSTox" "CC1C=CC(=CC=1)N/N=N/C" "?" "InChI=1S/C8H11N3/c1-7-3-5-8(6-4-7)10-11-9-2/h3-6H,1-2H3,(H,9,10)" "DNGJVDGPCGXBFF-UHFFFAOYSA-N" FALSE FALSE 380.9 2 4 "2114-33-2" "DTXSID30862835" "Benzeneethanol, .alpha.-methyl-, 1-acetate" "EPA_DSSTox" "CC(=O)OC(C)CC1C=CC=CC=1" "?" "InChI=1S/C11H14O2/c1-9(13-10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3" "LOHDWLZDQXQLJA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21140-37-4" "DTXSID60175384" "(1,1'-Biphenyl)-4-ol, 3-((dimethylamino)methyl)-" "EPA_DSSTox" "CN(C)CC1C=C(C=CC=1O)C1C=CC=CC=1" "?" "InChI=1S/C15H17NO/c1-16(2)11-14-10-13(8-9-15(14)17)12-6-4-3-5-7-12/h3-10,17H,11H2,1-2H3" "UGUSLDBGJORUJU-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "21145-77-7" "DTXSID7041544" "6-Acetyl-1,1,2,4,4,7-hexamethyltetralin" "EPA_DSSTox" "CC1C=C2C(=CC=1C(C)=O)C(C)(C)CC(C)C2(C)C" "?" "InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3" "DNRJTBAOUJJKDY-UHFFFAOYSA-N" FALSE FALSE 920 3 4 "21173-27-3" "DTXSID30175412" "Nicotinic acid, p-methylphenethyl ester" "EPA_DSSTox" "CC1=CC=C(CCOC(=O)C2C=NC=CC=2)C=C1" "?" "InChI=1S/C15H15NO2/c1-12-4-6-13(7-5-12)8-10-18-15(17)14-3-2-9-16-11-14/h2-7,9,11H,8,10H2,1H3" "VBKBPKQFPBNSKY-UHFFFAOYSA-N" FALSE TRUE 3501 3 5 "21187-98-4" "DTXSID9023095" "Gliclazide" "EPA_DSSTox" "CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1" "?" "InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)" "BOVGTQGAOIONJV-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "2121-12-2" "DTXSID50175439" "Ungeremine" "EPA_DSSTox" "OC1C=C2CC[N+]3=CC4=CC5OCOC=5C=C4C(C=1)=C32" "?" "InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1" "DFQOXFIPAAMFAU-UHFFFAOYSA-O" FALSE FALSE 90 2 3 "21216-78-4" "DTXSID8048781" "Anacolin" "EPA_DSSTox" "C[N+]1(CC2COC(O2)(C2C=CC=CC=2)C2C=CC=CC=2)CCCCC1" "[I-]" "InChI=1S/C22H28NO2/c1-23(15-9-4-10-16-23)17-21-18-24-22(25-21,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,21H,4,9-10,15-18H2,1H3/q+1" "QZAHRIYYSZDPIS-UHFFFAOYSA-N" FALSE FALSE 1820 3 4 "2122-70-5" "DTXSID3034583" "Ethyl 1-naphthaleneacetate" "EPA_DSSTox" "CCOC(=O)CC1=CC=CC2=CC=CC=C21" "?" "InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3" "XIDPSKQLXKCVQN-UHFFFAOYSA-N" FALSE TRUE 3580 3 5 "2122-77-2" "DTXSID70175451" "Fenteracol [ISO]" "EPA_DSSTox" "OCCOC1C=C(Cl)C(Cl)=CC=1Cl" "?" "InChI=1S/C8H7Cl3O2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4,12H,1-2H2" "ATKFMEGWDYLXBP-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "2123-24-2" "DTXSID50890554" "Sodium caprolactamate" "EPA_DSSTox" "O=C1CCCCCN1" "[Na+]" "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)" "JBKVHLHDHHXQEQ-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "21256-18-8" "DTXSID1045118" "Oxaprozin" "EPA_DSSTox" "OC(=O)CCC1=NC(=C(O1)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)" "OFPXSFXSNFPTHF-UHFFFAOYSA-N" FALSE TRUE 4470 3 5 "21259-20-1" "DTXSID6021298" "T-2 toxin" "EPA_DSSTox" "CC12C(OC(C)=O)C(O)C(OC3C=C(C)C(CC13COC(C)=O)OC(=O)CC(C)C)C12CO1" "?" "InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3" "BXFOFFBJRFZBQZ-UHFFFAOYSA-N" TRUE FALSE 2.7 1 1 "2126-84-3" NA NA "Public_CrossChecked" "CC(NN)C1C=CC=CC=1" "C(=O)(C(=O)O)O" "InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3" "HHRZAEJMHSGZNP-UHFFFAOYSA-N" FALSE FALSE 458 2 4 "21267-72-1" "DTXSID7042350" "Prynachlor" "EPA_DSSTox" "CC(C#C)N(C(=O)CCl)C1C=CC=CC=1" "?" "InChI=1S/C12H12ClNO/c1-3-10(2)14(12(15)9-13)11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3" "DGPBHERUGBOSFZ-UHFFFAOYSA-N" FALSE FALSE 1170 3 4 "21269-98-7" NA NA "Public_CrossChecked" "CCCCOC(CBr)C1C=CC=CC=1" "?" "InChI=1S/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3" "NNVKBBAQDRJHTJ-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21269-99-8" NA NA "Public_CrossChecked" "CC(CC)OC(CBr)C1C=CC=CC=1" "?" "InChI=1S/C12H17BrO/c1-3-10(2)14-12(9-13)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3" "GSTYZNBELHTTJX-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "2127-01-7" "DTXSID4057683" "Chlorexolone" "EPA_DSSTox" "NS(=O)(=O)C1=CC2=C(CN(C3CCCCC3)C2=O)C=C1Cl" "?" "InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)" "VPMWFZKOWULPGT-UHFFFAOYSA-N" FALSE TRUE 6000 4 5 "21270-00-8" NA NA "Public_CrossChecked" "CCCCC(COC(CBr)C1C=CC=CC=1)CC" "?" "InChI=1S/C16H25BrO/c1-3-5-9-14(4-2)13-18-16(12-17)15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3" "MJFXWVHYGDHZQJ-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-02-0" NA NA "Public_CrossChecked" "CCCCC(COC(CBr)C1C=CC=C(Cl)C=1)CC" "?" "InChI=1S/C16H24BrClO/c1-3-5-7-13(4-2)12-19-16(11-17)14-8-6-9-15(18)10-14/h6,8-10,13,16H,3-5,7,11-12H2,1-2H3" "PGANQLHZZXCHNV-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-03-1" NA NA "Public_CrossChecked" "CCCCC(COC(CBr)C1=CC(Cl)=C(Cl)C=C1)CC" "?" "InChI=1S/C16H23BrCl2O/c1-3-5-6-12(4-2)11-20-16(10-17)13-7-8-14(18)15(19)9-13/h7-9,12,16H,3-6,10-11H2,1-2H3" "CKKAOYZJQSSGDR-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-04-2" NA NA "Public_CrossChecked" "CC(C)C1=CC=C(C=C1)C(CBr)OCCCCC" "?" "InChI=1S/C16H25BrO/c1-4-5-6-11-18-16(12-17)15-9-7-14(8-10-15)13(2)3/h7-10,13,16H,4-6,11-12H2,1-3H3" "KZITVTXPXQHLJX-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-06-4" NA NA "Public_CrossChecked" "CCCCCCCCOC(CBr)C1C=CC(=CC=1)C(C)(C)C" "?" "InChI=1S/C20H33BrO/c1-5-6-7-8-9-10-15-22-19(16-21)17-11-13-18(14-12-17)20(2,3)4/h11-14,19H,5-10,15-16H2,1-4H3" "BRTMPQQLYHLSIL-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-07-5" NA NA "Public_CrossChecked" "CCCCC(COC(CBr)C1=CC=C(CCCCCC)C=C1)CC" "?" "InChI=1S/C22H37BrO/c1-4-7-9-10-12-20-13-15-21(16-14-20)22(17-23)24-18-19(6-3)11-8-5-2/h13-16,19,22H,4-12,17-18H2,1-3H3" "JKAKCOCHORQLRD-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-08-6" NA NA "Public_CrossChecked" "CCCCOC(CBr)C1=CC=C(CCCCCCCC)C=C1" "?" "InChI=1S/C20H33BrO/c1-3-5-7-8-9-10-11-18-12-14-19(15-13-18)20(17-21)22-16-6-4-2/h12-15,20H,3-11,16-17H2,1-2H3" "YYRCXESEJNIQEI-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-10-0" NA NA "Public_CrossChecked" "CCCCCOC(CBr)C1C=CC(=CC=1)C1CCCC1" "?" "InChI=1S/C18H27BrO/c1-2-3-6-13-20-18(14-19)17-11-9-16(10-12-17)15-7-4-5-8-15/h9-12,15,18H,2-8,13-14H2,1H3" "NSRBWYLAMGREAT-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-11-1" NA NA "Public_CrossChecked" "CCCCCCCCOC(CBr)C1C=CC(=CC=1)C1CCCC1" "?" "InChI=1S/C21H33BrO/c1-2-3-4-5-6-9-16-23-21(17-22)20-14-12-19(13-15-20)18-10-7-8-11-18/h12-15,18,21H,2-11,16-17H2,1H3" "XMQUNVBBVDFHCX-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-12-2" NA NA "Public_CrossChecked" "CCCCC(COC(CBr)C1C=CC(=CC=1)C1CCCC1)CC" "?" "InChI=1S/C21H33BrO/c1-3-5-8-17(4-2)16-23-21(15-22)20-13-11-19(12-14-20)18-9-6-7-10-18/h11-14,17-18,21H,3-10,15-16H2,1-2H3" "BHVWTVKOTBMWHO-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-14-4" NA NA "Public_CrossChecked" "CCCCCCOC(CBr)C1C=CC(=CC=1)C1CCCCC1" "?" "InChI=1S/C20H31BrO/c1-2-3-4-8-15-22-20(16-21)19-13-11-18(12-14-19)17-9-6-5-7-10-17/h11-14,17,20H,2-10,15-16H2,1H3" "GIGMFWUAGKVVPT-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-15-5" NA NA "Public_CrossChecked" "CCCCCCCCOC(CBr)C1C=CC(=CC=1)C1CCCCC1" "?" "InChI=1S/C22H35BrO/c1-2-3-4-5-6-10-17-24-22(18-23)21-15-13-20(14-16-21)19-11-8-7-9-12-19/h13-16,19,22H,2-12,17-18H2,1H3" "AGOPOGYONHCVPM-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-16-6" NA NA "Public_CrossChecked" "CCCCC(COC(CBr)C1C=CC(=CC=1)C1CCCCC1)CC" "?" "InChI=1S/C22H35BrO/c1-3-5-9-18(4-2)17-24-22(16-23)21-14-12-20(13-15-21)19-10-7-6-8-11-19/h12-15,18-19,22H,3-11,16-17H2,1-2H3" "CMWAPSONCIOZMU-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-19-9" NA NA "Public_CrossChecked" "CCC(COC(C[N+]1C=CC=CC=1)C1C=CC=CC=1)CCCC" "[Br-]" "InChI=1S/C21H30NO/c1-3-5-12-19(4-2)18-23-21(20-13-8-6-9-14-20)17-22-15-10-7-11-16-22/h6-11,13-16,19,21H,3-5,12,17-18H2,1-2H3/q+1" "IDCKQYUMKVTFBL-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-20-2" NA NA "Public_CrossChecked" "CC(CC)OC(C[N+]1C=CC=CC=1)C1C=CC(Cl)=CC=1" "[Br-]" "InChI=1S/C17H21ClNO/c1-3-14(2)20-17(13-19-11-5-4-6-12-19)15-7-9-16(18)10-8-15/h4-12,14,17H,3,13H2,1-2H3/q+1" "OEECGRKEUOSKGG-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-21-3" NA NA "Public_CrossChecked" "CC(CC)OC(C[N+]1C=CC=CC=1)C1C=CC=C(Cl)C=1" "[Br-]" "InChI=1S/C17H21ClNO/c1-3-14(2)20-17(13-19-10-5-4-6-11-19)15-8-7-9-16(18)12-15/h4-12,14,17H,3,13H2,1-2H3/q+1" "JIJRPCQJJABYHB-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-25-7" NA NA "Public_CrossChecked" "CC(C)C1=CC=C(C=C1)C(C[N+]1C=CC=CC=1)OCCCCCCCCCCCC" "[Br-]" "InChI=1S/C28H44NO/c1-4-5-6-7-8-9-10-11-12-16-23-30-28(24-29-21-14-13-15-22-29)27-19-17-26(18-20-27)25(2)3/h13-15,17-22,25,28H,4-12,16,23-24H2,1-3H3/q+1" "QMBFRZKOIOBFEQ-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21270-33-7" NA NA "Public_CrossChecked" "CCCCCCOC(C[N+]1C=CC=CC=1)C1C=CC(=CC=1)C1CCCCC1" "[Br-]" "InChI=1S/C25H36NO/c1-2-3-4-11-20-27-25(21-26-18-9-6-10-19-26)24-16-14-23(15-17-24)22-12-7-5-8-13-22/h6,9-10,14-19,22,25H,2-5,7-8,11-13,20-21H2,1H3/q+1" "OIWACJLDIGKAOC-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21280-29-5" "DTXSID60864983" "3,8a-Ethano-8aH-1-benzopyran-2(3H)-one, hexahydro-3,5,5-trimethyl-" "EPA_DSSTox" "CC1(C)CCCC23CCC(C)(CC12)C(=O)O3" "?" "InChI=1S/C14H22O2/c1-12(2)5-4-6-14-8-7-13(3,9-10(12)14)11(15)16-14/h10H,4-9H2,1-3H3" "TUVXRDNMAFEUBI-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "21282-97-3" "DTXSID7041388" "2-[Methacryloyloxy]ethyl acetoacetate" "EPA_DSSTox" "CC(=O)CC(=O)OCCOC(=O)C(C)=C" "?" "InChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3" "IBDVWXAVKPRHCU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21312-10-7" "DTXSID8049044" "N-Acetyl sulfamethoxazole" "EPA_DSSTox" "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1C=C(C)ON=1" "?" "InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)" "GXPIUNZCALHVBA-UHFFFAOYSA-N" FALSE TRUE 8400 4 5 "21327-31-1" NA NA "Public_CrossChecked" "Cc1cc(cc(=O)[n]1CCC)OP(=S)(OCC)OCC" "?" "InChI=1S/C13H22NO4PS/c1-5-8-14-11(4)9-12(10-13(14)15)18-19(20,16-6-2)17-7-3/h9-10H,5-8H2,1-4H3" "HKRGNMRSLBMGGM-UHFFFAOYSA-N" TRUE FALSE 9.75 1 2 "21335-43-3" "DTXSID20175603" "Methanesulfonamide, 1-chloro-" "EPA_DSSTox" "NS(=O)(=O)CCl" "?" "InChI=1S/CH4ClNO2S/c2-1-6(3,4)5/h1H2,(H2,3,4,5)" "AVXHCUKQISJQBN-UHFFFAOYSA-N" FALSE TRUE 6050 4 5 "21342-85-8" NA NA "Public_CrossChecked" "CC1C(CC(Cl)C#N)=CC=CC=1Cl" "?" "InChI=1S/C10H9Cl2N/c1-7-8(5-9(11)6-13)3-2-4-10(7)12/h2-4,9H,5H2,1H3" "YYJUXSGXHHPBTK-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "213464-77-8" "DTXSID4034788" "Orthosulfamuron" "EPA_DSSTox" "COC1=CC(=NC(NC(=O)NS(=O)(=O)NC2C=CC=CC=2C(=O)N(C)C)=N1)OC" "?" "InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24)" "UCDPMNSCCRBWIC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21351-39-3" "DTXSID4027816" "Urea, sulfate (1:1)" "EPA_DSSTox" "OS(O)(=O)=O" "C(=O)(N)N" "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" "QAOWNCQODCNURD-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "2136-79-0" "DTXSID3039400" "Chlorthal" "EPA_DSSTox" "OC(=O)C1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C(O)=O" "?" "InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h(H,13,14)(H,15,16)" "KZCBXHSWMMIEQU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "21395-07-3" NA NA "Public_CrossChecked" "CC(CC)OC(CBr)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C12H16BrClO/c1-3-9(2)15-12(8-13)10-4-6-11(14)7-5-10/h4-7,9,12H,3,8H2,1-2H3" "UTCJQORVQSCRJO-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "21409-78-9" "DTXSID8073427" "Phosphorothioic acid, O-(1,2-dihydro-1,6-dimethyl-2-oxo-4-pyridinyl) O,O-diethyl ester" "EPA_DSSTox" "CC1=CC(=CC(=O)N1C)OP(=S)(OCC)OCC" "?" "InChI=1S/C11H18NO4PS/c1-5-14-17(18,15-6-2)16-10-7-9(3)12(4)11(13)8-10/h7-8H,5-6H2,1-4H3" "ORTBUFDZRIXVTA-UHFFFAOYSA-N" TRUE FALSE 5.97 1 2 "2141-62-0" "DTXSID0051861" "3-Ethoxypropiononitrile" "EPA_DSSTox" "CCOCCC#N" "?" "InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3" "DCWQZPJHHVLHSV-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "21410-51-5" NA NA "Public_CrossChecked" "COP(=S)(OC1=CC(Cl)=C(C=C1)S(=O)(=O)N(CC)CC)OC" "?" "InChI=1S/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3" "BASLHEYUURTCNQ-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "21413-28-5" "DTXSID80175684" "PC-796" "EPA_DSSTox" "O=S(=O)(C1C=CC=CC=1)N1C(=O)NC(=O)C1(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C21H16N2O4S/c24-19-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)23(20(25)22-19)28(26,27)18-14-8-3-9-15-18/h1-15H,(H,22,24,25)" "WMIAQXWVZFAYQL-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "21436-96-4" "DTXSID2021448" "2,4-Dimethylaniline hydrochloride" "EPA_DSSTox" "CC1=CC(C)=C(N)C=C1" "Cl" "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" "CZZZABOKJQXEBO-UHFFFAOYSA-N" FALSE FALSE 1259 3 4 "21436-97-5" "DTXSID4021399" "2,4,5-Trimethylaniline hydrochloride" "EPA_DSSTox" "CC1C=C(C)C(C)=CC=1N" "Cl" "InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3" "BMIPMKQAAJKBKP-UHFFFAOYSA-N" FALSE FALSE 1585 3 4 "2144-53-8" "DTXSID3047558" "Tridecafluorohexylethyl methacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "?" "InChI=1S/C12H9F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1,3-4H2,2H3" "CDXFIRXEAJABAZ-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "21452-18-6" "DTXSID50175732" "Metsulfovax [ISO]" "EPA_DSSTox" "CC1=NC(C)=C(S1)C(=O)NC1C=CC=CC=1" "?" "InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15)" "UDSJPFPDKCMYBD-UHFFFAOYSA-N" FALSE TRUE 3929 3 5 "2146-71-6" "DTXSID7074953" "Dodecanoic acid, ethenyl ester" "EPA_DSSTox" "CCCCCCCCCCCC(=O)OC=C" "?" "InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3" "GLVVKKSPKXTQRB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "21462-39-5" "DTXSID4045428" "Clindamycin hydrochloride" "EPA_DSSTox" "CC(Cl)C(NC(=O)C1CC(CCC)CN1C)C1OC(SC)C(O)C(O)C1O" "Cl" "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)" "KDLRVYVGXIQJDK-UHFFFAOYSA-N" FALSE TRUE 2193 3 5 "21466-07-9" "DTXSID40175746" "Bromofenofos" "EPA_DSSTox" "OC1C(Br)=CC(Br)=CC=1C1=CC(Br)=CC(Br)=C1OP(O)(O)=O" "?" "InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)" "MMYHZEDBTMXYAF-UHFFFAOYSA-N" FALSE FALSE 142 2 3 "21491-20-3" NA NA "Public_CrossChecked" "C1OC(OCC1(C1C=CC=CC=1)C1C=CC=CC=1)(C1CCCCN1)C1C=CC=CC=1" "?" "InChI=1S/C27H29NO2/c1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)20-29-27(30-21-26,24-16-8-3-9-17-24)25-18-10-11-19-28-25/h1-9,12-17,25,28H,10-11,18-21H2" "MLGCFPJCQZKRCK-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "21492-45-5" NA NA "Public_CrossChecked" "COC1C=CC=CC=1OC1CN(CC1)CCCC(=O)C1=CC=C(F)C=C1" "Cl" "InChI=1S/C21H24FNO3/c1-25-20-6-2-3-7-21(20)26-18-12-14-23(15-18)13-4-5-19(24)16-8-10-17(22)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3" "DBSZFOMWGPKWPJ-UHFFFAOYSA-N" FALSE FALSE 241 2 3 "2152-44-5" "DTXSID7022673" "Betamethasone valerate" "EPA_DSSTox" "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)CCCC)C(=O)CO" "?" "InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3" "SNHRLVCMMWUAJD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "21531-91-9" NA NA "Public_CrossChecked" "CCCC(O)CCO" "?" "InChI=1S/C6H14O2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3" "AVIYEYCFMVPYST-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21535-47-7" NA NA "Public_CrossChecked" "CN1CCN2C(C1)C1C=CC=CC=1CC1C=CC=CC2=1" "Cl" "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3" "UEQUQVLFIPOEMF-UHFFFAOYSA-N" FALSE FALSE 780 3 4 "21540-35-2" "DTXSID7042140" "Methiuron" "EPA_DSSTox" "CC1C=C(C=CC=1)NC(=S)N(C)C" "?" "InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)" "MMCJEAKINANSOL-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "21548-32-3" "DTXSID4041993" "Fosthietan" "EPA_DSSTox" "CCOP(=O)(N=C1SCS1)OCC" "?" "InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3" "RHJOIOVESMTJEK-UHFFFAOYSA-N" TRUE FALSE 4.7 1 1 "21550-30-1" "DTXSID40175887" "Pirifibrate hydrochloride" "EPA_DSSTox" "CC(C)(OC1C=CC(Cl)=CC=1)C(=O)OCC1C=CC=C(CO)N=1" "Cl" "InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3" "YJBIJSVYPHRVCI-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "21554-20-1" NA NA "Public_CrossChecked" "CC1=CC(C=C(C)C1=O)N=NC1C=CC(N)=CC=1" "?" "InChI=1S/C14H15N3O/c1-9-7-13(8-10(2)14(9)18)17-16-12-5-3-11(15)4-6-12/h3-8,13H,15H2,1-2H3" "RGYWKHVHXWESGZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2156-56-1" "DTXSID8037207" "Sodium dichloroacetate" "EPA_DSSTox" "OC(=O)C(Cl)Cl" "[Na+]" "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)" "JXTHNDFMNIQAHM-UHFFFAOYSA-N" FALSE TRUE 5281 4 5 "2156-96-9" "DTXSID9044873" "Decyl prop-2-enoate" "EPA_DSSTox" "CCCCCCCCCCOC(=O)C=C" "?" "InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h4H,2-3,5-12H2,1H3" "FWLDHHJLVGRRHD-UHFFFAOYSA-N" FALSE TRUE 6460 4 5 "21564-17-0" "DTXSID6032647" "2-(Thiocyanomethylthio)benzothiazole" "EPA_DSSTox" "N#CSCSC1=NC2C=CC=CC=2S1" "?" "InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2" "TUBQDCKAWGHZPF-UHFFFAOYSA-N" FALSE FALSE 679 3 4 "21564-60-3" NA NA "Public_CrossChecked" "CC(O)CNC(C)(C)CC1C=CC(Cl)=CC=1" "?" "InChI=1S/C13H20ClNO/c1-10(16)9-15-13(2,3)8-11-4-6-12(14)7-5-11/h4-7,10,15-16H,8-9H2,1-3H3" "DUJCNGWLFREXBE-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "21564-62-5" NA NA "Public_CrossChecked" "CC(O)CNC(C)(C)CC1C=CC=CC=1" "?" "InChI=1S/C13H21NO/c1-11(15)10-14-13(2,3)9-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3" "QHESLVVDHLELBB-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "2157-19-9" "DTXSID70862854" "Bicyclo[2.2.1]hept-5-ene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-" "EPA_DSSTox" "OCC1C(CO)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl" "?" "InChI=1S/C9H8Cl6O2/c10-5-6(11)8(13)4(2-17)3(1-16)7(5,12)9(8,14)15/h3-4,16-17H,1-2H2" "GTSJHTSVFKEASK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21580-07-4" "DTXSID20175941" "Methoxyphenyl piperazinyl" "EPA_DSSTox" "COC1C=CC=CC=1N1CCN(CCC(=O)C2=CC=C(C=C2)N2CCOCC2)CC1" "Cl.Cl" "InChI=1S/C24H31N3O3/c1-29-24-5-3-2-4-22(24)27-14-12-25(13-15-27)11-10-23(28)20-6-8-21(9-7-20)26-16-18-30-19-17-26/h2-9H,10-19H2,1H3" "DNLVXKJWDZQSKC-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "21590-92-1" "DTXSID4048800" "Etomidoline" "EPA_DSSTox" "CCN1C(NC2C=CC(=CC=2)OCCN2CCCCC2)C2C=CC=CC=2C1=O" "?" "InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3" "ITIONVBQFUNVJV-UHFFFAOYSA-N" FALSE FALSE 695 3 4 "21593-23-7" "DTXSID9022784" "Cephapirin" "EPA_DSSTox" "CC(=O)OCC1CSC2C(NC(=O)CSC3C=CN=CC=3)C(=O)N2C=1C(O)=O" "?" "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)" "UQLLWWBDSUHNEB-UHFFFAOYSA-N" FALSE TRUE 16356 4 5 "2160-93-2" "DTXSID8029230" "2,2'-(tert-Butylimino)diethanol" "EPA_DSSTox" "CC(C)(C)N(CCO)CCO" "?" "InChI=1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3" "XHJGXOOOMKCJPP-UHFFFAOYSA-N" FALSE TRUE 2717 3 5 "21600-43-1" NA NA "Public_CrossChecked" "CCN(CC)N=NC1=CN=CC=C1" "?" "InChI=1S/C9H14N4/c1-3-13(4-2)12-11-9-6-5-7-10-8-9/h5-8H,3-4H2,1-2H3" "MCAIXMIIMYVJOQ-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "21608-06-0" "DTXSID3066716" ".beta.-Alanine, N-ethyl-N-phenyl-, methyl ester" "EPA_DSSTox" "CCN(CCC(=O)OC)C1C=CC=CC=1" "?" "InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3" "AGKYCLGMYBHGSV-UHFFFAOYSA-N" FALSE TRUE 2450 3 5 "21609-90-5" "DTXSID3040279" "Leptophos" "EPA_DSSTox" "COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1C=CC=CC=1" "?" "InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3" "CVRALZAYCYJELZ-UHFFFAOYSA-N" TRUE FALSE 19 1 2 "2162-73-4" "DTXSID40176011" "2,4,6-Triisopropyl-m-phenylene diisocyanate" "EPA_DSSTox" "CC(C)C1=CC(C(C)C)=C(N=C=O)C(C(C)C)=C1N=C=O" "?" "InChI=1S/C17H22N2O2/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20/h7,10-12H,1-6H3" "AZAKSPACDDRBQB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2163-00-0" "DTXSID9044409" "1,6-Dichlorohexane" "EPA_DSSTox" "ClCCCCCCCl" "?" "InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2" "OVISMSJCKCDOPU-UHFFFAOYSA-N" FALSE TRUE 2675 3 5 "2163-42-0" "DTXSID3029231" "2-Methylpropane-1,3-diol" "EPA_DSSTox" "CC(CO)CO" "?" "InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3" "QWGRWMMWNDWRQN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2164-08-1" "DTXSID9042093" "Lenacil" "EPA_DSSTox" "O=C1C2CCCC=2NC(=O)N1C1CCCCC1" "?" "InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)" "ZTMKADLOSYKWCA-UHFFFAOYSA-N" FALSE TRUE 11000 4 5 "2164-09-2" "DTXSID2020424" "Chloranocryl" "EPA_DSSTox" "CC(=C)C(=O)NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)" "VCBRBUKGTWLJOB-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "2164-17-2" "DTXSID8020628" "Fluometuron" "EPA_DSSTox" "CN(C)C(=O)NC1C=C(C=CC=1)C(F)(F)F" "?" "InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)" "RZILCCPWPBTYDO-UHFFFAOYSA-N" FALSE FALSE 1450 3 4 "21673-83-6" NA NA "Public_CrossChecked" "CC1N=C(N)SC=1C(=O)N(C(C)C)C(C)C" "?" "InChI=1S/C11H19N3OS/c1-6(2)14(7(3)4)10(15)9-8(5)13-11(12)16-9/h6-7H,1-5H3,(H2,12,13)" "JJWVXDOQOBNZSU-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "21673-86-9" "DTXSID60176058" "5-Thiazolecarboxamide, 2-amino-N-(2,6-diethylphenyl)-4-methyl-" "EPA_DSSTox" "CC1N=C(N)SC=1C(=O)NC1C(CC)=CC=CC=1CC" "?" "InChI=1S/C15H19N3OS/c1-4-10-7-6-8-11(5-2)12(10)18-14(19)13-9(3)17-15(16)20-13/h6-8H,4-5H2,1-3H3,(H2,16,17)(H,18,19)" "SFJYLCPNDMGUJU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "21677-26-9" NA NA "Public_CrossChecked" "CC(=O)NC1=CC(=CC=C1)N=NC1C=CC(=CC=1)N(C)C" "?" "InChI=1S/C16H18N4O/c1-12(21)17-14-5-4-6-15(11-14)19-18-13-7-9-16(10-8-13)20(2)3/h4-11H,1-3H3,(H,17,21)" "JUKUYSKUPSEYKO-UHFFFAOYSA-N" FALSE TRUE 5910 4 5 "2169-64-4" "DTXSID1022635" "6-Azaribine" "EPA_DSSTox" "CC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC1N1N=CC(=O)NC1=O" "?" "InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)" "QQOBRRFOVWGIMD-UHFFFAOYSA-N" FALSE TRUE 12000 4 5 "2169-75-7" "DTXSID4045557" "Deptropine citrate" "EPA_DSSTox" "CN1C2CC(CC1CC2)OC1C2C=CC=CC=2CCC2C=CC=CC=21" "OC(=O)CC(O)(CC(O)=O)C(O)=O" "InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3" "ZWPODSUQWXAZNC-UHFFFAOYSA-N" FALSE FALSE 445 2 4 "21697-42-7" "DTXSID50176082" "5-Thiazolecarboxamide, 2-amino-4-methyl-N-(2,4,6-trimethylphenyl)-" "EPA_DSSTox" "CC1C=C(C)C=C(C)C=1NC(=O)C1SC(N)=NC=1C" "?" "InChI=1S/C14H17N3OS/c1-7-5-8(2)11(9(3)6-7)17-13(18)12-10(4)16-14(15)19-12/h5-6H,1-4H3,(H2,15,16)(H,17,18)" "NJHVQEJXKUFUMU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "21700-31-2" "DTXSID60541282" "1,1,1,2,3-Pentachloropropane" "EPA_DSSTox" "ClCC(Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C3H3Cl5/c4-1-2(5)3(6,7)8/h2H,1H2" "ZXPCCXXSNUIVNK-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "21709-44-4" "DTXSID00176097" "Carbamic acid, dimethyl-, O-(1,3-dithiolan-2-yl)phenyl ester" "EPA_DSSTox" "CN(C)C(=O)OC1C=CC=CC=1C1SCCS1" "?" "InChI=1S/C12H15NO2S2/c1-13(2)12(14)15-10-6-4-3-5-9(10)11-16-7-8-17-11/h3-6,11H,7-8H2,1-2H3" "GZVHRGJOULANNQ-UHFFFAOYSA-N" TRUE FALSE 16 1 2 "21715-46-8" NA NA "Public_CrossChecked" "CCNC1=NC2C=CC(Cl)=CC=2C(C)(O1)C1C=CC=CC=1" "?" "InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)" "IBYCYJFUEJQSMK-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "21721-92-6" "DTXSID2048826" "Nitrefazole" "EPA_DSSTox" "CC1=NC(=CN1C1C=CC(=CC=1)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3" "NMTBSNPBIGRZBL-UHFFFAOYSA-N" FALSE TRUE 4813 3 5 "21722-83-8" "DTXSID3047188" "2-Cyclohexylethyl acetate" "EPA_DSSTox" "CC(=O)OCCC1CCCCC1" "?" "InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3" "NOTFZGFABLVTIG-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "21725-46-2" "DTXSID1023990" "Cyanazine" "EPA_DSSTox" "CCNC1N=C(NC(C)(C)C#N)N=C(Cl)N=1" "?" "InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)" "MZZBPDKVEFVLFF-UHFFFAOYSA-N" FALSE FALSE 149 2 3 "21725-69-9" "DTXSID80176116" "1,2-Benzisoxazol-3-ol (8CI)" "EPA_DSSTox" "O=C1NOC2C=CC=CC=21" "?" "InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)" "QLDQYRDCPNBPII-UHFFFAOYSA-N" FALSE TRUE 2650 3 5 "2173-56-0" "DTXSID8042218" "Pentyl valerate" "EPA_DSSTox" "CCCCCOC(=O)CCCC" "?" "InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3" "FGPPDYNPZTUNIU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21736-83-4" "DTXSID9045429" "Spectinomycin dihydrochloride" "EPA_DSSTox" "CC1CC(=O)C2(O)OC3C(OC2O1)C(O)C(NC)C(O)C3NC" "Cl.Cl" "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3" "UNFWWIHTNXNPBV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21738-42-1" "DTXSID3023398" "Oxamniquine" "EPA_DSSTox" "CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O" "?" "InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3" "XCGYUJZMCCFSRP-UHFFFAOYSA-N" TRUE FALSE 30 1 2 "21757-82-4" NA NA "Public_CrossChecked" "CC(=O)OC(C1=CC(Cl)=C(Cl)C=C1)C(Cl)(Cl)Cl" "?" "InChI=1S/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3" "FSGNOVKGEXRRHD-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "2176-62-7" "DTXSID2022179" "Pentachloropyridine" "EPA_DSSTox" "ClC1=NC(Cl)=C(Cl)C(Cl)=C1Cl" "?" "InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8" "DNDPLEAVNVOOQZ-UHFFFAOYSA-N" FALSE FALSE 435 2 4 "21787-80-4" "DTXSID80176196" "Demethylchlordimeform" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1N/C=N/C" "?" "InChI=1S/C9H11ClN2/c1-7-5-8(10)3-4-9(7)12-6-11-2/h3-6H,1-2H3,(H,11,12)" "MZCHBOYMVBQHQC-UHFFFAOYSA-N" FALSE FALSE 264 2 3 "21787-81-5" "DTXSID2073431" "Formamide, N-(4-chloro-2-methylphenyl)-" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1NC=O" "?" "InChI=1S/C8H8ClNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-5H,1H3,(H,10,11)" "JOGQXVYBVVOYGI-UHFFFAOYSA-N" FALSE FALSE 564 3 4 "2179-25-1" "DTXSID3042138" "Methiocarb sulfone" "EPA_DSSTox" "CC1C=C(C=C(C)C=1S(C)(=O)=O)OC(=O)NC" "?" "InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)" "RJBJMKAMQIOAML-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2179-57-9" "DTXSID9035206" "Diallyl disulfide" "EPA_DSSTox" "C=CCSSCC=C" "?" "InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2" "PFRGXCVKLLPLIP-UHFFFAOYSA-N" FALSE FALSE 260 2 3 "2181-04-6" "DTXSID2045602" "Canrenoate potassium" "EPA_DSSTox" "CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(O)=O" "[K+]" "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)" "PBKZPPIHUVSDNM-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "21820-82-6" NA NA "Public_CrossChecked" "CN1CC(CCN2CC=C(CC2)C2C=CC=CC=2)OC1=O" "?" "InChI=1S/C17H22N2O2/c1-18-13-16(21-17(18)20)9-12-19-10-7-15(8-11-19)14-5-3-2-4-6-14/h2-7,16H,8-13H2,1H3" "YUORBURTMIUPMW-UHFFFAOYSA-N" FALSE FALSE 340 2 4 "21829-25-4" "DTXSID2025715" "Nifedipine" "EPA_DSSTox" "CC1NC(C)=C(C(C=1C(=O)OC)C1=CC=CC=C1[N+]([O-])=O)C(=O)OC" "?" "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" "HYIMSNHJOBLJNT-UHFFFAOYSA-N" FALSE FALSE 1022 3 4 "2185-86-6" "DTXSID90883804" "Methanaminium, N-[4-[[4-(dimethylamino)phenyl][4-(ethylamino)-1-naphthalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (1:1)" "EPA_DSSTox" "CCNC1=CC=C(C(C2C=CC(=CC=2)N(C)C)=C2C=CC(C=C2)=[N+](C)C)C2C=CC=CC=21" "[Cl-]" "InChI=1S/C29H31N3/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5/h7-20H,6H2,1-5H3/p+1" "ARNURRQQSTYLEY-UHFFFAOYSA-O" FALSE FALSE 960 3 4 "21850-44-2" "DTXSID3032129" "Tetrabromobisphenol A-bis(2,3-dibromopropyl ether)" "EPA_DSSTox" "CC(C)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1" "?" "InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3" "LXIZRZRTWSDLKK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "21862-63-5" "DTXSID50885182" "Cyclohexanol, 4-(1,1-dimethylethyl)-, trans-" "EPA_DSSTox" "CC(C)(C)C1CCC(O)CC1" "?" "InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3" "CCOQPGVQAWPUPE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "21894-02-0" "DTXSID2073433" "Benzenesulfonic acid, 4-hydroxy-3,5-dimethyl-" "EPA_DSSTox" "CC1C=C(C=C(C)C=1O)S(O)(=O)=O" "?" "InChI=1S/C8H10O4S/c1-5-3-7(13(10,11)12)4-6(2)8(5)9/h3-4,9H,1-2H3,(H,10,11,12)" "DAXOZXAQOUHXEH-UHFFFAOYSA-N" FALSE TRUE 2650 3 5 "21898-19-1" NA NA "Public_CrossChecked" "CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1" "Cl" "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3" "STJMRWALKKWQGH-UHFFFAOYSA-N" FALSE FALSE 159 2 3 "2192-20-3" "DTXSID2040737" "Hydroxyzine dihydrochloride" "EPA_DSSTox" "OCCOCCN1CCN(CC1)C(C1C=CC=CC=1)C1C=CC(Cl)=CC=1" "Cl.Cl" "InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2" "ZQDWXGKKHFNSQK-UHFFFAOYSA-N" FALSE FALSE 950 3 4 "2192-21-4" "DTXSID60176336" "Etafenone hydrochloride" "EPA_DSSTox" "CCN(CCOC1C=CC=CC=1C(=O)CCC1C=CC=CC=1)CC" "Cl" "InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3" "OEGDFSLNGABBKJ-UHFFFAOYSA-N" FALSE FALSE 716 3 4 "21923-23-9" "DTXSID9041786" "Chlorthiophos I" "EPA_DSSTox" "CSC1C=C(Cl)C(=CC=1Cl)OP(=S)(OCC)OCC" "?" "InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3" "JAZJVWLGNLCNDD-UHFFFAOYSA-N" TRUE FALSE 9.1 1 2 "219715-34-1" "DTXSID20889132" "Pyridine, 2-methoxy-4-(trifluoromethyl)-" "EPA_DSSTox" "COC1=CC(=CC=N1)C(F)(F)F" "?" "InChI=1S/C7H6F3NO/c1-12-6-4-5(2-3-11-6)7(8,9)10/h2-4H,1H3" "BYGXVIBRFSQTPY-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "219715-41-0" NA NA "Public_CrossChecked" "COC1N=CC=C(C=1S(=O)(=O)Cl)C(F)(F)F" "?" "InChI=1S/C7H5ClF3NO3S/c1-15-6-5(16(8,13)14)4(2-3-12-6)7(9,10)11/h2-3H,1H3" "DMKFWTCEKLNOKK-UHFFFAOYSA-N" FALSE TRUE 3129 3 5 "2198-58-5" "DTXSID70883807" "1,4-Benzenediamine, N1,N1-diethyl-, hydrochloride (1:1)" "EPA_DSSTox" "CCN(CC)C1C=CC(N)=CC=1" "Cl" "InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3" "QNGVNLMMEQUVQK-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "2198-61-0" "DTXSID7062245" "Hexanoic acid, 3-methylbutyl ester" "EPA_DSSTox" "CCCCCC(=O)OCCC(C)C" "?" "InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3" "XVSZRAWFCDHCBP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "21981-33-9" "DTXSID20176397" "1,1,1,3,3-Pentachlorobutane" "EPA_DSSTox" "CC(Cl)(Cl)CC(Cl)(Cl)Cl" "?" "InChI=1S/C4H5Cl5/c1-3(5,6)2-4(7,8)9/h2H2,1H3" "FFBFEBDZFWMXBE-UHFFFAOYSA-N" FALSE FALSE NA 2 NA "2200-44-4" "DTXSID20176433" "Sulfisoxazole sodium" "EPA_DSSTox" "CC1=C(NS(=O)(=O)C2C=CC(N)=CC=2)ON=C1C" "[Na+]" "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3" "NHUHCSRWZMLRLA-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "22031-33-0" "DTXSID4027818" "Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]-" "EPA_DSSTox" "CC(=O)OCCN(CCC#N)C1C=CC=CC=1" "?" "InChI=1S/C13H16N2O2/c1-12(16)17-11-10-15(9-5-8-14)13-6-3-2-4-7-13/h2-4,6-7H,5,9-11H2,1H3" "RRGWFPOSTSQIQE-UHFFFAOYSA-N" FALSE TRUE 2070 3 5 "22036-77-7" NA NA "Public_CrossChecked" "OP(O)(=O)CN(CP(O)(O)=O)CCN(CP(O)(O)=O)CP(O)(O)=O" "?" "InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)" "NFDRPXJGHKJRLJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "22042-59-7" "DTXSID9058315" "Cartap hydrochloride" "EPA_DSSTox" "CN(C)C(CSC(N)=O)CSC(N)=O" "Cl" "InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)" "IRUJZVNXZWPBMU-UHFFFAOYSA-N" FALSE FALSE 340 2 4 "2205-73-4" "DTXSID50176527" "Tiomesterone" "EPA_DSSTox" "CC12CCC3C(C1CCC2(C)O)C(CC1=CC(=O)CC(SC(C)=O)C13C)SC(C)=O" "?" "InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3" "YUOZKOLALXNELS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "22052-04-6" "DTXSID00176532" "2-Thiotriazone" "EPA_DSSTox" "S=C1NCNCN1" "?" "InChI=1S/C3H7N3S/c7-3-5-1-4-2-6-3/h4H,1-2H2,(H2,5,6,7)" "HBEQQDRAYMGDPU-UHFFFAOYSA-N" TRUE FALSE 4.6 1 1 "22059-60-5" NA NA "Public_CrossChecked" "CC(C)N(CCC(C(N)=O)(C1C=CC=CN=1)C1C=CC=CC=1)C(C)C" "OP(=O)(O)O" "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)" "UVTNFZQICZKOEM-UHFFFAOYSA-N" FALSE FALSE 880 3 4 "2206-89-5" "DTXSID8024783" "2-Chloroethyl acrylate" "EPA_DSSTox" "C=CC(=O)OCCCl" "?" "InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2" "WHBAYNMEIXUTJV-UHFFFAOYSA-N" FALSE FALSE 180 2 3 "22071-15-4" "DTXSID6020771" "Ketoprofen" "EPA_DSSTox" "CC(C(O)=O)C1C=CC=C(C=1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" "DKYWVDODHFEZIM-UHFFFAOYSA-N" FALSE FALSE 62.4 2 3 "22082-34-4" NA NA "Public_CrossChecked" "COP(=O)(SCC)SCC" "?" "InChI=1S/C5H13O2PS2/c1-4-9-8(6,7-3)10-5-2/h4-5H2,1-3H3" "QSIMWFOYBFACSK-UHFFFAOYSA-N" FALSE FALSE 158 2 3 "22089-22-1" NA NA "Public_CrossChecked" "O=P1(OCCCN1CCCl)N(CCCl)CCCl" "?" "InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2" "UMKFEPPTGMDVMI-UHFFFAOYSA-N" FALSE FALSE 202 2 3 "220899-03-6" "DTXSID9058020" "Metrafenone" "EPA_DSSTox" "CC1C(Br)=CC=C(OC)C=1C(=O)C1=C(OC)C(OC)=C(C=C1C)OC" "?" "InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3" "AMSPWOYQQAWRRM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "22094-93-5" "DTXSID20865032" "Butanamide, 2,2'-[(2,2',5,5'-tetrachloro[1,1'-biphenyl]-4,4'-diyl)bis(2,1-diazenediyl)]bis[N-(2,4-dimethylphenyl)-3-oxo-" "EPA_DSSTox" "CC(=O)C(N=NC1C=C(Cl)C(=CC=1Cl)C1C=C(Cl)C(=CC=1Cl)N=NC(C(=O)NC1C=CC(C)=CC=1C)C(C)=O)C(=O)NC1C=CC(C)=CC=1C" "?" "InChI=1S/C36H32Cl4N6O4/c1-17-7-9-29(19(3)11-17)41-35(49)33(21(5)47)45-43-31-15-25(37)23(13-27(31)39)24-14-28(40)32(16-26(24)38)44-46-34(22(6)48)36(50)42-30-10-8-18(2)12-20(30)4/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)" "GPWXTTPSHZOIKO-UHFFFAOYSA-N" FALSE TRUE 2228 3 5 "2210-24-4" "DTXSID60278268" "N-Phenylacrylamide" "EPA_DSSTox" "C=CC(=O)NC1C=CC=CC=1" "?" "InChI=1S/C9H9NO/c1-2-9(11)10-8-6-4-3-5-7-8/h2-7H,1H2,(H,10,11)" "BPCNEKWROYSOLT-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "2210-25-5" "DTXSID0033754" "N-Isopropylacrylamide" "EPA_DSSTox" "CC(C)NC(=O)C=C" "?" "InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)" "QNILTEGFHQSKFF-UHFFFAOYSA-N" FALSE FALSE 375 2 4 "2210-63-1" "DTXSID4023331" "Mofebutazone" "EPA_DSSTox" "CCCCC1C(=O)NN(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)" "REOJLIXKJWXUGB-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "2210-79-9" "DTXSID8024862" "o-Cresyl glycidyl ether" "EPA_DSSTox" "CC1=CC=CC=C1OCC1CO1" "?" "InChI=1S/C10H12O2/c1-8-4-2-3-5-10(8)12-7-9-6-11-9/h2-5,9H,6-7H2,1H3" "KFUSXMDYOPXKKT-UHFFFAOYSA-N" FALSE TRUE 2800 3 5 "2211-66-7" "DTXSID6062254" "Cyclohexanamine, N-(phenylmethylene)-" "EPA_DSSTox" "C1CCCCC1N=CC1C=CC=CC=1" "?" "InChI=1S/C13H17N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,11,13H,2,5-6,9-10H2" "QKSQEJXIILKPDX-UHFFFAOYSA-N" FALSE TRUE 3080 3 5 "2212-67-1" "DTXSID6024206" "Molinate" "EPA_DSSTox" "CCSC(=O)N1CCCCCC1" "?" "InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3" "DEDOPGXGGQYYMW-UHFFFAOYSA-N" FALSE FALSE 369 2 4 "2212-81-9" "DTXSID50862872" "1,1'-[1,3-Phenylenebis(1-methylethylidene)]bis[2-(1,1-dimethylethyl) peroxide]" "EPA_DSSTox" "CC(C)(OOC(C)(C)C)C1C=C(C=CC=1)C(C)(C)OOC(C)(C)C" "?" "InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-12-11-13-16(14-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3" "UBRWPVTUQDJKCC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "22125-35-5" "DTXSID90176647" "Cyclopropane, 1,1-dichloro-2,2-bis(p-ethoxyphenyl)-" "EPA_DSSTox" "CCOC1C=CC(=CC=1)C1(CC1(Cl)Cl)C1C=CC(=CC=1)OCC" "?" "InChI=1S/C19H20Cl2O2/c1-3-22-16-9-5-14(6-10-16)18(13-19(18,20)21)15-7-11-17(12-8-15)23-4-2/h5-12H,3-4,13H2,1-2H3" "CFUHLQNLZGRFTB-UHFFFAOYSA-N" FALSE FALSE 755 3 4 "2213-63-0" "DTXSID1025013" "2,3-Dichloroquinoxaline" "EPA_DSSTox" "ClC1=NC2C=CC=CC=2N=C1Cl" "?" "InChI=1S/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H" "SPSSDDOTEZKOOV-UHFFFAOYSA-N" FALSE FALSE 195 2 3 "22131-79-9" "DTXSID4020038" "Alclofenac" "EPA_DSSTox" "C=CCOC1C=CC(CC(O)=O)=CC=1Cl" "?" "InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)" "ARHWPKZXBHOEEE-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "2216-45-7" "DTXSID5051866" "4-Methylbenzyl acetate" "EPA_DSSTox" "CC1C=CC(COC(C)=O)=CC=1" "?" "InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3" "WDCUPFMSLUIQBH-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "2216-51-5" "DTXSID1022180" "(1R,2S,5R)-(-)-Menthol" "EPA_DSSTox" "CC(C)C1CCC(C)CC1O" "?" "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3" "NOOLISFMXDJSKH-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "22174-70-5" NA NA "Public_CrossChecked" "CCCCC(COCOCC(CCCC)CC)CC" "?" "InChI=1S/C17H36O2/c1-5-9-11-16(7-3)13-18-15-19-14-17(8-4)12-10-6-2/h16-17H,5-15H2,1-4H3" "QPIWJVQXEMCELO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "22198-93-2" NA NA "Public_CrossChecked" "COC1C=C(C=C(OC)C=1OC)C=CC(=O)NC(C)(C)C#C" "?" "InChI=1S/C17H21NO4/c1-7-17(2,3)18-15(19)9-8-12-10-13(20-4)16(22-6)14(11-12)21-5/h1,8-11H,2-6H3,(H,18,19)" "APIXMWJMJACVBU-UHFFFAOYSA-N" FALSE FALSE 570 3 4 "22199-08-2" "DTXSID4048646" "Sulfadiazine silver" "EPA_DSSTox" "NC1C=CC(=CC=1)S(=O)(=O)NC1N=CC=CN=1" "[Ag+]" "InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)" "SEEPANYCNGTZFQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "22204-53-1" "DTXSID4040686" "Naproxen" "EPA_DSSTox" "COC1=CC2C=CC(=CC=2C=C1)C(C)C(O)=O" "?" "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)" "CMWTZPSULFXXJA-UHFFFAOYSA-N" FALSE FALSE 248 2 3 "22212-55-1" "DTXSID7040281" "Benzoylprop-ethyl" "EPA_DSSTox" "CCOC(=O)C(C)N(C1=CC(Cl)=C(Cl)C=C1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3" "SLCGUGMPSUYJAY-UHFFFAOYSA-N" FALSE FALSE 1550 3 4 "22212-93-7" NA NA "Public_CrossChecked" "CC1CSC(S1)C1C=CC=CC=1OC(=O)N(C)C" "?" "InChI=1S/C13H17NO2S2/c1-9-8-17-12(18-9)10-6-4-5-7-11(10)16-13(15)14(2)3/h4-7,9,12H,8H2,1-3H3" "SKUDHUFZLCESCE-UHFFFAOYSA-N" FALSE FALSE 140 2 3 "22232-71-9" "DTXSID1023237" "Mazindol" "EPA_DSSTox" "OC1(C2=CC=CC=C2C2=NCCN12)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2" "ZPXSCAKFGYXMGA-UHFFFAOYSA-N" TRUE FALSE 36.3 1 2 "22235-81-0" NA NA "Public_CrossChecked" "CC(C)N1C2CC(CC1CC2)OC(=O)C(CO)C1=CC=CC=C1" "?" "InChI=1S/C19H27NO3/c1-13(2)20-15-8-9-16(20)11-17(10-15)23-19(22)18(12-21)14-6-4-3-5-7-14/h3-7,13,15-18,21H,8-12H2,1-2H3" "VORSMCHHJRVORT-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2224-33-1" "DTXSID4062278" "2-Butanone, O,O',O''-(ethenylsilylidyne)trioxime" "EPA_DSSTox" "CC(CC)=NO[Si](C=C)(ON=C(C)CC)ON=C(C)CC" "?" "InChI=1S/C14H27N3O3Si/c1-8-12(5)15-18-21(11-4,19-16-13(6)9-2)20-17-14(7)10-3/h11H,4,8-10H2,1-3,5-7H3" "WXWYJCSIHQKADM-UHFFFAOYSA-N" FALSE TRUE 3519 3 5 "22243-91-0" NA NA "Public_CrossChecked" "COP(C)(=S)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C11H12NO3PS2/c1-15-16(2,17)18-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" "PDPLQAYBEGIJJF-UHFFFAOYSA-N" TRUE FALSE 6 1 2 "22248-79-9" "DTXSID1032648" "Z-Tetrachlorvinphos" "EPA_DSSTox" "COP(=O)(OC(=CCl)C1C=C(Cl)C(Cl)=CC=1Cl)OC" "?" "InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3" "UBCKGWBNUIFUST-UHFFFAOYSA-N" FALSE FALSE 480 2 4 "2226-96-2" "DTXSID4041280" "4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" "EPA_DSSTox" "CC1(C)CC(O)CC(C)(C)N1O" "?" "InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3" "CSGAUKGQUCHWDP-UHFFFAOYSA-N" FALSE FALSE 953 3 4 "2227-13-6" "DTXSID5020314" "Tetrasul" "EPA_DSSTox" "ClC1C=CC(=CC=1)SC1=CC(Cl)=C(Cl)C=C1Cl" "?" "InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H" "QUWSDLYBOVGOCW-UHFFFAOYSA-N" FALSE TRUE 3960 3 5 "2227-17-0" "DTXSID9032371" "Dienochlor" "EPA_DSSTox" "ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl" "?" "InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18" "LWLJUMBEZJHXHV-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "2229-55-2" "DTXSID50880551" "Di(2-ethyl-4-methylpentyl) phthalate" "EPA_DSSTox" "CC(C)CC(COC(=O)C1=CC=CC=C1C(=O)OCC(CC(C)C)CC)CC" "?" "InChI=1S/C24H38O4/c1-7-19(13-17(3)4)15-27-23(25)21-11-9-10-12-22(21)24(26)28-16-20(8-2)14-18(5)6/h9-12,17-20H,7-8,13-16H2,1-6H3" "OQTICVORXAJFST-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "22326-31-4" "DTXSID8045064" "5-Sulfobenzene-1,3-dicarboxylic acid" "EPA_DSSTox" "OS(=O)(=O)C1C=C(C=C(C=1)C(O)=O)C(O)=O" "?" "InChI=1S/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)" "CARJPEPCULYFFP-UHFFFAOYSA-N" FALSE TRUE 2600 3 5 "22343-07-3" "DTXSID80176878" "Hercules 14469" "EPA_DSSTox" "CC(C)C1C=C(C=CC=1)OC(=O)NCC(=O)CSP(=S)(OC)OC" "?" "InChI=1S/C15H22NO5PS2/c1-11(2)12-6-5-7-14(8-12)21-15(18)16-9-13(17)10-24-22(23,19-3)20-4/h5-8,11H,9-10H2,1-4H3,(H,16,18)" "NEZZLYHNLCQXDS-UHFFFAOYSA-N" FALSE FALSE 432 2 4 "22345-47-7" "DTXSID3023681" "Tofisopam" "EPA_DSSTox" "CC1=NN=C(C2=CC(OC)=C(C=C2C1CC)OC)C1C=C(OC)C(=CC=1)OC" "?" "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3" "RUJBDQSFYCKFAA-UHFFFAOYSA-N" FALSE FALSE 825 3 4 "2235-43-0" "DTXSID8029232" "[Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt" "EPA_DSSTox" "OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O" "[Na+].[Na+].[Na+].[Na+]" "InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)" "YDONNITUKPKTIG-UHFFFAOYSA-N" FALSE TRUE 17800 4 5 "2238-07-5" "DTXSID4051871" "Diglycidyl ether" "EPA_DSSTox" "C(OCC1CO1)C1CO1" "?" "InChI=1S/C6H10O3/c1(5-3-8-5)7-2-6-4-9-6/h5-6H,1-4H2" "GYZLOYUZLJXAJU-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "2240-14-4" NA NA "Public_CrossChecked" "CCNC1C(C2CC1CC2)C1C=CC=CC=1" "Cl" "InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3" "IKFBPFGUINLYQI-UHFFFAOYSA-N" FALSE FALSE 83 2 3 "2243-62-1" "DTXSID3020916" "1,5-Naphthalenediamine" "EPA_DSSTox" "NC1=CC=CC2=C1C=CC=C2N" "?" "InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2" "KQSABULTKYLFEV-UHFFFAOYSA-N" FALSE FALSE 634 3 4 "2243-78-9" "DTXSID4036859" "2-Nitrobenzidine" "EPA_DSSTox" "NC1C=CC(=CC=1)C1=CC=C(N)C=C1[N+]([O-])=O" "?" "InChI=1S/C12H11N3O2/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15(16)17/h1-7H,13-14H2" "YYNCOERMULFLJD-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "22431-62-5" "DTXSID0040339" "RU-11679" "EPA_DSSTox" "CC1(C)C(C=C2CCCC2)C1C(=O)OCC1=COC(CC2=CC=CC=C2)=C1" "?" "InChI=1S/C24H28O3/c1-24(2)21(14-18-10-6-7-11-18)22(24)23(25)27-16-19-13-20(26-15-19)12-17-8-4-3-5-9-17/h3-5,8-9,13-15,21-22H,6-7,10-12,16H2,1-2H3" "MGRRXBWTLBJEMS-UHFFFAOYSA-N" FALSE FALSE 63 2 3 "22439-39-0" "DTXSID80176979" "Phosphorodithioic acid, O,O-dimethyl ester, S-ester with 6-chloro-2-(mercaptomethyl)-3(2H)-pyridazinone" "EPA_DSSTox" "COP(=S)(OC)SCN1N=C(Cl)C=CC1=O" "?" "InChI=1S/C7H10ClN2O3PS2/c1-12-14(15,13-2)16-5-10-7(11)4-3-6(8)9-10/h3-4H,5H2,1-2H3" "SEWJSFDJHILELY-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "22439-40-3" "DTXSID6042367" "Quinothion" "EPA_DSSTox" "CC1C=C(OP(=S)(OCC)OCC)C2C=CC=CC=2N=1" "?" "InChI=1S/C14H18NO3PS/c1-4-16-19(20,17-5-2)18-14-10-11(3)15-13-9-7-6-8-12(13)14/h6-10H,4-5H2,1-3H3" "RVQMZGWUSHPUCC-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "22457-23-4" "DTXSID9051874" "5-Methylheptan-3-one oxime" "EPA_DSSTox" "CC(CC(CC)N=O)CC" "?" "InChI=1S/C8H17NO/c1-4-7(3)6-8(5-2)9-10/h7-8H,4-6H2,1-3H3" "WTHMFOTVOGOVQQ-UHFFFAOYSA-N" FALSE TRUE 3800 3 5 "2246-44-8" "DTXSID40176995" "2-Methyl-1-naphthylamine" "EPA_DSSTox" "CC1C=CC2C=CC=CC=2C=1N" "?" "InChI=1S/C11H11N/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7H,12H2,1H3" "JMBLSGAXSMOKPN-UHFFFAOYSA-N" FALSE FALSE 620 3 4 "22487-46-3" NA NA "Public_CrossChecked" "CN1CCN(CC1)C1=CC2C=CC=CC=2SC2=CC=C(Cl)C=C21" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C19H19ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3" "QBQNBLXYDPHRPV-UHFFFAOYSA-N" FALSE FALSE 115 2 3 "22494-27-5" "DTXSID30177017" "Flufenisal" "EPA_DSSTox" "CC(=O)OC1C=CC(=CC=1C(O)=O)C1C=CC(F)=CC=1" "?" "InChI=1S/C15H11FO4/c1-9(17)20-14-7-4-11(8-13(14)15(18)19)10-2-5-12(16)6-3-10/h2-8H,1H3,(H,18,19)" "XKSAJZSJKURQRX-UHFFFAOYSA-N" FALSE FALSE 185 2 3 "22494-42-4" "DTXSID5022932" "Diflunisal" "EPA_DSSTox" "OC1=CC=C(C=C1C(O)=O)C1C=CC(F)=CC=1F" "?" "InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)" "HUPFGZXOMWLGNK-UHFFFAOYSA-N" FALSE FALSE 392 2 4 "2250-53-5" "DTXSID60177025" "1H-Indazol-3-amine, 5-(trifluoromethyl)- (9CI)" "EPA_DSSTox" "NC1=NNC2=CC=C(C=C21)C(F)(F)F" "?" "InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H,(H3,12,13,14)" "ZXZTZRVCWTWKCH-UHFFFAOYSA-N" FALSE FALSE 90 2 3 "22502-03-0" "DTXSID20177026" "2-Methoxyethyl acetoacetate" "EPA_DSSTox" "CC(=O)CC(=O)OCCOC" "?" "InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3" "PLHCSZRZWOWUBW-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "2255-15-4" "DTXSID40177083" "Phosphoric acid, 3-chloro-4-nitrophenyl dimethyl ester" "EPA_DSSTox" "COP(=O)(OC1C=C(Cl)C(=CC=1)[N+]([O-])=O)OC" "?" "InChI=1S/C8H9ClNO6P/c1-14-17(13,15-2)16-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3" "LVSQMNHBBYWRRX-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "2255-17-6" "DTXSID00177084" "Fenitrooxone" "EPA_DSSTox" "CC1C=C(C=CC=1[N+]([O-])=O)OP(=O)(OC)OC" "?" "InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3" "MJNAIAPNXYJWCT-UHFFFAOYSA-N" TRUE FALSE 24 1 2 "22591-21-5" "DTXSID8027822" "1,1-Dichloro-3,3-dimethylbutan-2-one" "EPA_DSSTox" "CC(C)(C)C(=O)C(Cl)Cl" "?" "InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3" "UDWZXMQIEHAAQT-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "2260-08-4" "DTXSID60177121" "Acetiromate" "EPA_DSSTox" "CC(=O)OC1C=CC(=CC=1I)OC1C(I)=CC(=CC=1I)C(O)=O" "?" "InChI=1S/C15H9I3O5/c1-7(19)22-13-3-2-9(6-10(13)16)23-14-11(17)4-8(15(20)21)5-12(14)18/h2-6H,1H3,(H,20,21)" "AXVCIZJRCOHMQX-UHFFFAOYSA-N" FALSE TRUE 4600 3 5 "22608-53-3" "DTXSID40177129" "O,S,S-Trimethyl phosphorodithioate" "EPA_DSSTox" "COP(=O)(SC)SC" "?" "InChI=1S/C3H9O2PS2/c1-5-6(4,7-2)8-3/h1-3H3" "NIJIQSOYZWDHAQ-UHFFFAOYSA-N" TRUE FALSE 26 1 2 "22609-73-0" NA NA "Public_CrossChecked" "CC1N=C(C)C(C(C=1C(=O)OCCOCCC)C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCOCCC" "?" "InChI=1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,21,23H,5-6,10-15H2,1-4H3" "AQSVPVSOLRMDQI-UHFFFAOYSA-N" FALSE FALSE 1469 3 4 "22620-72-0" "DTXSID20177142" "Phosphoric acid, dimethyl ester, ester with 1-allyl-4-hydroxy-6-methyl-2(1H)-pyridone" "EPA_DSSTox" "CC1=CC(=CC(=O)N1CC=C)OP(=O)(OC)OC" "?" "InChI=1S/C11H16NO5P/c1-5-6-12-9(2)7-10(8-11(12)13)17-18(14,15-3)16-4/h5,7-8H,1,6H2,2-4H3" "GHAOPKQTSBILRD-UHFFFAOYSA-N" TRUE FALSE 2.46 1 1 "22683-78-9" NA NA "Public_CrossChecked" "CC1C=CC(CC(C)N)=CC=1" "?" "InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3" "ZDHZDWSHLNBTEB-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "2269-06-9" NA NA "Public_CrossChecked" "CN1CCC2=CC(OC)=C(OC)C3=C2C1CC1=CC(OC)=C(C=C13)OC" "[Cl-]" "InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3" "RUZIUYOSRDWYQF-UHFFFAOYSA-N" FALSE FALSE 545 3 4 "227197-72-0" "DTXSID10429425" "6-Chlorobenzo[d]oxazole" "EPA_DSSTox" "ClC1C=C2OC=NC2=CC=1" "?" "InChI=1S/C7H4ClNO/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H" "JJOOKXUUVWIARB-UHFFFAOYSA-N" FALSE FALSE 791.3 3 4 "22729-75-5" "DTXSID60177262" "Methanesulfonamide, N-phenyl-N-((1,1,2,2-tetrachloro-2-fluoroethyl)thio)- (9CI)" "EPA_DSSTox" "CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)C1C=CC=CC=1" "?" "InChI=1S/C9H8Cl4FNO2S2/c1-19(16,17)15(7-5-3-2-4-6-7)18-9(12,13)8(10,11)14/h2-6H,1H3" "SVIKNKPDPGCMAE-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "22730-89-8" NA NA "Public_CrossChecked" "CC(=O)NC1C(I)=CC(I)=C(OCCOC(C)C(O)=O)C=1I" "?" "InChI=1S/C13H14I3NO5/c1-6(13(19)20)21-3-4-22-12-9(15)5-8(14)11(10(12)16)17-7(2)18/h5-6H,3-4H2,1-2H3,(H,17,18)(H,19,20)" "VQIVOLHFBFAWBD-UHFFFAOYSA-N" FALSE TRUE 9859.99999999999 4 5 "22736-85-2" "DTXSID90177275" "Diflumidone" "EPA_DSSTox" "O=C(C1C=C(C=CC=1)NS(=O)(=O)C(F)F)C1C=CC=CC=1" "?" "InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H" "JLBDOSAQLCZTSX-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "22737-01-5" NA NA "Public_CrossChecked" "O=C(C1=CC(=CC=C1)NS(=O)(=O)C(F)F)C1C=CC=CC=1" "?" "InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H" "JLBDOSAQLCZTSX-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "2274-67-1" "DTXSID9058026" "Dimethylvinphos" "EPA_DSSTox" "COP(=O)(OC(=CCl)C1=CC=C(Cl)C=C1Cl)OC" "?" "InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3" "QSGNQELHULIMSJ-UHFFFAOYSA-N" FALSE FALSE 97.5 2 3 "2274-69-3" NA NA "Public_CrossChecked" "COP(=O)(OC(=CCl)C1C=C(Cl)C=CC=1Cl)OC" "?" "InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-5-7(12)3-4-9(8)13/h3-6H,1-2H3" "XOFARZFCSCWOPZ-UHFFFAOYSA-N" FALSE TRUE 3790 3 5 "2274-74-0" "DTXSID0041771" "Chlorfensulphide" "EPA_DSSTox" "ClC1C=C(Cl)C(Cl)=CC=1N=NSC1C=CC(Cl)=CC=1" "?" "InChI=1S/C12H6Cl4N2S/c13-7-1-3-8(4-2-7)19-18-17-12-6-10(15)9(14)5-11(12)16/h1-6H" "JKVBWACRUUUEAR-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "2275-14-1" "DTXSID3042269" "Phenkapton" "EPA_DSSTox" "CCOP(=S)(OCC)SCSC1C=C(Cl)C=CC=1Cl" "?" "InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3" "GGNLTHFTYNDYNK-UHFFFAOYSA-N" TRUE FALSE 44 1 2 "2275-18-5" "DTXSID8037627" "Prothoate" "EPA_DSSTox" "CC(C)NC(=O)CSP(=S)(OCC)OCC" "?" "InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)" "QTXHFDHVLBDJIO-UHFFFAOYSA-N" TRUE FALSE 8 1 2 "2275-23-2" "DTXSID7042510" "Vamidothion" "EPA_DSSTox" "CNC(=O)C(C)SCCSP(=O)(OC)OC" "?" "InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)" "LESVOLZBIFDZGS-UHFFFAOYSA-N" FALSE FALSE 64 2 3 "22760-18-5" "DTXSID4021210" "Proquazone" "EPA_DSSTox" "CC1C=C2C(=CC=1)C(=NC(=O)N2C(C)C)C1C=CC=CC=1" "?" "InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3" "JTIGKVIOEQASGT-UHFFFAOYSA-N" FALSE FALSE 759 3 4 "2277-92-1" "DTXSID50177312" "Oxyclozanide" "EPA_DSSTox" "OC1=C(C=C(Cl)C=C1Cl)NC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1O" "?" "InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)" "JYWIYHUXVMAGLG-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "22781-23-3" "DTXSID9032327" "Bendiocarb" "EPA_DSSTox" "CC1(C)OC2C=CC=C(OC(=O)NC)C=2O1" "?" "InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)" "XEGGRYVFLWGFHI-UHFFFAOYSA-N" TRUE FALSE 40 1 2 "22787-53-7" NA NA "Public_CrossChecked" "Cc1cc(cc(=O)[n]1C)OP(=O)(OC)OC" "?" "InChI=1S/C9H14NO5P/c1-7-5-8(6-9(11)10(7)2)15-16(12,13-3)14-4/h5-6H,1-4H3" "GKIPUVHVWDXDCH-UHFFFAOYSA-N" TRUE FALSE 2.91 1 1 "22787-58-2" NA NA "Public_CrossChecked" "Cc1cc(cc(=O)[n]1CC)OP(=S)(OCC)OCC" "?" "InChI=1S/C12H20NO4PS/c1-5-13-10(4)8-11(9-12(13)14)17-18(19,15-6-2)16-7-3/h8-9H,5-7H2,1-4H3" "PBGVXQIFFWNDCD-UHFFFAOYSA-N" FALSE TRUE 7070 4 5 "22787-59-3" "DTXSID2073439" "Phosphoric acid, diethyl 1-ethyl-1,2-dihydro-6-methyl-2-oxo-4-pyridinyl ester" "EPA_DSSTox" "CC1=CC(=CC(=O)N1CC)OP(=O)(OCC)OCC" "?" "InChI=1S/C12H20NO5P/c1-5-13-10(4)8-11(9-12(13)14)18-19(15,16-6-2)17-7-3/h8-9H,5-7H2,1-4H3" "AYXQWRXUZXCDEW-UHFFFAOYSA-N" TRUE FALSE 1.62 1 1 "22791-12-4" NA NA "Public_CrossChecked" "COP(=O)(N=C1OC(C)CN1CC)SC" "?" "InChI=1S/C8H17N2O3PS/c1-5-10-6-7(2)13-8(10)9-14(11,12-3)15-4/h7H,5-6H2,1-4H3" "JCYANUVOCLKHHY-UHFFFAOYSA-N" TRUE FALSE 0.1 1 1 "22791-19-1" NA NA "Public_CrossChecked" "CC(C)(C)C1(C)OC2C=CC=C(OC(=O)NC)C=2O1" "?" "InChI=1S/C14H19NO4/c1-13(2,3)14(4)18-10-8-6-7-9(11(10)19-14)17-12(16)15-5/h6-8H,1-5H3,(H,15,16)" "ILSUYTFZLSJCID-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "22791-20-4" "DTXSID10177333" "1,3-Benzodioxol-4-ol, 2,2,7-trimethyl-, methylcarbamate" "EPA_DSSTox" "CC1=CC=C(OC(=O)NC)C2OC(C)(C)OC1=2" "?" "InChI=1S/C12H15NO4/c1-7-5-6-8(15-11(14)13-4)10-9(7)16-12(2,3)17-10/h5-6H,1-4H3,(H,13,14)" "QRVOHSBDBLBNPZ-UHFFFAOYSA-N" TRUE FALSE 9 1 2 "22791-22-6" NA NA "Public_CrossChecked" "CNC(=O)OC1=CC=CC2OC(C)OC=21" "?" "InChI=1S/C10H11NO4/c1-6-13-7-4-3-5-8(9(7)14-6)15-10(12)11-2/h3-6H,1-2H3,(H,11,12)" "QHKDMSISFRSDRQ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "22791-23-7" "DTXSID70177334" "1,3-Benzodioxol-4-ol, methylcarbamate" "EPA_DSSTox" "CNC(=O)OC1=CC=CC2OCOC=21" "?" "InChI=1S/C9H9NO4/c1-10-9(11)14-7-4-2-3-6-8(7)13-5-12-6/h2-4H,5H2,1H3,(H,10,11)" "JUUUMPAIZNPCBV-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "22791-25-9" "DTXSID30177335" "Carbamic acid, 2-propynyl-, 2,2-dimethyl-1,3-benzodioxol-4-yl ester" "EPA_DSSTox" "CC1(C)OC2C=CC=C(OC(=O)NCC#C)C=2O1" "?" "InChI=1S/C13H13NO4/c1-4-8-14-12(15)16-9-6-5-7-10-11(9)18-13(2,3)17-10/h1,5-7H,8H2,2-3H3,(H,14,15)" "ZMJFTKTUGISURY-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "22791-26-0" "DTXSID90177336" "Carbamic acid, 2-propenyl-, 2,2-dimethyl-1,3-benzodioxol-4-yl ester" "EPA_DSSTox" "CC1(C)OC2C=CC=C(OC(=O)NCC=C)C=2O1" "?" "InChI=1S/C13H15NO4/c1-4-8-14-12(15)16-9-6-5-7-10-11(9)18-13(2,3)17-10/h4-7H,1,8H2,2-3H3,(H,14,15)" "SGGUYMMOZARFCS-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "22791-33-9" "DTXSID10177338" "Carbamic acid, acetylmethyl-, 2,2-dimethyl-1,3-benzodioxol-4-yl ester" "EPA_DSSTox" "CC(=O)N(C)C(=O)OC1=CC=CC2OC(C)(C)OC=21" "?" "InChI=1S/C13H15NO5/c1-8(15)14(4)12(16)17-9-6-5-7-10-11(9)19-13(2,3)18-10/h5-7H,1-4H3" "UICJWYDZUNCXQM-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "22791-34-0" "DTXSID70177339" "Carbamic acid, acetyl-2-propynyl-, 2,2-dimethyl-1,3-benzodioxol-4-yl ester" "EPA_DSSTox" "CC(=O)N(CC#C)C(=O)OC1=CC=CC2OC(C)(C)OC=21" "?" "InChI=1S/C15H15NO5/c1-5-9-16(10(2)17)14(18)19-11-7-6-8-12-13(11)21-15(3,4)20-12/h1,6-8H,9H2,2-4H3" "MEJKGKQUWQFGMV-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2282-34-0" "DTXSID6042103" "m-(1-Methylbutyl)phenyl methylcarbamate" "EPA_DSSTox" "CCCC(C)C1C=C(C=CC=1)OC(=O)NC" "?" "InChI=1S/C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15)" "LHTOXQCYXYXXEZ-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "22832-87-7" NA NA "Public_CrossChecked" "ClC1=CC(Cl)=C(C=C1)C(CN1C=NC=C1)OCC1=CC=C(Cl)C=C1Cl" "[N+](=O)(O)[O-]" "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2" "BYBLEWFAAKGYCD-UHFFFAOYSA-N" FALSE FALSE 920 3 4 "22839-47-0" "DTXSID0020107" "Aspartame" "EPA_DSSTox" "COC(=O)C(CC1C=CC=CC=1)NC(=O)C(N)CC(O)=O" "?" "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)" "IAOZJIPTCAWIRG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2285-12-3" "DTXSID10177393" "Isocyanic acid, (alpha,alpha,alpha-trifluoro-o-tolyl) ester" "EPA_DSSTox" "O=C=NC1C=CC=CC=1C(F)(F)F" "?" "InChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H" "GZWGTVZRRFPVAS-UHFFFAOYSA-N" FALSE TRUE 7000 4 5 "22850-19-7" NA NA "Public_CrossChecked" "CN(C)P(=S)(Cl)N1C=NC=C1" "?" "InChI=1S/C5H9ClN3PS/c1-8(2)10(6,11)9-4-3-7-5-9/h3-5H,1-2H3" "AYLKNHQYJHQJMG-UHFFFAOYSA-N" TRUE FALSE 0.75 1 1 "22855-57-8" NA NA "Public_CrossChecked" "O=C1CC(C2C=CC=C(Br)C=2)C(=O)N1" "?" "InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)" "UTVDIOAGFGTMTM-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "22862-76-6" "DTXSID5040966" "Anisomycin" "EPA_DSSTox" "CC(=O)OC1C(O)CNC1CC1C=CC(=CC=1)OC" "?" "InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3" "YKJYKKNCCRKFSL-UHFFFAOYSA-N" FALSE FALSE 72 2 3 "22876-19-3" "DTXSID10177419" "Benzoxazole, 5-chloro-2-mercapto-" "EPA_DSSTox" "S=C1NC2C=C(Cl)C=CC=2O1" "?" "InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)" "BOBIZYYFYLLRAH-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "22936-86-3" "DTXSID6040294" "Cyprazine" "EPA_DSSTox" "CC(C)NC1=NC(NC2CC2)=NC(Cl)=N1" "?" "InChI=1S/C9H14ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15)" "OOHIAOSLOGDBCE-UHFFFAOYSA-N" FALSE FALSE 516 3 4 "2295-58-1" "DTXSID3045851" "Flopropione" "EPA_DSSTox" "CCC(=O)C1C(O)=CC(O)=CC=1O" "?" "InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3" "PTHLEKANMPKYDB-UHFFFAOYSA-N" FALSE TRUE 2380 3 5 "22952-87-0" "DTXSID90177497" "Azidomorphine" "EPA_DSSTox" "CN1CCC23C4OC5=C(O)C=CC(CC1C2CCC4N=[N+]=N)=C35" "?" "InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,18H,3-4,6-8H2,1H3/p+1" "JNOVIOJKKTWTCD-UHFFFAOYSA-O" FALSE FALSE 62 2 3 "22958-08-3" "DTXSID00177504" "Azidocodeine" "EPA_DSSTox" "COC1C=CC2CC3C4CCC(N=[N+]=N)C5OC=1C=2C45CCN3C" "?" "InChI=1S/C18H23N4O2/c1-22-8-7-18-11-4-5-12(20-21-19)17(18)24-16-14(23-2)6-3-10(15(16)18)9-13(11)22/h3,6,11-13,17,19H,4-5,7-9H2,1-2H3/q+1" "LBGLRFQDALQUCO-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "2300-66-5" "DTXSID9034369" "Dicamba-dimethylammonium" "EPA_DSSTox" "COC1=C(C(O)=O)C(Cl)=CC=C1Cl" "CNC" "InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)" "IWEDIXLBFLAXBO-UHFFFAOYSA-N" FALSE TRUE 2629 3 5 "2302-17-2" "DTXSID1034420" "Asulam-sodium" "EPA_DSSTox" "COC(=O)NS(=O)(=O)C1C=CC(N)=CC=1" "[Na+]" "InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)" "VGPYEHKOIGNJKV-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "2302-30-9" "DTXSID10177575" "1H-Imidazole, 4,5-dibromo-" "EPA_DSSTox" "BrC1N=CNC=1Br" "?" "InChI=1S/C3H2Br2N2/c4-2-3(5)7-1-6-2/h1H,(H,6,7)" "MYYYOBVDIRECDX-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2303-16-4" "DTXSID2020391" "Diallate" "EPA_DSSTox" "CC(C)N(C(C)C)C(=O)SCC(Cl)=CCl" "?" "InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3" "SPANOECCGNXGNR-UHFFFAOYSA-N" FALSE FALSE 395 2 4 "23031-36-9" "DTXSID0032572" "Prallethrin" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C" "?" "InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3" "SMKRKQBMYOFFMU-UHFFFAOYSA-N" FALSE FALSE 460 2 4 "23031-38-1" "DTXSID9058028" "Furamethrin" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OCC2=CC=C(CC#C)O2)C1(C)C" "?" "InChI=1S/C18H22O3/c1-6-7-13-8-9-14(21-13)11-20-17(19)16-15(10-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3" "FSYXMFXBRJFYBS-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "2304-30-5" "DTXSID4044616" "Tetrabutylphosphonium chloride" "EPA_DSSTox" "CCCC[P+](CCCC)(CCCC)CCCC" "[Cl-]" "InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1" "BJQWBACJIAKDTJ-UHFFFAOYSA-N" FALSE FALSE 916 3 4 "2307-49-5" "DTXSID2042486" "Tricamba" "EPA_DSSTox" "COC1C(C(O)=O)=C(Cl)C(Cl)=CC=1Cl" "?" "InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)" "WCLDITPGPXSPGV-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "2307-68-8" "DTXSID3042265" "Pentanochlor" "EPA_DSSTox" "CC1C=CC(=CC=1Cl)NC(=O)C(C)CCC" "?" "InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)" "WGVWLKXZBUVUAM-UHFFFAOYSA-N" FALSE TRUE 5100 4 5 "23079-28-9" "DTXSID20177647" "Triisopentylphosphine oxide" "EPA_DSSTox" "CC(C)CCP(=O)(CCC(C)C)CCC(C)C" "?" "InChI=1S/C15H33OP/c1-13(2)7-10-17(16,11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3" "WRLIIBLDYPFTLG-UHFFFAOYSA-N" FALSE TRUE 2236 3 5 "2308-57-8" "DTXSID70177652" "2H-Purin-2-one, 1,3-dihydro-" "EPA_DSSTox" "O=C1NC2N=CNC=2C=N1" "?" "InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)" "CRIZPXKICGBNKG-UHFFFAOYSA-N" FALSE FALSE 1035 3 4 "23093-74-5" NA NA "Public_CrossChecked" "CC(C)(C)NCC(O)COC1C=CC=CC=1C#N" "Cl" "InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3" "VCVQSRCYSKKPBA-UHFFFAOYSA-N" FALSE FALSE 639 3 4 "23093-93-8" NA NA "Public_CrossChecked" "[O-][N+](=O)C1C=CC(=CC=1)S(=O)(=O)NC1C=CC(=CC=1)NC(=O)CCC(O)=O" "?" "InChI=1S/C16H15N3O7S/c20-15(9-10-16(21)22)17-11-1-3-12(4-2-11)18-27(25,26)14-7-5-13(6-8-14)19(23)24/h1-8,18H,9-10H2,(H,17,20)(H,21,22)" "YCQITKSJXRHLTF-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "23093-94-9" "DTXSID60177661" "Succinanilic acid, 4'-sulfanilamido-" "EPA_DSSTox" "NC1C=CC(=CC=1)S(=O)(=O)NC1=CC=C(C=C1)NC(=O)CCC(O)=O" "?" "InChI=1S/C16H17N3O5S/c17-11-1-7-14(8-2-11)25(23,24)19-13-5-3-12(4-6-13)18-15(20)9-10-16(21)22/h1-8,19H,9-10,17H2,(H,18,20)(H,21,22)" "GWEOSLXSLNWSDS-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "2310-17-0" "DTXSID1024259" "Phosalone" "EPA_DSSTox" "CCOP(=S)(OCC)SCN1C(=O)OC2C=C(Cl)C=CC1=2" "?" "InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3" "IOUNQDKNJZEDEP-UHFFFAOYSA-N" FALSE FALSE 85 2 3 "23103-98-2" "DTXSID1032569" "Pirimicarb" "EPA_DSSTox" "CC1N=C(N=C(OC(=O)N(C)C)C=1C)N(C)C" "?" "InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3" "YFGYUFNIOHWBOB-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "2312-35-8" "DTXSID4024276" "Propargite" "EPA_DSSTox" "CC(C)(C)C1=CC=C(C=C1)OC1CCCCC1OS(=O)OCC#C" "?" "InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3" "ZYHMJXZULPZUED-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "2312-73-4" "DTXSID8038801" "N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine" "EPA_DSSTox" "C(NC1=NC=NC2=C1N=CN2C1CCCCO1)C1C=CC=CC=1" "?" "InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)" "POFWRMVFWIJXHP-UHFFFAOYSA-N" FALSE FALSE 1640 3 4 "2312-76-7" "DTXSID1034898" "Sodium 4,6-dinitro-2-methylphenolate" "EPA_DSSTox" "CC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O" "[Na+]" "InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" "ZXVONLUNISGICL-UHFFFAOYSA-N" TRUE FALSE 26 1 2 "23128-74-7" "DTXSID5044233" "Antioxidant 1098" "EPA_DSSTox" "CC(C)(C)C1=CC(CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C" "?" "InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)" "OKOBUGCCXMIKDM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "23135-22-0" "DTXSID6021086" "Oxamyl" "EPA_DSSTox" "CNC(=O)ON=C(SC)C(=O)N(C)C" "?" "InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)" "KZAUOCCYDRDERY-UHFFFAOYSA-N" TRUE FALSE 2.5 1 1 "2314-09-2" "DTXSID5041986" "Flurenol-butyl" "EPA_DSSTox" "CCCCOC(=O)C1(O)C2C=CC=CC=2C2C=CC=CC1=2" "?" "InChI=1S/C18H18O3/c1-2-3-12-21-17(19)18(20)15-10-6-4-8-13(15)14-9-5-7-11-16(14)18/h4-11,20H,2-3,12H2,1H3" "PSGPXWYGJGGEEG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2314-17-2" "DTXSID60177707" "Butylcaptax" "EPA_DSSTox" "CCCCSC1=NC2C=CC=CC=2S1" "?" "InChI=1S/C11H13NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3" "PXSCUDKGNNWGBZ-UHFFFAOYSA-N" FALSE FALSE 1270 3 4 "23142-01-0" "DTXSID10177717" "Carbetapentane citrate [NF]" "EPA_DSSTox" "CCN(CCOCCOC(=O)C1(CCCC1)C1C=CC=CC=1)CC" "OC(CC(O)=O)(CC(O)=O)C(O)=O" "InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3" "CFJMRBQWBDQYMK-UHFFFAOYSA-N" FALSE FALSE 810 3 4 "2315-02-8" "DTXSID80177729" "Oxymetazoline hydrochloride" "EPA_DSSTox" "CC1C(O)=C(C=C(C)C=1CC1NCCN=1)C(C)(C)C" "Cl" "InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)" "WYWIFABBXFUGLM-UHFFFAOYSA-N" TRUE FALSE 0.68 1 1 "2315-36-8" "DTXSID7062326" "Acetamide, 2-chloro-N,N-diethyl-" "EPA_DSSTox" "CCN(CC)C(=O)CCl" "?" "InChI=1S/C6H12ClNO/c1-3-8(4-2)6(9)5-7/h3-5H2,1-2H3" "CQQUWTMMFMJEFE-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "2315-43-7" "DTXSID6073289" "1-Butanamine, N,N,3-trimethyl-" "EPA_DSSTox" "CC(C)CCN(C)C" "?" "InChI=1S/C7H17N/c1-7(2)5-6-8(3)4/h7H,5-6H2,1-4H3" "KOOQJINBDNZUTB-UHFFFAOYSA-N" FALSE FALSE 225 2 3 "23158-25-0" NA NA "Public_CrossChecked" "COC1=CC2C3CC(=O)C(CN3CCC=2C=C1OC)CCC#N" "?" "InChI=1S/C18H22N2O3/c1-22-17-8-12-5-7-20-11-13(4-3-6-19)16(21)10-15(20)14(12)9-18(17)23-2/h8-9,13,15H,3-5,7,10-11H2,1-2H3" "QLSCNQCATINUIJ-UHFFFAOYSA-N" FALSE FALSE 620 3 4 "23184-66-9" "DTXSID3034402" "Butachlor" "EPA_DSSTox" "CCCCOCN(C(=O)CCl)C1C(CC)=CC=CC=1CC" "?" "InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3" "HKPHPIREJKHECO-UHFFFAOYSA-N" FALSE FALSE 1740 3 4 "23191-75-5" "DTXSID00177766" "SK&F 24260" "EPA_DSSTox" "CC1NC(C)=C(C(C=1C(=O)OCC)C1C=CC=CC=1C(F)(F)F)C(=O)OCC" "?" "InChI=1S/C20H22F3NO4/c1-5-27-18(25)15-11(3)24-12(4)16(19(26)28-6-2)17(15)13-9-7-8-10-14(13)20(21,22)23/h7-10,17,24H,5-6H2,1-4H3" "ACZJZGLXRPZSLI-UHFFFAOYSA-N" FALSE FALSE 1225 3 4 "23192-94-1" "DTXSID20177768" "2,4(1H,3H)-Pyridinedione, 3,3-diethyl-1-(morpholinomethyl)-" "EPA_DSSTox" "CCC1(CC)C(=O)N(CN2CCOCC2)C=CC1=O" "?" "InChI=1S/C14H22N2O3/c1-3-14(4-2)12(17)5-6-16(13(14)18)11-15-7-9-19-10-8-15/h5-6H,3-4,7-11H2,1-2H3" "CRTMJOGETSPLQO-UHFFFAOYSA-N" FALSE FALSE 1950 3 4 "23205-22-3" NA NA "Public_CrossChecked" "CCN(CCNC(=O)C1C=C(Cl)C(N)=CC=1OCC1C=CC=CC=1)CC" "?" "InChI=1S/C20H26ClN3O2/c1-3-24(4-2)11-10-23-20(25)16-12-17(21)18(22)13-19(16)26-14-15-8-6-5-7-9-15/h5-9,12-13H,3-4,10-11,14,22H2,1-2H3,(H,23,25)" "RNDGARWUQSIOQW-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "23205-23-4" "DTXSID60177787" "Benzamide, 4-amino-2-(benzyloxy)-5-chloro-N-(2-morpholinoethyl)-" "EPA_DSSTox" "NC1=CC(OCC2C=CC=CC=2)=C(C=C1Cl)C(=O)NCCN1CCOCC1" "?" "InChI=1S/C20H24ClN3O3/c21-17-12-16(20(25)23-6-7-24-8-10-26-11-9-24)19(13-18(17)22)27-14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14,22H2,(H,23,25)" "BYILAFYHQWADTR-UHFFFAOYSA-N" TRUE FALSE 1.5 1 1 "23205-24-5" NA NA "Public_CrossChecked" "CCN1CCCC1CNC(=O)C1C=C(Cl)C=C(Cl)C=1OCC1C=CC=CC=1" "?" "InChI=1S/C21H24Cl2N2O2/c1-2-25-10-6-9-17(25)13-24-21(26)18-11-16(22)12-19(23)20(18)27-14-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,24,26)" "NSHCYKGCMPCBBA-UHFFFAOYSA-N" FALSE FALSE 576 3 4 "23211-47-4" NA NA "Public_CrossChecked" "OC1C2C(=CC(=CC=2C=C(C=1N=NC1C=CC=CC=1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)NC1=NC(Cl)=NC(NC2=CC=CC=C2)=N1" "[Na+].[Na+].[Na+]" "InChI=1S/C25H18ClN7O10S3/c26-23-29-24(27-14-6-2-1-3-7-14)31-25(30-23)28-17-12-15(44(35,36)37)10-13-11-19(46(41,42)43)21(22(34)20(13)17)33-32-16-8-4-5-9-18(16)45(38,39)40/h1-12,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,27,28,29,30,31)" "YWERRMQUIDISQM-UHFFFAOYSA-N" FALSE TRUE 6730 4 5 "23233-88-7" "DTXSID00177807" "Brotianide" "EPA_DSSTox" "CC(=O)OC1C(=CC(Cl)=CC=1Br)C(=S)NC1C=CC(Br)=CC=1" "?" "InChI=1S/C15H10Br2ClNO2S/c1-8(20)21-14-12(6-10(18)7-13(14)17)15(22)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,22)" "NRFGEDASJHBPPN-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "23239-21-6" NA NA "Public_CrossChecked" "CCOC1CC2CN3CCC4C5C=CC(=CC=5NC=4C3CC2C(C1OC)C(=O)OC)OC" "C(=C/C(=O)O)/C(=O)O" "InChI=1S/C25H34N2O5/c1-5-32-21-10-14-13-27-9-8-17-16-7-6-15(29-2)11-19(16)26-23(17)20(27)12-18(14)22(24(21)30-3)25(28)31-4/h6-7,11,14,18,20-22,24,26H,5,8-10,12-13H2,1-4H3" "HJPNNIBPMMYVBA-UHFFFAOYSA-N" FALSE FALSE 187 2 3 "23239-51-2" "DTXSID8045438" "Ritodrine hydrochloride" "EPA_DSSTox" "CC(NCCC1C=CC(O)=CC=1)C(O)C1C=CC(O)=CC=1" "Cl" "InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3" "IOVGROKTTNBUGK-UHFFFAOYSA-N" FALSE FALSE 1840 3 4 "23239-75-0" "DTXSID20177809" "4-Benzylpiperidine hydrochloride" "EPA_DSSTox" "C(C1CCNCC1)C1C=CC=CC=1" "Cl" "InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2" "ABGXADJDTPFFSZ-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "23239-78-3" "DTXSID30177810" "Pridefine hydrochloride" "EPA_DSSTox" "CCN1CC(CC1)=C(C1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C19H21N/c1-2-20-14-13-18(15-20)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3" "BJUHVJHOJBHLJS-UHFFFAOYSA-N" FALSE FALSE 166 2 3 "2324-94-9" NA NA "Public_CrossChecked" "CCCC1(CN(C)CC1)C1C=CC=C(O)C=1" "Cl" "InChI=1S/C14H21NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h4-6,10,16H,3,7-9,11H2,1-2H3" "VFUGCQKESINERB-UHFFFAOYSA-N" FALSE FALSE 231 2 3 "23249-97-0" "DTXSID5045093" "Procodazole" "EPA_DSSTox" "OC(=O)CCC1NC2C=CC=CC=2N=1" "?" "InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)" "XYWJNTOURDMTPI-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "23256-30-6" "DTXSID3045439" "Nifurtimox" "EPA_DSSTox" "CC1CS(=O)(=O)CCN1N=CC1=CC=C(O1)[N+]([O-])=O" "?" "InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3" "ARFHIAQFJWUCFH-UHFFFAOYSA-N" FALSE TRUE 4050 3 5 "23257-58-1" NA NA "Public_CrossChecked" "C1OC(OC1C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1" "Cl" "InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2" "HGKAMARNFGKMLC-UHFFFAOYSA-N" FALSE FALSE 310 2 4 "23261-20-3" "DTXSID90878831" "1,2:5,6-DIANHYDROGALACTITOL" "EPA_DSSTox" "OC(C1CO1)C(O)C1CO1" "?" "InChI=1S/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/h3-8H,1-2H2" "AAFJXZWCNVJTMK-UHFFFAOYSA-N" TRUE FALSE 14 1 2 "2327-02-8" "DTXSID2041468" "3,4-Dichlorophenylurea" "EPA_DSSTox" "NC(=O)NC1C=C(Cl)C(Cl)=CC=1" "?" "InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)" "CYESCLHCWJKRKM-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "23287-26-5" "DTXSID1066869" "Benzoic acid, 2-hydroxy-3-methyl-, methyl ester" "EPA_DSSTox" "CC1=CC=CC(=C1O)C(=O)OC" "?" "InChI=1S/C9H10O3/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5,10H,1-2H3" "SUHLUMKZPUMAFP-UHFFFAOYSA-N" FALSE TRUE 3840 3 5 "23288-49-5" "DTXSID2045440" "Probucol" "EPA_DSSTox" "CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3" "FYPMFJGVHOHGLL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "232938-43-1" "DTXSID90872910" "Pergafast 201" "EPA_DSSTox" "CC1C=CC(=CC=1)S(=O)(=O)NC(=O)NC1C=C(C=CC=1)OS(=O)(=O)C1C=CC(C)=CC=1" "?" "InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24)" "HEVGMYPGMWZOBU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "23327-57-3" "DTXSID7045441" "Nefopam hydrochloride" "EPA_DSSTox" "CN1CC2C=CC=CC=2C(OCC1)C1C=CC=CC=1" "Cl" "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3" "RGPDEAGGEXEMMM-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "2338-18-3" "DTXSID70177930" "2-Indanamine, hydrochloride" "EPA_DSSTox" "NC1CC2C=CC=CC=2C1" "Cl" "InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2" "LMHHFZAXSANGGM-UHFFFAOYSA-N" FALSE FALSE 326 2 4 "2338-24-1" "DTXSID50177933" "Benzimidazole, 5,6-dinitro-2-(trifluoromethyl)-" "EPA_DSSTox" "[O-][N+](=O)C1=CC2NC(=NC=2C=C1[N+]([O-])=O)C(F)(F)F" "?" "InChI=1S/C8H3F3N4O4/c9-8(10,11)7-12-3-1-5(14(16)17)6(15(18)19)2-4(3)13-7/h1-2H,(H,12,13)" "OOJCWFWANPATNU-UHFFFAOYSA-N" TRUE FALSE 15.174 1 2 "2338-25-2" "DTXSID10177934" "1H-Benzimidazole, 5,6-dichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2C=C(Cl)C(Cl)=CC=2N=1" "?" "InChI=1S/C8H3Cl2F3N2/c9-3-1-5-6(2-4(3)10)15-7(14-5)8(11,12)13/h1-2H,(H,14,15)" "KUMRUFFLHYXFLV-UHFFFAOYSA-N" TRUE FALSE 7.881 1 2 "2338-27-4" "DTXSID70177935" "Benzimidazole, 4,5,6-trichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2=CC(Cl)=C(Cl)C(Cl)=C2N=1" "?" "InChI=1S/C8H2Cl3F3N2/c9-2-1-3-6(5(11)4(2)10)16-7(15-3)8(12,13)14/h1H,(H,15,16)" "BXCSXZJKEJQDKS-UHFFFAOYSA-N" TRUE FALSE 1.519 1 1 "2338-29-6" "DTXSID30177936" "4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole" "EPA_DSSTox" "FC(F)(F)C1NC2C(N=1)=C(Cl)C(Cl)=C(Cl)C=2Cl" "?" "InChI=1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)" "QLKDMIUEWFNEPV-UHFFFAOYSA-N" TRUE FALSE 0.245 1 1 "2338-30-9" "DTXSID90177937" "Benzimidazole, 4,5,6,7-tetrabromo-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2C(N=1)=C(Br)C(Br)=C(Br)C=2Br" "?" "InChI=1S/C8HBr4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)" "AGSFSCDYZMGUGS-UHFFFAOYSA-N" TRUE FALSE 5.017 1 2 "2338-31-0" "DTXSID50177938" "Benzimidazole, 4-chloro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2=CC=CC(Cl)=C2N=1" "?" "InChI=1S/C8H4ClF3N2/c9-4-2-1-3-5-6(4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)" "WUDKQPQAAUQCLT-UHFFFAOYSA-N" TRUE FALSE 19.21 1 2 "23395-20-2" "DTXSID60177949" "2,8,9-Trioxa-5-aza-1-silabicyclo(3.3.3)undecane, 1-(hydroxymethyl)-, methacrylate" "EPA_DSSTox" "CC(=C)C(=O)OC[Si]12OCCN(CCO1)CCO2" "?" "InChI=1S/C11H19NO5Si/c1-10(2)11(13)14-9-18-15-6-3-12(4-7-16-18)5-8-17-18/h1,3-9H2,2H3" "CMQAKAKMGJTASF-UHFFFAOYSA-N" FALSE TRUE 7950 4 5 "23422-53-9" "DTXSID4032405" "Formetanate hydrochloride" "EPA_DSSTox" "CNC(=O)OC1C=C(C=CC=1)N=CN(C)C" "Cl" "InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)" "RMFNNCGOSPBBAD-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "23433-04-7" NA NA "Public_CrossChecked" "CCCCC(O)CCO" "?" "InChI=1S/C7H16O2/c1-2-3-4-7(9)5-6-8/h7-9H,2-6H2,1H3" "HTXVEEVTGGCUNC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "23433-05-8" NA NA "Public_CrossChecked" "CCCCCC(O)CCO" "?" "InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3" "DCTMXCOHGKSXIZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "23436-19-3" "DTXSID3051888" "1-Isobutoxypropan-2-ol" "EPA_DSSTox" "CC(C)COCC(C)O" "?" "InChI=1S/C7H16O2/c1-6(2)4-9-5-7(3)8/h6-8H,4-5H2,1-3H3" "MWGRRMQNSQNFID-UHFFFAOYSA-N" FALSE TRUE 4290 3 5 "23444-65-7" NA NA "Public_CrossChecked" "CC(C)=CCC(O)C1=CC(=O)C2=C(C1=O)C(O)=CC=C2O" "?" "InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3" "NEZONWMXZKDMKF-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2345-24-6" "DTXSID30883828" "Propanoic acid, 2-methyl-, (2Z)-3,7-dimethyl-2,6-octadien-1-yl ester" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC(=O)C(C)C" "?" "InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3" "OGJYXQFXLSCKTP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2345-26-8" "DTXSID8051889" "(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate" "EPA_DSSTox" "CC(C)=CCCC(C)=CCOC(=O)C(C)C" "?" "InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3" "OGJYXQFXLSCKTP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2345-38-2" "DTXSID6062335" "Acetic acid, (trimethylsilyl)-" "EPA_DSSTox" "C[Si](C)(C)CC(O)=O" "?" "InChI=1S/C5H12O2Si/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H,6,7)" "JDMMZVAKMAONFU-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "23456-93-1" NA NA "Public_CrossChecked" "CN(C)N=NC1C=CC(I)=CC=1" "?" "InChI=1S/C8H10IN3/c1-12(2)11-10-8-5-3-7(9)4-6-8/h3-6H,1-2H3" "YONGWAYQQVMIBR-UHFFFAOYSA-N" FALSE FALSE 574 3 4 "23477-98-7" NA NA "Public_CrossChecked" "CC1C2CC(C=CC(C)=CCC(O)C=CC(C)=CC(NC(=O)C(C)=O)C(C)(C1=O)C(=O)O2)OC(C)=O |c:5,8,13,16|" "?" "InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8-,12-9-,15-7-,16-13-" "LSNBAGMWJRMBEO-SZIOJBFTSA-N" FALSE TRUE NA 4 5 "23485-79-2" NA NA "Public_CrossChecked" "COC1=CC=C(C=C1)SP(=S)(CCl)OC(C)C" "?" "InChI=1S/C11H16ClO2PS2/c1-9(2)14-15(16,8-12)17-11-6-4-10(13-3)5-7-11/h4-7,9H,8H2,1-3H3" "KNGSGKBPFQPTDE-UHFFFAOYSA-N" FALSE FALSE 108 2 3 "23495-12-7" "DTXSID9047203" "Phenoxyethyl propionate" "EPA_DSSTox" "CCC(=O)OCCOC1C=CC=CC=1" "?" "InChI=1S/C11H14O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3" "FKTSMIXZGPUSJB-UHFFFAOYSA-N" FALSE TRUE 4400 3 5 "23504-07-6" NA NA "Public_CrossChecked" "CNC(=O)OC1C=CC=CC=1N(C)CC#C" "?" "InChI=1S/C12H14N2O2/c1-4-9-14(3)10-7-5-6-8-11(10)16-12(15)13-2/h1,5-8H,9H2,2-3H3,(H,13,15)" "GJYRCEALCUOYBO-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "23505-41-1" "DTXSID5042297" "Pirimiphos-ethyl" "EPA_DSSTox" "CC1C=C(N=C(N=1)N(CC)CC)OP(=S)(OCC)OCC" "?" "InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3" "TZBPRYIIJAJUOY-UHFFFAOYSA-N" FALSE FALSE 140 2 3 "23510-39-6" NA NA "Public_CrossChecked" "CCOP(O)(=O)CCCl" "?" "InChI=1S/C4H10ClO3P/c1-2-8-9(6,7)4-3-5/h2-4H2,1H3,(H,6,7)" "BOEGWRHPJUASPQ-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "2353-45-9" "DTXSID3020673" "FD&C Green No. 3" "EPA_DSSTox" "CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1C=CC(=CC=1)C(C1C=CC(O)=CC=1S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S(O)(=O)=O)CC |c:34,t:41|" "[Na+].[Na+]" "InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p+1" "VVJKKKDJADMKNM-UHFFFAOYSA-O" FALSE TRUE NA 3 5 "2354-61-2" "DTXSID50178122" "Butropipazone" "EPA_DSSTox" "O=C(CCCN1CCN(CC1)C1C=CC=CC=1)C1C=CC(F)=CC=1" "?" "InChI=1S/C20H23FN2O/c21-18-10-8-17(9-11-18)20(24)7-4-12-22-13-15-23(16-14-22)19-5-2-1-3-6-19/h1-3,5-6,8-11H,4,7,12-16H2" "QPHRVUMZLUQZGU-UHFFFAOYSA-N" FALSE FALSE 550 3 4 "23541-50-6" "DTXSID0033382" "Daunomycin hydrochloride" "EPA_DSSTox" "CC(=O)C1(O)CC2C(C(C1)OC1CC(N)C(O)C(C)O1)=C(O)C1=C(C(=O)C3C=CC=C(OC)C=3C1=O)C=2O" "Cl" "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3" "STQGQHZAVUOBTE-UHFFFAOYSA-N" FALSE FALSE 290 2 3 "2355-43-3" "DTXSID00178137" "Benzimidazole, 4,5,6,7-tetrafluoro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC1=C2N=C(NC2=C(F)C(F)=C1F)C(F)(F)F" "?" "InChI=1S/C8HF7N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)" "OEDUVWQRVFPZFW-UHFFFAOYSA-N" TRUE FALSE 3.334 1 1 "23551-91-9" "DTXSID30536680" "2-Aminododecan-1-ol--hydrogen chloride (1/1)" "EPA_DSSTox" "CCCCCCCCCCC(N)CO" "Cl" "InChI=1S/C12H27NO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h12,14H,2-11,13H2,1H3" "VFAALMIZIKQCCB-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "2356-53-8" NA NA "Public_CrossChecked" "FC(F)(F)OC(F)(Cl)C(F)(F)Cl" "?" "InChI=1S/C3Cl2F6O/c4-1(6,7)2(5,8)12-3(9,10)11" "PIHHZNWHYDIJIP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "23560-59-0" "DTXSID5042037" "Heptenophos" "EPA_DSSTox" "COP(=O)(OC1C2CC=CC2C=1Cl)OC" "?" "InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3" "GBAWQJNHVWMTLU-UHFFFAOYSA-N" FALSE FALSE 96 2 3 "23564-06-9" "DTXSID3034531" "Thiophanate" "EPA_DSSTox" "CCOC(=O)NC(=S)NC1C=CC=CC=1NC(=S)NC(=O)OCC" "?" "InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)" "YFNCATAIYKQPOO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "23588-51-4" "DTXSID50389736" "2,2-Dimethyl-3-(morpholin-4-yl)propanal" "EPA_DSSTox" "CC(C)(CN1CCOCC1)C=O" "?" "InChI=1S/C9H17NO2/c1-9(2,8-11)7-10-3-5-12-6-4-10/h8H,3-7H2,1-2H3" "KVOOZKISXYTWCJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "23595-00-8" "DTXSID50178243" "1-(M-trifluoromethylphenyl)-N-nitrosoanthranilic acid" "EPA_DSSTox" "OC(=O)C1C=CC=CC=1N(N=O)C1C=C(C=CC=1)C(F)(F)F" "?" "InChI=1S/C14H9F3N2O3/c15-14(16,17)9-4-3-5-10(8-9)19(18-22)12-7-2-1-6-11(12)13(20)21/h1-8H,(H,20,21)" "BDCPSOSZLWKCJC-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "23609-20-3" "DTXSID90178262" "Cyanoethyl-4-phenetidine" "EPA_DSSTox" "CCOC1C=CC(=CC=1)NCCC#N" "?" "InChI=1S/C11H14N2O/c1-2-14-11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,9H2,1H3" "YVJDQKHVINLCOY-UHFFFAOYSA-N" FALSE TRUE 4600 3 5 "236391-76-7" "DTXSID0051360" "Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester" "EPA_DSSTox" "CC(OC(=O)COC(=O)CC)C1CC(C)(C)CCC1" "?" "InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3" "PDUFSBFWOJELLV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "23651-95-8" "DTXSID6046422" "Droxidopa" "EPA_DSSTox" "NC(C(O)C1C=CC(O)=C(O)C=1)C(O)=O" "?" "InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)" "QXWYKJLNLSIPIN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "23657-27-4" "DTXSID80178332" "4,7-Methanobenzotrithiole, hexahydro-" "EPA_DSSTox" "C1C2CCC1C1SSSC21" "?" "InChI=1S/C7H10S3/c1-2-5-3-4(1)6-7(5)9-10-8-6/h4-7H,1-3H2" "SBQNMCWSECNNTA-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "23672-07-3" "DTXSID0042583" "Levosulpiride" "EPA_DSSTox" "CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(N)(=O)=O" "?" "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)" "BGRJTUBHPOOWDU-UHFFFAOYSA-N" FALSE TRUE 2600 3 5 "23674-86-4" "DTXSID0046773" "Difluprednate" "EPA_DSSTox" "CC(=O)OCC(=O)C1(CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)OC(=O)CCC" "?" "InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3" "WYQPLTPSGFELIB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "23684-11-9" "DTXSID60178350" "Methacrylic acid, ester with isopropyl glycolate" "EPA_DSSTox" "CC(=C)C(=O)OC(=O)COC(C)C" "?" "InChI=1S/C9H14O4/c1-6(2)9(11)13-8(10)5-12-7(3)4/h7H,1,5H2,2-4H3" "OHBMDHCQVRSPBC-UHFFFAOYSA-N" FALSE TRUE 9000 4 5 "23696-28-8" "DTXSID3040726" "Olaquindox" "EPA_DSSTox" "CC1C(C(=O)NCCO)=[N+]([O-])C2C=CC=CC=2[N+]=1[O-]" "?" "InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)" "TURHTASYUMWZCC-UHFFFAOYSA-N" FALSE FALSE 1717 3 4 "2370-13-0" "DTXSID50178364" "1-Hexanol, 2,2-dimethyl-" "EPA_DSSTox" "CCCCC(C)(C)CO" "?" "InChI=1S/C8H18O/c1-4-5-6-8(2,3)7-9/h9H,4-7H2,1-3H3" "GSSDZVRLQDXOPL-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "2372-82-9" "DTXSID3041243" "1,3-Propanediamine, N-(3-aminopropyl)-N-dodecyl-" "EPA_DSSTox" "CCCCCCCCCCCCN(CCCN)CCCN" "?" "InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3" "NYNKJVPRTLBJNQ-UHFFFAOYSA-N" FALSE FALSE 252.3 2 3 "23726-91-2" "DTXSID7051890" "(E)-beta-Damascone" "EPA_DSSTox" "CC1CCCC(C)(C)C=1C(=C)C=CC" "?" "InChI=1S/C14H22/c1-6-8-11(2)13-12(3)9-7-10-14(13,4)5/h6,8H,2,7,9-10H2,1,3-5H3" "XEUHSZMVHNGCKF-UHFFFAOYSA-N" FALSE TRUE 2920 3 5 "2374-14-3" "DTXSID7051892" "2,4,6-Trimethyl-2,4,6-tris(3,3,3-trifluoropropyl)cyclotrisiloxane" "EPA_DSSTox" "C[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1" "?" "InChI=1S/C12H21F9O3Si3/c1-25(7-4-10(13,14)15)22-26(2,8-5-11(16,17)18)24-27(3,23-25)9-6-12(19,20)21/h4-9H2,1-3H3" "URZHQOCYXDNFGN-UHFFFAOYSA-N" FALSE FALSE 180 2 3 "23779-99-9" "DTXSID8057695" "Floctafenine" "EPA_DSSTox" "OCC(O)COC(=O)C1C=CC=CC=1NC1=CC=NC2C(=CC=CC1=2)C(F)(F)F" "?" "InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)" "APQPGQGAWABJLN-UHFFFAOYSA-N" FALSE FALSE 535 3 4 "23793-23-9" "DTXSID20178477" "4-Pyridinemethanol, 3-hydroxy-2-methyl-5-(methylthiomethyl)-, hydrochloride" "EPA_DSSTox" "CC1N=CC(CSC)=C(CO)C=1O" "Cl" "InChI=1S/C9H13NO2S/c1-6-9(12)8(4-11)7(3-10-6)5-13-2/h3,11-12H,4-5H2,1-2H3" "YZCFCAJTKKMAAN-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "2380-63-4" "DTXSID3062362" "1H-Pyrazolo[3,4-d]pyrimidin-4-amine" "EPA_DSSTox" "NC1N=CN=C2NN=CC2=1" "?" "InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)" "LHCPRYRLDOSKHK-UHFFFAOYSA-N" FALSE FALSE 141 2 3 "23828-92-4" "DTXSID2045442" "Ambroxolhydrochloride" "EPA_DSSTox" "NC1C(Br)=CC(Br)=CC=1CNC1CCC(O)CC1" "Cl" "InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2" "JBDGDEWWOUBZPM-UHFFFAOYSA-N" FALSE TRUE 4203 3 5 "23844-24-8" NA NA "Public_CrossChecked" "CC(=O)OC1CC2C3C=C(OC)C(=CC=3CCN2CC1C(=O)N(CC)CC)OC" "?" "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3" "JSZILQVIPPROJI-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "23847-08-7" "DTXSID1044481" "1,1'-Disulfanediyldiazepan-2-one" "EPA_DSSTox" "O=C1CCCCCN1SSN1CCCCCC1=O" "?" "InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2" "LGBYJXBCVZKJBL-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2385-81-1" NA NA "Public_CrossChecked" "CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)C1C=CC=CC=1" "?" "InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3" "NNCOZXNZFLUYGG-UHFFFAOYSA-N" FALSE FALSE 135 2 3 "2385-85-5" "DTXSID7020895" "Mirex" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C2(Cl)C2(Cl)C(Cl)(C3(Cl)C12Cl)C4(Cl)Cl" "?" "InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18" "GVYLCNUFSHDAAW-UHFFFAOYSA-N" FALSE FALSE 235 2 3 "2386-56-3" "DTXSID8062365" "Methanesulfonic acid, potassium salt" "EPA_DSSTox" "CS(O)(=O)=O" "[K+]" "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" "AFVFQIVMOAPDHO-UHFFFAOYSA-N" FALSE TRUE 6170 4 5 "2386-87-0" "DTXSID2027466" "UT-632" "EPA_DSSTox" "O=C(OCC1CC2OC2CC1)C1CC2OC2CC1" "?" "InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2" "YXALYBMHAYZKAP-UHFFFAOYSA-N" FALSE TRUE 4490 3 5 "2387-59-9" "DTXSID9022738" "Carbocysteine" "EPA_DSSTox" "NC(CSCC(O)=O)C(O)=O" "?" "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" "GBFLZEXEOZUWRN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "23887-48-1" NA NA "Public_CrossChecked" "O=C1CCC(N1)C(=O)NC1CC1C1C=CC=CC=1" "?" "InChI=1S/C14H16N2O2/c17-13-7-6-11(15-13)14(18)16-12-8-10(12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,17)(H,16,18)" "UGSLDMJXBQKDCT-UHFFFAOYSA-N" FALSE FALSE 96 2 3 "23903-11-9" "DTXSID70178609" "1-Propanol, 3-((3,3-diphenylpropyl)methylamino)-, hydrochloride" "EPA_DSSTox" "CN(CCCO)CCC(C1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C19H25NO/c1-20(14-8-16-21)15-13-19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19,21H,8,13-16H2,1H3" "XDMUMVWBXZKTQI-UHFFFAOYSA-N" FALSE FALSE 1400 3 4 "2391-03-9" "DTXSID6047818" "Dexbrompheniramine maleate" "EPA_DSSTox" "CN(C)CCC(C1C=CC=CN=1)C1C=CC(Br)=CC=1" "C(/C=C\C(=O)O)(=O)O" "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3" "ZDIGNSYAACHWNL-UHFFFAOYSA-N" FALSE FALSE 191 2 3 "239110-15-7" "DTXSID7034624" "Fluopicolide" "EPA_DSSTox" "O=C(NCC1=NC=C(C=C1Cl)C(F)(F)F)C1C(Cl)=CC=CC=1Cl" "?" "InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)" "GBOYJIHYACSLGN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "23915-26-6" NA NA "Public_CrossChecked" "OC1(C2C=CC=CC=2C2=NCCN12)C1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C16H12Cl2N2O/c17-13-6-5-10(9-14(13)18)16(21)12-4-2-1-3-11(12)15-19-7-8-20(15)16/h1-6,9,21H,7-8H2" "HIXQQSRYYLKPER-UHFFFAOYSA-N" FALSE FALSE 353 2 4 "23915-73-3" NA NA "Public_CrossChecked" "CC1OC2C=CC=CC=2CC1N(C)C" "?" "InChI=1S/C12H17NO/c1-9-11(13(2)3)8-10-6-4-5-7-12(10)14-9/h4-7,9,11H,8H2,1-3H3" "FDJAKSHVOONYHX-UHFFFAOYSA-N" FALSE FALSE 812 3 4 "23930-19-0" "DTXSID9022576" "Alphaxalone" "EPA_DSSTox" "CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C" "?" "InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3" "DUHUCHOQIDJXAT-UHFFFAOYSA-N" FALSE FALSE 297 2 3 "23947-60-6" "DTXSID6041927" "Ethirimol" "EPA_DSSTox" "CC1N=C(NCC)N=C(O)C=1CCCC" "?" "InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)" "BBXXLROWFHWFQY-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "2396-63-6" "DTXSID2062373" "1,6-Heptadiyne" "EPA_DSSTox" "C#CCCCC#C" "?" "InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2" "RSPZSDWVQWRAEF-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "23960-07-8" NA NA "Public_CrossChecked" "CC(=C)C(CC=C(C)C)COC(=O)C=C(C)C" "?" "InChI=1S/C15H24O2/c1-11(2)7-8-14(13(5)6)10-17-15(16)9-12(3)4/h7,9,14H,5,8,10H2,1-4,6H3" "STLUIDJQVVNOAV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2398-96-1" "DTXSID3042477" "Tolnaftate" "EPA_DSSTox" "CC1C=C(C=CC=1)N(C)C(=S)OC1=CC2C=CC=CC=2C=C1" "?" "InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3" "FUSNMLFNXJSCDI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2399-85-1" "DTXSID1062380" "Glycine, N,N-bis(carboxymethyl)-, tripotassium salt" "EPA_DSSTox" "OC(=O)CN(CC(O)=O)CC(O)=O" "[K+].[K+].[K+]" "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)" "MGFYIUFZLHCRTH-UHFFFAOYSA-N" FALSE FALSE 1220 3 4 "23996-53-4" "DTXSID50339610" "3-(1H-Imidazol-1-yl)propanenitrile" "EPA_DSSTox" "N#CCCN1C=NC=C1" "?" "InChI=1S/C6H7N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1,4H2" "XEQIISVRKIKCLQ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "24017-17-2" NA NA "Public_CrossChecked" "CCCOP(=S)(CC)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C14H18NO3PS2/c1-3-9-18-19(20,4-2)21-10-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3" "BUMOPTXDSVHHRB-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "24017-18-3" NA NA "Public_CrossChecked" "CC(C)COP(C)(=S)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C14H18NO3PS2/c1-10(2)8-18-19(3,20)21-9-15-13(16)11-6-4-5-7-12(11)14(15)17/h4-7,10H,8-9H2,1-3H3" "OGDPHEQKSQMITI-UHFFFAOYSA-N" TRUE FALSE 37 1 2 "24017-24-1" NA NA "Public_CrossChecked" "CCP(=S)(OCC)SCN1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C13H16NO3PS2/c1-3-17-18(19,4-2)20-9-14-12(15)10-7-5-6-8-11(10)13(14)16/h5-8H,3-4,9H2,1-2H3" "MRNTWTRUPWODMD-UHFFFAOYSA-N" TRUE FALSE 14 1 2 "24017-47-8" "DTXSID9037612" "Triazophos" "EPA_DSSTox" "CCOP(=S)(OC1=NN(C=N1)C1C=CC=CC=1)OCC" "?" "InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3" "AMFGTOFWMRQMEM-UHFFFAOYSA-N" FALSE FALSE 57 2 3 "2402-58-6" NA NA "Public_CrossChecked" "CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC" "?" "InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3" "HEJZJSIRBLOWPD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "24031-96-7" "DTXSID00178778" "1,4-Dithiepan-6-one, O-((methylamino)carbonyl)oxime" "EPA_DSSTox" "CNC(=O)ON=C1CSCCSC1" "?" "InChI=1S/C7H12N2O2S2/c1-8-7(10)11-9-6-4-12-2-3-13-5-6/h2-5H2,1H3,(H,8,10)" "BAOASBHKXVPXGC-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "2404-05-9" "DTXSID90178782" "Phosphorothioic acid, O,O-diethyl S-methyl ester" "EPA_DSSTox" "CSP(=O)(OCC)OCC" "?" "InChI=1S/C5H13O3PS/c1-4-7-9(6,10-3)8-5-2/h4-5H2,1-3H3" "GWEDODYYNURODY-UHFFFAOYSA-N" TRUE FALSE 47.1 1 2 "2404-78-6" "DTXSID30178786" "O,S,S-Triethyl phosphorodithioate" "EPA_DSSTox" "CCOP(=O)(SCC)SCC" "?" "InChI=1S/C6H15O2PS2/c1-4-8-9(7,10-5-2)11-6-3/h4-6H2,1-3H3" "MKNAVGOWTFZJBQ-UHFFFAOYSA-N" FALSE FALSE 140 2 3 "240494-70-6" "DTXSID4034738" "Metofluthrin" "EPA_DSSTox" "COCC1=C(F)C(F)=C(COC(=O)C2C(C=CC)C2(C)C)C(F)=C1F" "?" "InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3" "KVIZNNVXXNFLMU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "24050-58-6" NA NA "Public_CrossChecked" "COC1C=C(C=C(OC)C=1OC)C(=O)OCCCNCCC(C1C=CC=CC=1)C1C=CC=CC=1" "[Cl-]" "InChI=1S/C28H33NO5/c1-31-25-19-23(20-26(32-2)27(25)33-3)28(30)34-18-10-16-29-17-15-24(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,19-20,24,29H,10,15-18H2,1-3H3" "IFYJCDHOWBSELI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2407-68-3" NA NA "Public_CrossChecked" "CN(C)C=CC#N" "?" "InChI=1S/C5H8N2/c1-7(2)5-3-4-6/h3,5H,1-2H3" "ZKKBIZXAEDFPNL-UHFFFAOYSA-N" FALSE FALSE 946 3 4 "24082-36-8" "DTXSID20178811" "Phosphinic amide, diphenyl-N-triphenylphosphoranylidene-" "EPA_DSSTox" "C1=CC=CC=C1P(=NP(C1C=CC=CC=1)C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C30H25NP2/c1-6-16-26(17-7-1)32(27-18-8-2-9-19-27)31-33(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H" "WEYWXVVBIMUJMS-UHFFFAOYSA-N" FALSE TRUE 6480 4 5 "24089-00-7" "DTXSID40865135" "1-Octen-3-ol, 3-methyl-" "EPA_DSSTox" "CCCCCC(C)(O)C=C" "?" "InChI=1S/C9H18O/c1-4-6-7-8-9(3,10)5-2/h5,10H,2,4,6-8H2,1,3H3" "DRKRLMZMGTWUSQ-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "2409-19-0" "DTXSID60178815" "Fluorene-9,9-(bis)propylamine" "EPA_DSSTox" "NCCCC1(CCCN)C2C=CC=CC=2C2C=CC=CC1=2" "?" "InChI=1S/C19H24N2/c20-13-5-11-19(12-6-14-21)17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10H,5-6,11-14,20-21H2" "YREZIWUCYDRMPK-UHFFFAOYSA-N" FALSE FALSE 620 3 4 "24096-53-5" "DTXSID70178821" "N-(3,5-Dichlorophenyl)succinimide" "EPA_DSSTox" "O=C1CCC(=O)N1C1C=C(Cl)C=C(Cl)C=1" "?" "InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2" "CFZLNRGUBAVQNO-UHFFFAOYSA-N" FALSE FALSE 890 3 4 "2413-38-9" "DTXSID9058737" "Flupentixol dihydrochloride" "EPA_DSSTox" "OCCN1CCN(CCC=C2C3C=CC=CC=3SC3C=CC(=CC=32)C(F)(F)F)CC1" "Cl.Cl" "InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2" "NJMYODHXAKYRHW-UHFFFAOYSA-N" FALSE FALSE 791 3 4 "24140-98-5" "DTXSID6042571" "2-Chloro-11-(4-methylpiperazino)dibenz[b,f]oxepin maleate" "EPA_DSSTox" "CN1CCN(CC1)C1=CC2C=CC=CC=2OC2C=CC(Cl)=CC=21" "C(/C=C\C(=O)O)(=O)O" "InChI=1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3" "OTKUTGIVEREJLL-UHFFFAOYSA-N" FALSE FALSE 231 2 3 "24141-01-3" NA NA "Public_CrossChecked" "CN1CCN(CC1)C1=CC2C=CC=CC=2OC2=CC=C(C=C12)OC" "C(=C/C(=O)[O-])/C(=O)O" "InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3" "GXGQMMZHTFRNBT-UHFFFAOYSA-N" FALSE FALSE 822 3 4 "24143-17-7" "DTXSID5023401" "Oxazolam" "EPA_DSSTox" "CC1CN2CC(=O)NC3C=CC(Cl)=CC=3C2(O1)C1C=CC=CC=1" "?" "InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)" "VCCZBYPHZRWKFY-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "24151-93-7" "DTXSID8058031" "Piperophos" "EPA_DSSTox" "CC1CCCCN1C(=O)CSP(=S)(OCCC)OCCC" "?" "InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3" "UNLYSVIDNRIVFJ-UHFFFAOYSA-N" FALSE FALSE 324 2 4 "24166-13-0" "DTXSID0022854" "Cloxazolam" "EPA_DSSTox" "O=C1CN2CCOC2(C2C=C(Cl)C=CC=2N1)C1C=CC=CC=1Cl" "?" "InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)" "ZIXNZOBDFKSQTC-UHFFFAOYSA-N" FALSE FALSE 1780 3 4 "24168-96-5" NA NA "Public_CrossChecked" "ClC1C=CC=C(Cl)C=1COC(CN1C=NC=C1)C1C=CC(Cl)=CC=1Cl" "[N+](=O)(O)[O-]" "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2" "MPIPASJGOJYODL-UHFFFAOYSA-N" FALSE TRUE 5600 4 5 "24169-02-6" "DTXSID6025226" "Econazole nitrate" "EPA_DSSTox" "ClC1=CC(Cl)=C(C=C1)C(CN1C=NC=C1)OCC1C=CC(Cl)=CC=1" "O[N+]([O-])=O" "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2" "LEZWWPYKPKIXLL-UHFFFAOYSA-N" FALSE FALSE 668 3 4 "2418-14-6" "DTXSID10859324" "2,3-Dimercaptobutanedioic acid" "EPA_DSSTox" "OC(=O)C(S)C(S)C(O)=O" "?" "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)" "ACTRVOBWPAIOHC-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "24199-46-0" "DTXSID4066967" "5-Octen-2-one, 6-methyl-" "EPA_DSSTox" "CCC(C)=CCCC(C)=O" "?" "InChI=1S/C9H16O/c1-4-8(2)6-5-7-9(3)10/h6H,4-5,7H2,1-3H3" "SAXWRVSDVXCTEL-UHFFFAOYSA-N" FALSE TRUE 3570 3 5 "2420-17-9" NA NA "Public_CrossChecked" "OC1C=CC(=CC=1)C1NC(=O)NC1=O" "?" "InChI=1S/C9H8N2O3/c12-6-3-1-5(2-4-6)7-8(13)11-9(14)10-7/h1-4,7,12H,(H2,10,11,13,14)" "UMTNMIARZPDSDI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "24201-58-9" "DTXSID4041369" "2,4-Oxazolidinedione, 3-(3,4-dichlorophenyl)-5,5-dimethyl-" "EPA_DSSTox" "CC1(C)OC(=O)N(C2C=C(Cl)C=C(Cl)C=2)C1=O" "?" "InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3" "JDZSMXLTQNHBRF-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "24207-38-3" "DTXSID30178903" "Salicylic acid ethanolamide" "EPA_DSSTox" "OC1C=CC=CC=1C(=O)NCCO" "?" "InChI=1S/C9H11NO3/c11-6-5-10-9(13)7-3-1-2-4-8(7)12/h1-4,11-12H,5-6H2,(H,10,13)" "NCPLWPQEVIBZKJ-UHFFFAOYSA-N" FALSE TRUE 4300 3 5 "24219-97-4" "DTXSID6023317" "Mianserin" "EPA_DSSTox" "CN1CCN2C(C1)C1=CC=CC=C1CC1C=CC=CC2=1" "?" "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3" "UEQUQVLFIPOEMF-UHFFFAOYSA-N" FALSE FALSE 925 3 4 "2422-90-4" "DTXSID80178918" "Urea, 1-dodecyl-2-thio-" "EPA_DSSTox" "CCCCCCCCCCCCNC(N)=S" "?" "InChI=1S/C13H28N2S/c1-2-3-4-5-6-7-8-9-10-11-12-15-13(14)16/h2-12H2,1H3,(H3,14,15,16)" "PSYDSRLQABJJAD-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "2423-66-7" "DTXSID8046165" "Quindoxin" "EPA_DSSTox" "[O-][N+]1=CC=[N+]([O-])C2C=CC=CC1=2" "?" "InChI=1S/C8H6N2O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H" "CKIHZSGJPSDCNC-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "24237-54-5" "DTXSID9023677" "Tinoridine" "EPA_DSSTox" "CCOC(=O)C1=C(N)SC2CN(CC3C=CC=CC=3)CCC=21" "?" "InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3" "PFENFDGYVLAFBR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2425-06-1" "DTXSID4020242" "Captafol" "EPA_DSSTox" "O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl" "?" "InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2" "JHRWWRDRBPCWTF-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "2425-10-7" "DTXSID3058032" "Xylylcarb" "EPA_DSSTox" "CC1=CC(=CC=C1C)OC(=O)NC" "?" "InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)" "WCJYTPVNMWIZCG-UHFFFAOYSA-N" FALSE FALSE 290 2 3 "2425-15-2" "DTXSID50178945" "Fenitrothion ethyl" "EPA_DSSTox" "CC1C=C(C=CC=1[N+]([O-])=O)OP(=S)(OCC)OCC" "?" "InChI=1S/C11H16NO5PS/c1-4-15-18(19,16-5-2)17-10-6-7-11(12(13)14)9(3)8-10/h6-8H,4-5H2,1-3H3" "QFGYPXDTZBTYRJ-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "2425-19-6" NA NA "Public_CrossChecked" "CCOP(=S)(CCl)OC1C=CC(=CC=1)[N+]([O-])=O" "?" "InChI=1S/C9H11ClNO4PS/c1-2-14-16(17,7-10)15-9-5-3-8(4-6-9)11(12)13/h3-6H,2,7H2,1H3" "IDSATHNHWPBOFA-UHFFFAOYSA-N" FALSE FALSE 127 2 3 "2425-25-4" "DTXSID8041581" "Acetoxon" "EPA_DSSTox" "CCOC(=O)CSP(=O)(OCC)OCC" "?" "InChI=1S/C8H17O5PS/c1-4-11-8(9)7-15-14(10,12-5-2)13-6-3/h4-7H2,1-3H3" "ZRCQYAQOWIQUBA-UHFFFAOYSA-N" TRUE FALSE 45 1 2 "2425-66-3" "DTXSID6041264" "1-Chloro-2-nitropropane" "EPA_DSSTox" "CC(CCl)[N+]([O-])=O" "?" "InChI=1S/C3H6ClNO2/c1-3(2-4)5(6)7/h3H,2H2,1H3" "FPJNQQRSBJPGHM-UHFFFAOYSA-N" FALSE FALSE 197 2 3 "2425-79-8" "DTXSID7024667" "1,4-Butanediol diglycidyl ether" "EPA_DSSTox" "C(OCCCCOCC1CO1)C1CO1" "?" "InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2" "SHKUUQIDMUMQQK-UHFFFAOYSA-N" FALSE FALSE 1134 3 4 "2426-08-6" "DTXSID9024691" "Butyl glycidyl ether" "EPA_DSSTox" "CCCCOCC1CO1" "?" "InChI=1S/C7H14O2/c1-2-3-4-8-5-7-6-9-7/h7H,2-6H2,1H3" "YSUQLAYJZDEMOT-UHFFFAOYSA-N" FALSE FALSE 1660 3 4 "2426-54-2" "DTXSID4051900" "2-(Diethylamino)ethyl acrylate" "EPA_DSSTox" "CCN(CCOC(=O)C=C)CC" "?" "InChI=1S/C9H17NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4H,1,5-8H2,2-3H3" "QHVBLSNVXDSMEB-UHFFFAOYSA-N" FALSE FALSE 770 3 4 "24268-89-1" NA NA "Public_CrossChecked" "CN(C)CCC[n]1c2cccc(c2c(=O)c2ccccc12)[N+]([O-])=O" "?" "InChI=1S/C18H19N3O3/c1-19(2)11-6-12-20-14-8-4-3-7-13(14)18(22)17-15(20)9-5-10-16(17)21(23)24/h3-5,7-10H,6,11-12H2,1-2H3" "YQXLLRDBDNSHGZ-UHFFFAOYSA-N" FALSE FALSE 53.3 2 3 "2428-04-8" "DTXSID6062410" "1,3,5-Triazine-2,4,6-triamine, N,N,N',N',N'',N''-hexachloro-" "EPA_DSSTox" "ClN(Cl)C1N=C(N=C(N=1)N(Cl)Cl)N(Cl)Cl" "?" "InChI=1S/C3Cl6N6/c4-13(5)1-10-2(14(6)7)12-3(11-1)15(8)9" "VCBRTBDPBXCBOR-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "24280-93-1" "DTXSID4041070" "Mycophenolic acid" "EPA_DSSTox" "COC1=C(CC=C(C)CCC(O)=O)C(O)=C2C(COC2=O)=C1C" "?" "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)" "HPNSFSBZBAHARI-UHFFFAOYSA-N" FALSE FALSE 352 2 4 "24283-57-6" "DTXSID30179016" "3-Biphenylcarboxy-o-toluidide, 4',5-dichloro-4''-fluoro-2-hydroxy-" "EPA_DSSTox" "CC1C=C(F)C=CC=1NC(=O)C1=CC(Cl)=CC(=C1O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C20H14Cl2FNO2/c1-11-8-15(23)6-7-18(11)24-20(26)17-10-14(22)9-16(19(17)25)12-2-4-13(21)5-3-12/h2-10,25H,1H3,(H,24,26)" "VNFHIWMRMGFNHS-UHFFFAOYSA-N" FALSE TRUE 2510 3 5 "2429-73-4" "DTXSID6025191" "C.I. Direct Blue 2" "EPA_DSSTox" "NC1=CC(=CC2C=C(C(N=NC3C=CC(=CC=3)C3C=CC(=CC=3)N=NC3C(=CC4=CC=C(N)C=C4C=3O)S(O)(=O)=O)=C(O)C1=2)S(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C32H24N6O11S3/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)" "JDKKCKKFTIMFFD-UHFFFAOYSA-N" FALSE TRUE 6450 4 5 "2429-82-5" "DTXSID6025199" "C.I. Direct brown 2" "EPA_DSSTox" "NC1=CC2C(=CC(=C(N=NC3C=CC(=CC=3)C3C=CC(=CC=3)N=NC3=CC(=C(O)C=C3)C(O)=O)C=2O)S(O)(=O)=O)C=C1" "[Na+].[Na+]" "InChI=1S/C29H21N5O7S/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41)" "IRGWFPQSVKCDEC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2429-84-7" "DTXSID6062414" "C.I. Direct Red 1, disodium salt" "EPA_DSSTox" "NC1C=CC2C=C(C=C(O)C=2C=1N=NC1C=CC(=CC=1)C1C=CC(=CC=1)N=NC1=CC(=C(O)C=C1)C(O)=O)S(O)(=O)=O" "[Na+].[Na+]" "InChI=1S/C29H21N5O7S/c30-24-11-5-18-13-22(42(39,40)41)15-26(36)27(18)28(24)34-32-20-8-3-17(4-9-20)16-1-6-19(7-2-16)31-33-21-10-12-25(35)23(14-21)29(37)38/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41)" "OKRYVJRSHSURIS-UHFFFAOYSA-N" FALSE TRUE 22400 4 5 "2430-22-0" "DTXSID2058675" "7-Methyl-1-octanol" "EPA_DSSTox" "CC(C)CCCCCCO" "?" "InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3" "QDTDKYHPHANITQ-UHFFFAOYSA-N" FALSE TRUE 2980 3 5 "2430-27-5" "DTXSID1023734" "Valpromide" "EPA_DSSTox" "CCCC(CCC)C(N)=O" "?" "InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)" "OMOMUFTZPTXCHP-UHFFFAOYSA-N" FALSE FALSE 890 3 4 "24303-87-5" "DTXSID30179036" "Phosphorothioic acid, O,O'-(thiobis(2-methyl-p-phenylene)) O,O,O',O'-tetramethyl ester" "EPA_DSSTox" "CC1C=C(C=CC=1OP(=S)(OC)OC)SC1=CC(C)=C(C=C1)OP(=S)(OC)OC" "?" "InChI=1S/C18H24O6P2S3/c1-13-11-15(7-9-17(13)23-25(27,19-3)20-4)29-16-8-10-18(14(2)12-16)24-26(28,21-5)22-6/h7-12H,1-6H3" "HYBSJHXLNIXJPO-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "24304-50-5" "DTXSID90179037" "N,N'-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide)" "EPA_DSSTox" "CC1C=C(NC(=O)CC(C)=O)C(C)=CC=1NC(=O)CC(C)=O" "?" "InChI=1S/C16H20N2O4/c1-9-5-14(18-16(22)8-12(4)20)10(2)6-13(9)17-15(21)7-11(3)19/h5-6H,7-8H2,1-4H3,(H,17,21)(H,18,22)" "NPISXGVUUHHCHZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2431-96-1" "DTXSID00179048" "N,N-Diethylphenylacetamide" "EPA_DSSTox" "CCN(CC)C(=O)CC1C=CC=CC=1" "?" "InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3" "UXDAWVUDZLBBAM-UHFFFAOYSA-N" FALSE FALSE 825 3 4 "24312-44-5" "DTXSID30179056" "Acetamide, N-(p-bromobenzyl)-2-fluoro-" "EPA_DSSTox" "O=C(CF)NCC1=CC=C(Br)C=C1" "?" "InChI=1S/C9H9BrFNO/c10-8-3-1-7(2-4-8)6-12-9(13)5-11/h1-4H,5-6H2,(H,12,13)" "ZRGCGXABDWGNHA-UHFFFAOYSA-N" FALSE FALSE 410 2 4 "2432-74-8" "DTXSID6062416" "Hexanenitrile, 6-amino-" "EPA_DSSTox" "NCCCCCC#N" "?" "InChI=1S/C6H12N2/c7-5-3-1-2-4-6-8/h1-5,7H2" "KBMSFJFLSXLIDJ-UHFFFAOYSA-N" FALSE FALSE 820 3 4 "2435-16-7" "DTXSID9051901" "2-Heptyltetrahydrofuran" "EPA_DSSTox" "CCCCCCCC1CCCO1" "?" "InChI=1S/C11H22O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h11H,2-10H2,1H3" "VBQKNJGYWOBPMY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "24353-58-0" "DTXSID2041836" "Delachlor" "EPA_DSSTox" "CC1C=CC=C(C)C=1N(COCC(C)C)C(=O)CCl" "?" "InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3" "BIQOEDQVNIYWPQ-UHFFFAOYSA-N" FALSE FALSE 1775 3 4 "24353-61-5" "DTXSID7042063" "Isocarbophos" "EPA_DSSTox" "COP(N)(=S)OC1C=CC=CC=1C(=O)OC(C)C" "?" "InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)" "YFVOXLJXJBQDEF-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "24356-60-3" "DTXSID7045574" "Cephapirin sodium" "EPA_DSSTox" "CC(=O)OCC1CSC2C(NC(=O)CSC3C=CN=CC=3)C(=O)N2C=1C(O)=O" "[Na+]" "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)" "UQLLWWBDSUHNEB-UHFFFAOYSA-N" FALSE TRUE 16356 4 5 "2436-90-0" "DTXSID8029234" "3,7-Dimethylocta-1,6-diene" "EPA_DSSTox" "CC(CCC=C(C)C)C=C" "?" "InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3" "FUDNBFMOXDUIIE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "24365-47-7" "DTXSID1020776" "Leupeptin" "EPA_DSSTox" "[H]/N=C(\N)/NCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O" "?" "InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)" "GDBQQVLCIARPGH-UHFFFAOYSA-N" FALSE FALSE 720 3 4 "2438-38-2" "DTXSID80179127" "Cyclohexanesulfonamide" "EPA_DSSTox" "NS(=O)(=O)C1CCCCC1" "?" "InChI=1S/C6H13NO2S/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)" "AAYHAFZXFMIUSN-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "2438-72-4" "DTXSID7045368" "Bufexamac" "EPA_DSSTox" "CCCCOC1C=CC(CC(=O)NO)=CC=1" "?" "InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)" "MXJWRABVEGLYDG-UHFFFAOYSA-N" FALSE TRUE 3370 3 5 "2438-88-2" "DTXSID2021313" "2,3,5,6-Tetrachloro-4-nitroanisole" "EPA_DSSTox" "COC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)[N+]([O-])=O" "?" "InChI=1S/C7H3Cl4NO3/c1-15-7-4(10)2(8)6(12(13)14)3(9)5(7)11/h1H3" "BGPPUXMKKQMWLV-UHFFFAOYSA-N" FALSE FALSE 260 2 3 "24380-85-6" NA NA "Public_CrossChecked" "CNC(=O)OC1C=CC=CC=1C1OC(C)C(C)O1" "?" "InChI=1S/C13H17NO4/c1-8-9(2)17-12(16-8)10-6-4-5-7-11(10)18-13(15)14-3/h4-9,12H,1-3H3,(H,14,15)" "KHOCVCJZJLCLGP-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "24380-86-7" NA NA "Public_CrossChecked" "CNC(=O)OC1C=CC=CC=1C1OC(C)C(C)O1" "?" "InChI=1S/C13H17NO4/c1-8-9(2)17-12(16-8)10-6-4-5-7-11(10)18-13(15)14-3/h4-9,12H,1-3H3,(H,14,15)" "KHOCVCJZJLCLGP-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "24381-37-1" "DTXSID70179131" "Benzo(c)phenanthridine, 4b,5,6,10b,11,12-hexahydro-5-methyl-, trans-" "EPA_DSSTox" "CN1CC2C=CC=CC=2C2CCC3C=CC=CC=3C12" "?" "InChI=1S/C18H19N/c1-19-12-14-7-3-4-8-15(14)17-11-10-13-6-2-5-9-16(13)18(17)19/h2-9,17-18H,10-12H2,1H3" "RKUPAUHKGCQAHB-UHFFFAOYSA-N" FALSE FALSE 1005 3 4 "24382-04-5" "DTXSID4020793" "Malonaldehyde, sodium salt" "EPA_DSSTox" "OC=CC=O" "[Na+]" "InChI=1S/C3H4O2/c4-2-1-3-5/h1-4H" "GMSHJLUJOABYOM-UHFFFAOYSA-N" FALSE FALSE 824 3 4 "2439-10-3" "DTXSID3020548" "Dodine" "EPA_DSSTox" "[H]/N=C(\N)/NCCCCCCCCCCCC" "CC(=O)O" "InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)" "HILAYQUKKYWPJW-UHFFFAOYSA-N" FALSE FALSE 566 3 4 "2439-35-2" "DTXSID5025100" "2-(Dimethylamino)ethyl acrylate" "EPA_DSSTox" "CN(C)CCOC(=O)C=C" "?" "InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3" "DPBJAVGHACCNRL-UHFFFAOYSA-N" FALSE FALSE 455 2 4 "2439-99-8" "DTXSID2044557" "Glyphosine" "EPA_DSSTox" "OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O" "?" "InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)" "OXHDYFKENBXUEM-UHFFFAOYSA-N" FALSE TRUE 3925 3 5 "243973-20-8" "DTXSID8034823" "Pinoxaden" "EPA_DSSTox" "CC1C=C(CC)C(=C(CC)C=1)C1C(=O)N2CCOCCN2C=1OC(=O)C(C)(C)C" "?" "InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3" "MGOHCFMYLBAPRN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2441-41-0" "DTXSID40179163" "N-Palmitoylglycine" "EPA_DSSTox" "CCCCCCCCCCCCCCCC(=O)NCC(O)=O" "?" "InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)" "KVTFEOAKFFQCCX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2442-10-6" "DTXSID9051903" "Oct-1-en-3-yl acetate" "EPA_DSSTox" "CCCCCC(C=C)OC(C)=O" "?" "InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3" "DOJDQRFOTHOBEK-UHFFFAOYSA-N" FALSE FALSE 850 3 4 "2444-90-8" "DTXSID0027480" "Phenol, 4,4'-(1-methylethylidene)bis-, disodium salt" "EPA_DSSTox" "CC(C)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1" "[Na+].[Na+]" "InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3" "IISBACLAFKSPIT-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "24441-47-2" NA NA "Public_CrossChecked" "CC1C=CC(=CC=1)SP(=S)(CCl)OCC" "?" "InChI=1S/C10H14ClOPS2/c1-3-12-13(14,8-11)15-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3" "KSILONBFKOHCMN-UHFFFAOYSA-N" FALSE FALSE 336 2 4 "24441-57-4" NA NA "Public_CrossChecked" "CC(C)OP(=S)(CCl)SC1C=CC(Br)=CC=1" "?" "InChI=1S/C10H13BrClOPS2/c1-8(2)13-14(15,7-12)16-10-5-3-9(11)4-6-10/h3-6,8H,7H2,1-2H3" "CGTRGCRJUUAHGF-UHFFFAOYSA-N" TRUE FALSE 23 1 2 "2445-76-3" "DTXSID5047582" "Hexyl propanoate" "EPA_DSSTox" "CCCCCCOC(=O)CC" "?" "InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3" "GOKKOFHHJFGZHW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2445-83-2" "DTXSID0062424" "2H-1-Benzopyran-2-one, 7-methyl-" "EPA_DSSTox" "CC1C=C2OC(=O)C=CC2=CC=1" "?" "InChI=1S/C10H8O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h2-6H,1H3" "DLHXRDUXNVEIEY-UHFFFAOYSA-N" FALSE TRUE 3800 3 5 "24458-48-8" "DTXSID6066993" "N-(2-Methyl-2-nitropropyl)-4-nitrosoaniline" "EPA_DSSTox" "CC(C)(CNC1C=CC(=CC=1)N=O)[N+]([O-])=O" "?" "InChI=1S/C10H13N3O3/c1-10(2,13(15)16)7-11-8-3-5-9(12-14)6-4-8/h3-6,11H,7H2,1-2H3" "HGAHFVOTRBLLFI-UHFFFAOYSA-N" FALSE TRUE 2730 3 5 "24468-13-1" "DTXSID2027832" "Carbonochloridic acid, 2-ethylhexyl ester" "EPA_DSSTox" "CCCCC(COC(=O)Cl)CC" "?" "InChI=1S/C9H17ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3" "RTGLJCSUKOLTEM-UHFFFAOYSA-N" FALSE TRUE 5420 4 5 "2447-54-3" "DTXSID0045204" "Sanguinarine" "EPA_DSSTox" "C[N+]1=CC2C3OCOC=3C=CC=2C2C=CC3C=C4OCOC4=CC=3C1=2" "?" "InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1" "INVGWHRKADIJHF-UHFFFAOYSA-N" FALSE FALSE 1660 3 4 "24473-06-1" "DTXSID4051906" "1-(4-Chlorophenoxy)-3,3-dimethylbutan-2-one" "EPA_DSSTox" "CC(C)(C)C(=O)COC1C=CC(Cl)=CC=1" "?" "InChI=1S/C12H15ClO2/c1-12(2,3)11(14)8-15-10-6-4-9(13)5-7-10/h4-7H,8H2,1-3H3" "WISVKXCNQOLCJL-UHFFFAOYSA-N" FALSE TRUE 4650 3 5 "244761-29-3" NA NA "Public_CrossChecked" "O=C1O[B-]2(OC1=O)OC(=O)C(=O)O2" "[Li+]" "InChI=1S/C4BO8/c6-1-2(7)11-5(10-1)12-3(8)4(9)13-5/q-1" "IKHPCVLSMLIHHR-UHFFFAOYSA-N" FALSE FALSE 175 2 3 "2448-68-2" "DTXSID6046505" "Pipamperone dihydrochloride" "EPA_DSSTox" "NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1" "Cl.Cl" "InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)" "AXKPFOAXAHJUAG-UHFFFAOYSA-N" FALSE FALSE 1120 3 4 "2449-49-2" NA NA "Public_CrossChecked" "CC(C1C=CC=CC=1)N(C)C" "?" "InChI=1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3" "BVURNMLGDQYNAF-UHFFFAOYSA-N" FALSE FALSE 420 2 4 "2451-62-9" "DTXSID4026262" "Triglycidyl isocyanurate" "EPA_DSSTox" "O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1" "?" "InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2" "OUPZKGBUJRBPGC-UHFFFAOYSA-N" FALSE FALSE 221.5 2 3 "2451-86-7" "DTXSID10873949" "Propane-1,3-diyl dibenzoate" "EPA_DSSTox" "O=C(OCCCOC(=O)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C17H16O4/c18-16(14-8-3-1-4-9-14)20-12-7-13-21-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2" "SSEOOCRUUJYCKA-UHFFFAOYSA-N" FALSE TRUE 24000 4 5 "2452-94-0" "DTXSID30179273" "Benzenamine, N-((diethoxymethylsilyl)methyl)-" "EPA_DSSTox" "CCOC(OCC)[SiH2]CNC1C=CC=CC=1" "?" "InChI=1S/C12H21NO2Si/c1-3-14-12(15-4-2)16-10-13-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,16H2,1-2H3" "WJHZFMFUYKIGTI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "24526-64-5" "DTXSID0023377" "Nomifensine" "EPA_DSSTox" "CN1CC2=C(N)C=CC=C2C(C1)C1C=CC=CC=1" "?" "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3" "XXPANQJNYNUNES-UHFFFAOYSA-N" FALSE FALSE 267 2 3 "24536-75-2" NA NA "Public_CrossChecked" "CCOC(=O)CN1CCN(CC1)C(=O)C=CC1=CC(OC)=C(OC)C(=C1)OC" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3" "XDUOTWNXVDBCDY-UHFFFAOYSA-N" FALSE TRUE 4190 3 5 "24565-13-7" "DTXSID0067000" "C.I. Fluorescent Brightener 208" "EPA_DSSTox" "CCNC1=NC(NC2C=C(C(C=CC3C=CC(=CC=3S(O)(=O)=O)NC3=NC(NC4C=CC=CC=4)=NC(NCC)=N3)=CC=2)S(O)(=O)=O)=NC(NC2C=CC=CC=2)=N1" "[Na+].[Na+]" "InChI=1S/C36H36N12O6S2/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)" "HCPYVPARJNWQLE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "24598-73-0" "DTXSID0067004" "4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, monopotassium salt" "EPA_DSSTox" "OC1N=C(C=C(O)N=1)C(O)=O" "[K+]" "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)" "PXQPEWDEAKTCGB-UHFFFAOYSA-N" FALSE TRUE 10900 4 5 "24600-36-0" "DTXSID6048759" "Fominoben hydrochloride" "EPA_DSSTox" "CN(CC1C(Cl)=CC=CC=1NC(=O)C1C=CC=CC=1)CC(=O)N1CCOCC1" "Cl" "InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)" "KSNNEUZOAFRTDS-UHFFFAOYSA-N" FALSE TRUE 4200 3 5 "2461-15-6" "DTXSID6025301" "2-Ethylhexyl glycidyl ether" "EPA_DSSTox" "CCC(COCC1CO1)CCCC" "?" "InChI=1S/C11H22O2/c1-3-5-6-10(4-2)7-12-8-11-9-13-11/h10-11H,3-9H2,1-2H3" "BBBUAWSVILPJLL-UHFFFAOYSA-N" FALSE TRUE 7800 4 5 "2463-53-8" "DTXSID3047219" "2-Nonenal" "EPA_DSSTox" "CCCCCCC=CC=O" "?" "InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3" "BSAIUMLZVGUGKX-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "24632-48-2" "DTXSID00179381" "Nifurpipone dihydrochloride" "EPA_DSSTox" "CN1CCN(CC(=O)NN=CC2=CC=C(O2)[N+]([O-])=O)CC1" "Cl.Cl" "InChI=1S/C12H17N5O4/c1-15-4-6-16(7-5-15)9-11(18)14-13-8-10-2-3-12(21-10)17(19)20/h2-3,8H,4-7,9H2,1H3,(H,14,18)" "FHHFNHFFCVLLHX-UHFFFAOYSA-N" FALSE FALSE 960 3 4 "2464-37-1" "DTXSID2034251" "Chlorflurecol" "EPA_DSSTox" "OC(=O)C1(O)C2C=C(Cl)C=CC=2C2C=CC=CC1=2" "?" "InChI=1S/C14H9ClO3/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h1-7,18H,(H,16,17)" "SVOAUHHKPGKPQK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "24645-14-5" NA NA "Public_CrossChecked" "CC(O)(CC(O)=O)C1=CC(Cl)=C(C=C1)C1CCCCC1" "?" "InChI=1S/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,20H,2-6,10H2,1H3,(H,18,19)" "AINTUTMSFVISLY-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "24676-80-0" NA NA "Public_CrossChecked" "OCC(C(=O)OC1CC2NC(C1)C1OC12)C1C=CC=CC=1" "Cl" "InChI=1S/C16H19NO4/c18-8-11(9-4-2-1-3-5-9)16(19)20-10-6-12-14-15(21-14)13(7-10)17-12/h1-5,10-15,17-18H,6-8H2" "MOYZEMOPQDTDHA-UHFFFAOYSA-N" FALSE TRUE 3020 3 5 "24689-89-2" "DTXSID4051908" "1-Chloroethane-1,2-diyl bis(thiocyanate)" "EPA_DSSTox" "N#CSCC(Cl)SC#N" "?" "InChI=1S/C4H3ClN2S2/c5-4(9-3-7)1-8-2-6/h4H,1H2" "SJCSGFWXVSRSQA-UHFFFAOYSA-N" FALSE FALSE 98 2 3 "24691-76-7" "DTXSID50179432" "Pyracarbolid [ISO]" "EPA_DSSTox" "CC1OCCCC=1C(=O)NC1C=CC=CC=1" "?" "InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)" "YPCALTGLHFLNGA-UHFFFAOYSA-N" FALSE TRUE 15000 4 5 "24691-80-3" "DTXSID8058035" "Fenfuram" "EPA_DSSTox" "CC1OC=CC=1C(=O)NC1C=CC=CC=1" "?" "InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)" "JFSPBVWPKOEZCB-UHFFFAOYSA-N" FALSE TRUE 12900 4 5 "2470-73-7" NA NA "Public_CrossChecked" "CC(CN1CCN(CCOCCO)CC1)CN1C2=CC=CC=C2SC2C=CC=CC1=2" "?" "InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3" "MSYUMPGNGDNTIQ-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "24729-96-2" "DTXSID1048677" "Clindamycin phosphate" "EPA_DSSTox" "CC(Cl)C(NC(=O)C1CC(CCC)CN1C)C1OC(SC)C(OP(O)(O)=O)C(O)C1O" "?" "InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)" "UFUVLHLTWXBHGZ-UHFFFAOYSA-N" FALSE FALSE 1832 3 4 "24730-10-7" "DTXSID20872322" "Dihydroergocristine mesylate" "EPA_DSSTox" "CN1CC(CC2C1CC1=CNC3C=CC=C2C1=3)C(=O)NC1(OC2(O)C3CCCN3C(=O)C(CC3C=CC=CC=3)N2C1=O)C(C)C" "S(C)(=O)(=O)O" "InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)" "DEQITUUQPICUMR-UHFFFAOYSA-N" FALSE TRUE 2643 3 5 "24733-81-1" "DTXSID60179463" "Acetamide, N-(3-nitro-4-(2-pyridinylmethyl)phenyl)-" "EPA_DSSTox" "CC(=O)NC1=CC(=C(CC2C=CC=CN=2)C=C1)[N+]([O-])=O" "?" "InChI=1S/C14H13N3O3/c1-10(18)16-13-6-5-11(14(9-13)17(19)20)8-12-4-2-3-7-15-12/h2-7,9H,8H2,1H3,(H,16,18)" "QBDFSBNQTOLVBZ-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "24748-23-0" "DTXSID3051913" "3,6,9-Triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexoxonane" "EPA_DSSTox" "CC1(CC)OOC(C)(CC)OOC(C)(CC)OO1" "?" "InChI=1S/C12H24O6/c1-7-10(4)13-15-11(5,8-2)17-18-12(6,9-3)16-14-10/h7-9H2,1-6H3" "KVWLLOIEGKLBPA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2475-46-9" "DTXSID9041730" "C.I. Disperse Blue 3" "EPA_DSSTox" "CNC1=CC=C(NCCO)C2C(=O)C3C=CC=CC=3C(=O)C1=2" "?" "InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3" "NLXFWUZKOOWWFD-UHFFFAOYSA-N" FALSE FALSE 1345 3 4 "247569-56-8" "DTXSID70625845" "2-Fluoro-5-(methanesulfonyl)benzoic acid" "EPA_DSSTox" "CS(=O)(=O)C1C=C(C(O)=O)C(F)=CC=1" "?" "InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)" "ACBAHAXPEQHVHO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "24771-52-6" NA NA "Public_CrossChecked" "OC(COCCCCCOCC(O)CCl)CCl" "?" "InChI=1S/C11H22Cl2O4/c12-6-10(14)8-16-4-2-1-3-5-17-9-11(15)7-13/h10-11,14-15H,1-9H2" "CSVIHZAMDIVWRG-UHFFFAOYSA-N" FALSE TRUE 2248 3 5 "24789-78-4" NA NA "Public_CrossChecked" "COC1C=C(C=C(OC)C=1OC)OCC(=O)NCCN(CC)CC" "[Cl-]" "InChI=1S/C17H28N2O5/c1-6-19(7-2)9-8-18-16(20)12-24-13-10-14(21-3)17(23-5)15(11-13)22-4/h10-11H,6-9,12H2,1-5H3,(H,18,20)" "JVRZUSXRCWFRBH-UHFFFAOYSA-N" FALSE FALSE 1760 3 4 "24814-29-7" "DTXSID7075210" "Urea, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-N'-methyl-" "EPA_DSSTox" "CNC(=O)NC1=NN=C(S1)C(C)(C)C" "?" "InChI=1S/C8H14N4OS/c1-8(2,3)5-11-12-7(14-5)10-6(13)9-4/h1-4H3,(H2,9,10,12,13)" "QNZVDHFCJIENKD-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "24815-24-5" "DTXSID3023554" "Rescinnamine" "EPA_DSSTox" "COC1C=C(C=CC(=O)OC2CC3CN4CCC5C6C=CC(=CC=6NC=5C4CC3C(C2OC)C(=O)OC)OC)C=C(OC)C=1OC" "?" "InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3" "SZLZWPPUNLXJEA-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "24838-84-4" NA NA "Public_CrossChecked" "CCP(=S)(OCC(C)C)SC1C=CC(Cl)=CC=1" "?" "InChI=1S/C12H18ClOPS2/c1-4-15(16,14-9-10(2)3)17-12-7-5-11(13)6-8-12/h5-8,10H,4,9H2,1-3H3" "XBAXKOFIBNFGRF-UHFFFAOYSA-N" FALSE FALSE 58 2 3 "24851-98-7" "DTXSID2029325" "Methyl dihydrojasmonate" "EPA_DSSTox" "CCCCCC1C(CCC1=O)CC(=O)OC" "?" "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3" "KVWWIYGFBYDJQC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "24863-70-5" "DTXSID10179574" "1-Cyclopentene-1-acetic acid, 3-oxo-2-pentyl-, methyl ester" "EPA_DSSTox" "CCCCCC1=C(CCC1=O)CC(=O)OC" "?" "InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h3-9H2,1-2H3" "GJYFXPRHTPSOMM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2487-01-6" "DTXSID50179578" "Medinoterb acetate [ISO]" "EPA_DSSTox" "CC(=O)OC1=C(C=C(C(C)=C1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C" "?" "InChI=1S/C13H16N2O6/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20/h6H,1-5H3" "LWULXYSYLOIDQY-UHFFFAOYSA-N" TRUE FALSE 42 1 2 "2487-90-3" "DTXSID0027482" "Trimethoxysilane" "EPA_DSSTox" "CO[SiH](OC)OC" "?" "InChI=1S/C3H10O3Si/c1-4-7(5-2)6-3/h7H,1-3H3" "YUYCVXFAYWRXLS-UHFFFAOYSA-N" FALSE TRUE 9330 4 5 "24880-45-3" "DTXSID6074758" "Docosapentaenoic" "EPA_DSSTox" "CCC=CCC=CCC=CCC=CCC=CCCCCCC(O)=O" "?" "InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)" "YUFFSWGQGVEMMI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "24916-51-6" "DTXSID4023595" "Spiramycin II" "EPA_DSSTox" "CC(=O)OC1CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C1OC" "?" "InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3" "ZPCCSZFPOXBNDL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2493-02-9" "DTXSID1062465" "p-Bromophenyl isocyanate" "EPA_DSSTox" "O=C=NC1C=CC(Br)=CC=1" "?" "InChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H" "CZQIJQFTRGDODI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "24934-91-6" "DTXSID1037511" "Chlormephos" "EPA_DSSTox" "CCOP(=S)(OCC)SCCl" "?" "InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3" "QGTYWWGEWOBMAK-UHFFFAOYSA-N" TRUE FALSE 7 1 2 "24937-16-4" "DTXSID3040803" "Nylon 12 (pellet 5 mm)" "EPA_DSSTox" "NCCCCCCCCCCCC(O)=O" "?" "InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)" "PBLZLIFKVPJDCO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2495-37-6" "DTXSID0022193" "Benzyl methacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCC1C=CC=CC=1" "?" "InChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3" "AOJOEFVRHOZDFN-UHFFFAOYSA-N" FALSE TRUE 3980 3 5 "2496-91-5" "DTXSID6042230" "O,O-diethyl S-[2-(ethylsulfonyl)-ethyl]phosphorothioate" "EPA_DSSTox" "CCS(=O)(=O)CCSP(=O)(OCC)OCC" "?" "InChI=1S/C8H19O5PS2/c1-4-12-14(9,13-5-2)15-7-8-16(10,11)6-3/h4-8H2,1-3H3" "VMXCTQSDRPKAOC-UHFFFAOYSA-N" TRUE FALSE 1.9 1 1 "24963-29-9" "DTXSID30179672" "2-Benzoxazolinone, 3-acetyl-5-chloro-" "EPA_DSSTox" "CC(=O)N1C2C=C(Cl)C=CC=2OC1=O" "?" "InChI=1S/C9H6ClNO3/c1-5(12)11-7-4-6(10)2-3-8(7)14-9(11)13/h2-4H,1H3" "LOYFUELOTCGIOH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2497-06-5" "DTXSID8041901" "Disulfoton sulfone" "EPA_DSSTox" "CCS(=O)(=O)CCSP(=S)(OCC)OCC" "?" "InChI=1S/C8H19O4PS3/c1-4-11-13(14,12-5-2)15-7-8-16(9,10)6-3/h4-8H2,1-3H3" "BKVJOVPVLOJPKJ-UHFFFAOYSA-N" TRUE FALSE 7.5 1 2 "2497-07-6" "DTXSID4037536" "Oxydisulfoton" "EPA_DSSTox" "CCS(=O)CCSP(=S)(OCC)OCC" "?" "InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3" "UPUGLJYNCXXUQV-UHFFFAOYSA-N" TRUE FALSE 3.5 1 1 "2497-78-1" NA NA "Public_CrossChecked" "CCC(CC1C(I)=CC(I)=C(N)C=1I)C(O)=O" "[Na+]" "InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)" "OIRFJRBSRORBCM-UHFFFAOYSA-N" FALSE TRUE 2986 3 5 "2499-58-3" "DTXSID0062474" "Heptyl acrylate" "EPA_DSSTox" "CCCCCCCOC(=O)C=C" "?" "InChI=1S/C10H18O2/c1-3-5-6-7-8-9-12-10(11)4-2/h4H,2-3,5-9H2,1H3" "SCFQUKBBGYTJNC-UHFFFAOYSA-N" FALSE TRUE 4500 3 5 "24994-55-6" "DTXSID40179704" "Benzimidazol-5-ol, 4,6-dichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "OC1=C(Cl)C=C2NC(=NC2=C1Cl)C(F)(F)F" "?" "InChI=1S/C8H3Cl2F3N2O/c9-2-1-3-5(4(10)6(2)16)15-7(14-3)8(11,12)13/h1,16H,(H,14,15)" "NMRBMVUOERUOFI-UHFFFAOYSA-N" FALSE FALSE 58 2 3 "2500-88-1" "DTXSID5062475" "Disulfide, dioctadecyl" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC" "?" "InChI=1S/C36H74S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3" "MQQKTNDBASEZSD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25044-01-3" "DTXSID1073448" "1-Penten-3-one, 2-methyl-" "EPA_DSSTox" "CC(=C)C(=O)CC" "?" "InChI=1S/C6H10O/c1-4-6(7)5(2)3/h2,4H2,1,3H3" "GHHGVSCQWPVENX-UHFFFAOYSA-N" FALSE FALSE 419 2 4 "25046-79-1" "DTXSID9023097" "Glisoxepide" "EPA_DSSTox" "CC1=CC(=NO1)C(=O)NCCC1C=CC(=CC=1)S(=O)(=O)NC(=O)NN1CCCCCC1" "?" "InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)" "ZKUDBRCEOBOWLF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25057-89-0" "DTXSID0023901" "Bentazone" "EPA_DSSTox" "CC(C)N1C(=O)C2C=CC=CC=2NS1(=O)=O" "?" "InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3" "ZOMSMJKLGFBRBS-UHFFFAOYSA-N" FALSE FALSE 1100 3 4 "25059-80-7" "DTXSID7041621" "Benazolin-ethyl" "EPA_DSSTox" "CCOC(=O)CN1C2C(Cl)=CC=CC=2SC1=O" "?" "InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3" "WQRCEBAZAUAUQC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25061-59-0" "DTXSID50179755" "Pyridinium, 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-, trifluoromethanesulfonate" "EPA_DSSTox" "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[N+]1C=CC=CC=1" "S([O-])(=O)(=O)C(F)(F)F" "InChI=1S/C13H7F15N/c14-7(15,6-29-4-2-1-3-5-29)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-5H,6H2/q+1" "ZOPSQGIYHAQSLS-UHFFFAOYSA-N" FALSE FALSE 1159 3 4 "25086-25-3" NA NA "Public_CrossChecked" "C1C2OC2CCC1C1CO1" "?" "InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2" "OECTYKWYRCHAKR-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "25103-09-7" NA NA "Public_CrossChecked" "CC(C)CCCCCOC(=O)CS" "?" "InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3" "RZBBHEJLECUBJT-UHFFFAOYSA-N" FALSE FALSE 348 2 4 "25103-12-2" "DTXSID3051919" "Triisooctyl phosphite" "EPA_DSSTox" "CC(C)CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C" "?" "InChI=1S/C24H51O3P/c1-22(2)16-10-7-13-19-25-28(26-20-14-8-11-17-23(3)4)27-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3" "DECPGQLXYYCNEZ-UHFFFAOYSA-N" FALSE TRUE 9200 4 5 "2511-11-7" NA NA "Public_CrossChecked" "CCOP(=O)(CC)SCC" "?" "InChI=1S/C6H15O2PS/c1-4-8-9(7,5-2)10-6-3/h4-6H2,1-3H3" "ROHZJRLOFLALPG-UHFFFAOYSA-N" TRUE FALSE 7.7 1 2 "2511-15-1" NA NA "Public_CrossChecked" "CCP(=O)(OCCCC)SCCCC" "?" "InChI=1S/C10H23O2PS/c1-4-7-9-12-13(11,6-3)14-10-8-5-2/h4-10H2,1-3H3" "CUGASPJVUTYINQ-UHFFFAOYSA-N" TRUE FALSE 6.1 1 2 "25122-46-7" "DTXSID6045907" "Clobetasol propionate" "EPA_DSSTox" "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)CC)C(=O)CCl" "?" "InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3" "CBGUOGMQLZIXBE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "25136-55-4" NA NA "Public_CrossChecked" "CC1COC(C)CO1" "?" "InChI=1S/C6H12O2/c1-5-3-8-6(2)4-7-5/h5-6H,3-4H2,1-2H3" "AWBIJARKDOFDAN-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "2514-52-5" "DTXSID0073297" "2-Cyclopenten-1-one, 2,3,4,4,5,5-hexachloro-" "EPA_DSSTox" "O=C1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl" "?" "InChI=1S/C5Cl6O/c6-1-2(7)4(8,9)5(10,11)3(1)12" "QFIIFFRWCNYRLM-UHFFFAOYSA-N" FALSE FALSE 178 2 3 "2514-53-6" "DTXSID7041960" "Ethylene glycol bis(trichloroacetate)" "EPA_DSSTox" "O=C(OCCOC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C6H4Cl6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2" "SSDZRWBPFCFZGB-UHFFFAOYSA-N" FALSE TRUE 7000 4 5 "25155-29-7" "DTXSID9052680" "Bis(hydroxymethyl)urea" "EPA_DSSTox" "NC(=O)N(CO)CO" "?" "InChI=1S/C3H8N2O3/c4-3(8)5(1-6)2-7/h6-7H,1-2H2,(H2,4,8)" "QAGFPFWZCJWYRP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25157-64-6" NA NA "Public_CrossChecked" "O=C1NC(=O)C(N=NC2C(=O)NC(=O)NC2=O)C(=O)N1" "?" "InChI=1S/C8H6N6O6/c15-3-1(4(16)10-7(19)9-3)13-14-2-5(17)11-8(20)12-6(2)18/h1-2H,(H2,9,10,15,16,19)(H2,11,12,17,18,20)" "LCGWXMONLSJYQR-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "25167-83-3" NA NA "Public_CrossChecked" "OC1C=C(Cl)C(Cl)=C(Cl)C=1Cl" "?" "InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H" "RULKYXXCCZZKDZ-UHFFFAOYSA-N" FALSE FALSE 140 2 3 "25168-26-7" NA NA "Public_CrossChecked" "CC(C)CCCCCOC(=O)COC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3" "BBPLSOGERZQYQC-UHFFFAOYSA-N" FALSE FALSE 982 3 4 "25182-84-7" "DTXSID10179852" "3-Nitro-1-propanol" "EPA_DSSTox" "[O-][N+](=O)CCCO" "?" "InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2" "YISPKQZWSIMXMX-UHFFFAOYSA-N" FALSE FALSE 77 2 3 "2519-30-4" "DTXSID2020183" "Black PN" "EPA_DSSTox" "CC(=O)NC1=CC=C(C2C=C(C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(O)(=O)=O)C4C=CC(=CC=43)S(O)(=O)=O)=C(O)C=21)S(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+].[Na+].[Na+]" "InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)" "RXERRVKLABZRCU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25201-35-8" NA NA "Public_CrossChecked" "CC(=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl" "?" "InChI=1S/C8H3Cl5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3" "HPWXYMIPHGLDLX-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "2521-01-9" "DTXSID90179870" "Encyprate" "EPA_DSSTox" "CCOC(=O)N(CC1C=CC=CC=1)C1CC1" "?" "InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3" "OGXBVBBMMWSZJO-UHFFFAOYSA-N" FALSE FALSE 1380 3 4 "2522-81-8" "DTXSID00179881" "Pibecarb" "EPA_DSSTox" "CC(C)(C)C(=O)OCC(=O)C1C=CC=CC=1" "?" "InChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3" "OTIZTAXUFMCICV-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2523-94-6" "DTXSID10179892" "Phosphorodichloridothioic acid, methyl ester" "EPA_DSSTox" "COP(=S)(Cl)Cl" "?" "InChI=1S/CH3Cl2OPS/c1-4-5(2,3)6/h1H3" "BJTWJPDCJVKDBK-UHFFFAOYSA-N" FALSE FALSE 215 2 3 "2524-03-0" "DTXSID0027486" "O,O-Dimethyl chlorothiophosphate" "EPA_DSSTox" "COP(=S)(Cl)OC" "?" "InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3" "XFBJRFNXPUCPKU-UHFFFAOYSA-N" FALSE FALSE 540 3 4 "2524-09-6" "DTXSID5073298" "O,O,S- Triethyl dithiophosphate" "EPA_DSSTox" "CCSP(=S)(OCC)OCC" "?" "InChI=1S/C6H15O2PS2/c1-4-7-9(10,8-5-2)11-6-3/h4-6H2,1-3H3" "BZVCTTJRBWHTOF-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "2524-64-3" "DTXSID2044892" "Diphenyl phosphorochloridate" "EPA_DSSTox" "O=P(Cl)(OC1C=CC=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C12H10ClO3P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" "BHIIGRBMZRSDRI-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "25265-77-4" NA NA "Public_CrossChecked" "CC(C)C(=O)OCC(C)(C)C(O)C(C)C" "?" "InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3" "DAFHKNAQFPVRKR-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "2528-36-1" "DTXSID2024957" "Dibutyl phenyl phosphate" "EPA_DSSTox" "CCCCOP(=O)(OC1C=CC=CC=1)OCCCC" "?" "InChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3" "YICSVBJRVMLQNS-UHFFFAOYSA-N" FALSE TRUE 2140 3 5 "2528-38-3" "DTXSID3052698" "Tripentyl phosphate" "EPA_DSSTox" "CCCCCOP(=O)(OCCCCC)OCCCCC" "?" "InChI=1S/C15H33O4P/c1-4-7-10-13-17-20(16,18-14-11-8-5-2)19-15-12-9-6-3/h4-15H2,1-3H3" "QJAVUVZBMMXBRO-UHFFFAOYSA-N" FALSE TRUE 23400 4 5 "2530-87-2" "DTXSID4027490" "(3-Chloropropyl)trimethoxysilane" "EPA_DSSTox" "CO[Si](CCCCl)(OC)OC" "?" "InChI=1S/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3" "OXYZDRAJMHGSMW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "25319-90-8" "DTXSID0042115" "MCPA-thioethyl" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1OCC(=O)SCC" "?" "InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3" "AZFKQCNGMSSWDS-UHFFFAOYSA-N" FALSE FALSE 790 3 4 "2532-49-2" "DTXSID2041549" "6-Methyl-2-propyl-4-pyrimidinyl dimethylcarbamate" "EPA_DSSTox" "CC1=CC(=NC(CCC)=N1)OC(=O)N(C)C" "?" "InChI=1S/C11H17N3O2/c1-5-6-9-12-8(2)7-10(13-9)16-11(15)14(3)4/h7H,5-6H2,1-4H3" "CQRUIYKYVFQBRT-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "2532-91-4" "DTXSID20179964" "Benzoic acid, 2-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, sodium salt" "EPA_DSSTox" "CC1=NC2C=CC=CC=2C(=O)N1C1C=CC=CC=1C(O)=O" "[Na+]" "InChI=1S/C16H12N2O3/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16(20)21/h2-9H,1H3,(H,20,21)" "NVCRIJIVAAYRER-UHFFFAOYSA-N" FALSE FALSE 1550 3 4 "2532-92-5" "DTXSID80179965" "Benzoic acid, 4-(2-methyl-4-oxo-3(4H)-quinazolinyl)-, 2-(diethylamino)ethyl ester, hydrochloride" "EPA_DSSTox" "CC1=NC2C=CC=CC=2C(=O)N1C1C=CC(=CC=1)C(=O)OCCN(CC)CC" "Cl" "InChI=1S/C22H25N3O3/c1-4-24(5-2)14-15-28-22(27)17-10-12-18(13-11-17)25-16(3)23-20-9-7-6-8-19(20)21(25)26/h6-13H,4-5,14-15H2,1-3H3" "BNBPIIXOCZZPCZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25321-41-9" "DTXSID4027860" "Xylenesulfonic acid" "EPA_DSSTox" "CC1C(=CC=CC=1C)S(O)(=O)=O" "?" "InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)" "ZZXDRXVIRVJQBT-UHFFFAOYSA-N" FALSE NA NA 3 NA "25322-69-4" NA NA "Public_CrossChecked" "CC(O)COC(C)CO" "?" "InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3" "DUFKCOQISQKSAV-UHFFFAOYSA-N" FALSE TRUE 2280 3 5 "25327-89-3" "DTXSID2029327" "Tetrabromobisphenol A diallyl ether" "EPA_DSSTox" "CC(C)(C1=CC(Br)=C(OCC=C)C(Br)=C1)C1=CC(Br)=C(OCC=C)C(Br)=C1" "?" "InChI=1S/C21H20Br4O2/c1-5-7-26-19-15(22)9-13(10-16(19)23)21(3,4)14-11-17(24)20(18(25)12-14)27-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3" "PWXTUWQHMIFLKL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25331-92-4" NA NA "Public_CrossChecked" "CC1NC2CCC(CN3CCC4(CC3)OCCO4)C(=O)C=2C=1CC" "?" "InChI=1S/C19H28N2O3/c1-3-15-13(2)20-16-5-4-14(18(22)17(15)16)12-21-8-6-19(7-9-21)23-10-11-24-19/h14,20H,3-12H2,1-2H3" "HEYLEFPQDGEAMH-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "25332-39-2" "DTXSID8044626" "Trazodone hydrochloride" "EPA_DSSTox" "O=C1N2C=CC=CC2=NN1CCCN1CCN(CC1)C1C=C(Cl)C=CC=1" "Cl" "InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" "PHLBKPHSAVXXEF-UHFFFAOYSA-N" FALSE FALSE 690 3 4 "25333-96-4" "DTXSID80179980" "Spasmolytol" "EPA_DSSTox" "COC1C(COCCN(CC)CC)=CC(Br)=CC=1Br" "?" "InChI=1S/C14H21Br2NO2/c1-4-17(5-2)6-7-19-10-11-8-12(15)9-13(16)14(11)18-3/h8-9H,4-7,10H2,1-3H3" "NPKOWFSBIXNSIE-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "2536-31-4" "DTXSID4032534" "Chlorflurenol-methyl" "EPA_DSSTox" "COC(=O)C1(O)C2C=C(Cl)C=CC=2C2C=CC=CC1=2" "?" "InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3" "LINPVWIEWJTEEJ-UHFFFAOYSA-N" FALSE TRUE 3100 3 5 "25360-10-5" NA NA "Public_CrossChecked" "CCCCCCC(C)(C)S" "?" "InChI=1S/C9H20S/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3" "MPBLPZLNKKGCGP-UHFFFAOYSA-N" FALSE TRUE 5550 4 5 "25371-54-4" "DTXSID7067087" "Phosphonic acid, octadecyl-, dimethyl ester" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCCP(=O)(OC)OC" "?" "InChI=1S/C20H43O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22-2)23-3/h4-20H2,1-3H3" "FPYLHOQPWCQAIJ-UHFFFAOYSA-N" FALSE TRUE 15400 4 5 "25389-94-0" "DTXSID1047524" "Kanamycin A sulfate" "EPA_DSSTox" "NCC1OC(OC2C(O)C(OC3OC(CO)C(O)C(N)C3O)C(N)CC2N)C(O)C(O)C1O" "S(=O)(=O)(O)O" "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2" "SBUJHOSQTJFQJX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2539-17-5" "DTXSID0044155" "3,4,5,6-Tetrachloroguaiacol" "EPA_DSSTox" "COC1=C(O)C(Cl)=C(Cl)C(Cl)=C1Cl" "?" "InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3" "YZZVKLJKDFFSFL-UHFFFAOYSA-N" FALSE FALSE 1690 3 4 "25398-39-4" NA NA "Public_CrossChecked" "CC(=O)C=CC1=CC=CO1" "?" "InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3" "GBKGJMYPQZODMI-UHFFFAOYSA-N" FALSE FALSE 325 2 4 "25402-06-6" "DTXSID4041787" "Cinerin I" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC)=C2C)C1(C)C" "?" "InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3" "FMTFEIJHMMQUJI-UHFFFAOYSA-N" FALSE FALSE 1030 3 4 "2544-52-7" "DTXSID70180101" "Phosphorothioic acid, O,O-diethyl ester, S-ester with 3-(mercaptomethyl)-5-methyl-1,3,4-oxadiazol-2(3H)-one" "EPA_DSSTox" "CC1=NN(CSP(=O)(OCC)OCC)C(=O)O1" "?" "InChI=1S/C8H15N2O5PS/c1-4-13-16(12,14-5-2)17-6-10-8(11)15-7(3)9-10/h4-6H2,1-3H3" "BMGRCCNWEFPJON-UHFFFAOYSA-N" TRUE FALSE 1 1 1 "25448-25-3" "DTXSID3027873" "Phosphorous acid, triisodecyl ester" "EPA_DSSTox" "CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C" "?" "InChI=1S/C30H63O3P/c1-28(2)22-16-10-7-13-19-25-31-34(32-26-20-14-8-11-17-23-29(3)4)33-27-21-15-9-12-18-24-30(5)6/h28-30H,7-27H2,1-6H3" "QEDNBHNWMHJNAB-UHFFFAOYSA-N" FALSE TRUE 12000 4 5 "2545-60-0" "DTXSID8034821" "Picloram-potassium" "EPA_DSSTox" "NC1C(Cl)=C(Cl)N=C(C(O)=O)C=1Cl" "[K+]" "InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)" "NQQVFXUMIDALNH-UHFFFAOYSA-N" FALSE FALSE 686 3 4 "25451-15-4" "DTXSID9023041" "Felbamate" "EPA_DSSTox" "NC(=O)OCC(COC(N)=O)C1C=CC=CC=1" "?" "InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)" "WKGXYQFOCVYPAC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25476-48-6" NA NA "Public_CrossChecked" "CCS(=O)(=O)CCOP(=S)(OC)OC" "?" "InChI=1S/C6H15O5PS2/c1-4-14(7,8)6-5-11-12(13,9-2)10-3/h4-6H2,1-3H3" "UQNYAMFNNOTGCQ-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "25485-88-5" "DTXSID2051928" "Cyclohexyl 2-hydroxybenzoate" "EPA_DSSTox" "OC1C=CC=CC=1C(=O)OC1CCCCC1" "?" "InChI=1S/C13H16O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2" "NUQDJSMHGCTKNL-UHFFFAOYSA-N" FALSE TRUE 3031 3 5 "2549-93-1" "DTXSID4062511" "1,4-Cyclohexanedimethanamine" "EPA_DSSTox" "NCC1CCC(CC1)CN" "?" "InChI=1S/C8H18N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6,9-10H2" "OXIKYYJDTWKERT-UHFFFAOYSA-N" FALSE FALSE 530 3 4 "25497-30-7" NA NA "Public_CrossChecked" "FC(F)(F)C(F)(Br)Br" "?" "InChI=1S/C2Br2F4/c3-1(4,5)2(6,7)8" "JLGADZLAECENGR-UHFFFAOYSA-N" FALSE TRUE 54649.9999999999 4 5 "25497-49-8" "DTXSID50180184" "Gossypol, diamino-" "EPA_DSSTox" "CC1C(C2=C(O)C3=C(C(C(C)C)=C(O)C(O)=C3C=O)C(N)=C2C)=C(O)C2=C(C(C(C)C)=C(O)C(O)=C2C=O)C=1N" "?" "InChI=1S/C30H32N2O8/c1-9(2)15-21-19(13(7-33)25(35)29(15)39)27(37)17(11(5)23(21)31)18-12(6)24(32)22-16(10(3)4)30(40)26(36)14(8-34)20(22)28(18)38/h7-10,35-40H,31-32H2,1-6H3" "XAIGQYIRSXFPCB-UHFFFAOYSA-N" FALSE TRUE 3270 3 5 "2550-06-3" "DTXSID4027492" "Trichloro(3-chloropropyl)silane" "EPA_DSSTox" "ClCCC[Si](Cl)(Cl)Cl" "?" "InChI=1S/C3H6Cl4Si/c4-2-1-3-8(5,6)7/h1-3H2" "OOXSLJBUMMHDKW-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "25505-97-9" "DTXSID00180194" "Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4,6-trimethyl-" "EPA_DSSTox" "CC1=NN(C)C(=O)C2=NOC(C)=C12" "?" "InChI=1S/C8H9N3O2/c1-4-6-5(2)13-10-7(6)8(12)11(3)9-4/h1-3H3" "GWVOLGIOVUXWAJ-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "25505-98-0" "DTXSID60180195" "Isoxazolo(3,4-d)pyridazin-7(6H)-one, 6-methyl-4-phenyl-" "EPA_DSSTox" "CN1N=C(C2=CON=C2C1=O)C1C=CC=CC=1" "?" "InChI=1S/C12H9N3O2/c1-15-12(16)11-9(7-17-14-11)10(13-15)8-5-3-2-4-6-8/h2-7H,1H3" "XTNGCLPUGZJGOH-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "25505-99-1" "DTXSID20180196" "Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-" "EPA_DSSTox" "O=C1C2=NOC=C2C(=NN1C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C17H11N3O2/c21-17-16-14(11-22-19-16)15(12-7-3-1-4-8-12)18-20(17)13-9-5-2-6-10-13/h1-11H" "LBUYGKIHAVPWJS-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "25506-01-8" "DTXSID40180198" "Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4,6-diphenyl-3-methyl-" "EPA_DSSTox" "CC1ON=C2C(=O)N(N=C(C2=1)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C18H13N3O2/c1-12-15-16(13-8-4-2-5-9-13)19-21(14-10-6-3-7-11-14)18(22)17(15)20-23-12/h2-11H,1H3" "JXQJWJVSXBROGH-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "25506-06-3" "DTXSID00180199" "Isoxazolo(3,4-d)pyridazin-7(6H)-one, 4-phenyl-" "EPA_DSSTox" "O=C1NN=C(C2=CON=C21)C1C=CC=CC=1" "?" "InChI=1S/C11H7N3O2/c15-11-10-8(6-16-14-10)9(12-13-11)7-4-2-1-3-5-7/h1-6H,(H,13,15)" "GXRAZEHWDPPKRU-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "2554-06-5" "DTXSID3038808" "1,3,5,7-Tetramethyl-1,3,5,7-tetravinylcyclotetrasiloxane" "EPA_DSSTox" "C[Si]1(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1" "?" "InChI=1S/C12H24O4Si4/c1-9-17(5)13-18(6,10-2)15-20(8,12-4)16-19(7,11-3)14-17/h9-12H,1-4H2,5-8H3" "VMAWODUEPLAHOE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25546-65-0" "DTXSID6048541" "Ribostamycin" "EPA_DSSTox" "NCC1OC(OC2C(OC3OC(CO)C(O)C3O)C(O)C(N)CC2N)C(N)C(O)C1O" "?" "InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2" "NSKGQURZWSPSBC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2556-10-7" "DTXSID6051930" "[2-(1-Ethoxyethoxy)ethyl]benzene" "EPA_DSSTox" "CCOC(C)OCCC1C=CC=CC=1" "?" "InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3" "QQDGMPOYFGNLMT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25567-67-3" NA NA "Public_CrossChecked" "[O-][N+](=O)C1=CC=CC(Cl)=C1[N+]([O-])=O" "?" "InChI=1S/C6H3ClN2O4/c7-4-2-1-3-5(8(10)11)6(4)9(12)13/h1-3H" "KYDXWCHDUCDNGR-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "25586-42-9" "DTXSID3027879" "Phosphorous acid, tris(methylphenyl) ester" "EPA_DSSTox" "CC1C=CC=CC=1OP(OC1C=CC=CC=1C)OC1C=CC=CC=1C" "?" "InChI=1S/C21H21O3P/c1-16-10-4-7-13-19(16)22-25(23-20-14-8-5-11-17(20)2)24-21-15-9-6-12-18(21)3/h4-15H,1-3H3" "BKHZQJRTFNFCTG-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "25586-43-0" NA NA "Public_CrossChecked" "ClC1C=CC=C2C=CC=CC2=1" "?" "InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" "JTPNRXUCIXHOKM-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "25601-41-6" "DTXSID30365139" "methyl 9-decenoate" "EPA_DSSTox" "COC(=O)CCCCCCCC=C" "?" "InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3H,1,4-10H2,2H3" "SBIGSHCJXYGFMX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "25601-84-7" "DTXSID8058037" "Methocrotophos" "EPA_DSSTox" "CC(=CC(=O)N(C)OC)OP(=O)(OC)OC" "?" "InChI=1S/C8H16NO6P/c1-7(6-8(10)9(2)12-3)15-16(11,13-4)14-5/h6H,1-5H3" "WEDGYOKZJHBCGP-UHFFFAOYSA-N" TRUE FALSE 2 1 1 "25606-41-1" "DTXSID6034849" "Propamocarb hydrochloride" "EPA_DSSTox" "CCCOC(=O)NCCCN(C)C" "Cl" "InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)" "WZZLDXDUQPOXNW-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "25618-55-7" NA NA "Public_CrossChecked" "OC(CO)CO" "?" "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" "PEDCQBHIVMGVHV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "25637-99-4" "DTXSID8025383" "Hexabromocyclododecane, mixed isomers" "EPA_DSSTox" "BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1" "?" "InChI=1S/C12H18Br6/c13-7-1-8(14)3-10(16)5-12(18)6-11(17)4-9(15)2-7/h7-12H,1-6H2" "LEOCKULGXOQRTQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25646-22-4" NA NA "Public_CrossChecked" "C=CCNP(=O)(OC=C(Cl)Cl)OCCCl" "?" "InChI=1S/C7H11Cl3NO3P/c1-2-4-11-15(12,13-5-3-8)14-6-7(9)10/h2,6H,1,3-5H2,(H,11,12)" "WNFBQMBSZZCOJJ-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "25646-24-6" NA NA "Public_CrossChecked" "C=CCNP(=O)(OC=C(Cl)Cl)OC1CCCCC1" "?" "InChI=1S/C11H18Cl2NO3P/c1-2-8-14-18(15,16-9-11(12)13)17-10-6-4-3-5-7-10/h2,9-10H,1,3-8H2,(H,14,15)" "CGWWNNSVTHJLHD-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "25646-77-9" NA NA "Public_CrossChecked" "CC1C=C(C=CC=1N)N(CCO)CC" "?" "InChI=1S/C11H18N2O/c1-3-13(6-7-14)10-4-5-11(12)9(2)8-10/h4-5,8,14H,3,6-7,12H2,1-2H3" "QTLHLXYADXCVCF-UHFFFAOYSA-N" TRUE FALSE 35 1 2 "25679-28-1" "DTXSID4058651" "(Z)-Anethole" "EPA_DSSTox" "CC=CC1=CC=C(C=C1)OC" "?" "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3" "RUVINXPYWBROJD-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "2568-25-4" "DTXSID60862989" "1,3-Dioxolane, 4-methyl-2-phenyl-" "EPA_DSSTox" "CC1COC(O1)C1C=CC=CC=1" "?" "InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3" "CDIKGISJRLTLRA-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "257-07-8" "DTXSID8059764" "Dibenz[b,f][1,4]oxazepine" "EPA_DSSTox" "C1=NC2C=CC=CC=2OC2C=CC=CC=21" "?" "InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H" "NPUACKRELIJTFM-UHFFFAOYSA-N" FALSE FALSE 563 3 4 "25713-60-4" "DTXSID0058695" "2,4,6-Tris-(2,4,6-tribromophenoxy)-1,3,5-triazine" "EPA_DSSTox" "BrC1=CC(Br)=C(OC2N=C(N=C(N=2)OC2C(Br)=CC(Br)=CC=2Br)OC2C(Br)=CC(Br)=CC=2Br)C(Br)=C1" "?" "InChI=1S/C21H6Br9N3O3/c22-7-1-10(25)16(11(26)2-7)34-19-31-20(35-17-12(27)3-8(23)4-13(17)28)33-21(32-19)36-18-14(29)5-9(24)6-15(18)30/h1-6H" "BDFBPPCACYFGFA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "25717-80-0" "DTXSID0045171" "Molsidomine" "EPA_DSSTox" "CCOC(=O)NC1=C[N+](=NO1)N1CCOCC1" "?" "InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/p+1" "XLFWDASMENKTKL-UHFFFAOYSA-O" FALSE FALSE 1050 3 4 "25724-11-2" NA NA "Public_CrossChecked" "CC(CC(CC(OC)OC)OC)OC" "?" "InChI=1S/C10H22O4/c1-8(11-2)6-9(12-3)7-10(13-4)14-5/h8-10H,6-7H2,1-5H3" "HESUCHCHWQCMAR-UHFFFAOYSA-N" FALSE TRUE 4090 3 5 "25724-50-9" "DTXSID80180410" "Pyrazole, 3,5-dimethyl-1-((trichloromethyl)thio)-" "EPA_DSSTox" "CC1=CC(C)=NN1SC(Cl)(Cl)Cl" "?" "InChI=1S/C6H7Cl3N2S/c1-4-3-5(2)11(10-4)12-6(7,8)9/h3H,1-2H3" "JOYZSUIELWWXHQ-UHFFFAOYSA-N" FALSE FALSE 570 3 4 "25724-60-1" "DTXSID40180411" "Succinic acid, bis(2-(2-ethoxybutoxy)ethyl) ester" "EPA_DSSTox" "CCC(COCCOC(=O)CCC(=O)OCCOCC(CC)CC)CC" "?" "InChI=1S/C20H38O6/c1-5-17(6-2)15-23-11-13-25-19(21)9-10-20(22)26-14-12-24-16-18(7-3)8-4/h17-18H,5-16H2,1-4H3" "XKBUCJYNRHGGOM-UHFFFAOYSA-N" FALSE TRUE 3300 3 5 "25756-29-0" NA NA "Public_CrossChecked" "CNCC1CCCCC1" "?" "InChI=1S/C8H17N/c1-9-7-8-5-3-2-4-6-8/h8-9H,2-7H2,1H3" "IWHLPMBLJZJCJK-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "2578-45-2" "DTXSID7062532" "Pyridine, 2-chloro-3,5-dinitro-" "EPA_DSSTox" "[O-][N+](=O)C1C=NC(Cl)=C(C=1)[N+]([O-])=O" "?" "InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H" "QLHVJBXAQWPEDI-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "2579-20-6" "DTXSID4041238" "1,3-Cyclohexanedimethanamine" "EPA_DSSTox" "NCC1CC(CCC1)CN" "?" "InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2" "QLBRROYTTDFLDX-UHFFFAOYSA-N" FALSE FALSE 880 3 4 "2581-34-2" "DTXSID2062535" "4-Nitro-m-cresol" "EPA_DSSTox" "CC1C=C(O)C=CC=1[N+]([O-])=O" "?" "InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3" "PIIZYNQECPTVEO-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "25812-30-0" "DTXSID0020652" "Gemfibrozil" "EPA_DSSTox" "CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1" "?" "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)" "HEMJJKBWTPKOJG-UHFFFAOYSA-N" FALSE FALSE 479 2 4 "2583-80-4" "DTXSID2062539" "2H-Naphtho[1,2-d]triazole-7-sulfonic acid, 2-[4-(2-phenylethenyl)-3-sulfophenyl]-, disodium salt" "EPA_DSSTox" "OS(=O)(=O)C1=CC2C=CC3=NN(N=C3C=2C=C1)C1=CC(=CC=C1C=CC1C=CC=CC=1)S(O)(=O)=O" "[Na+].[Na+]" "InChI=1S/C24H17N3O6S2/c28-34(29,30)19-11-12-21-18(14-19)9-13-22-24(21)26-27(25-22)23-15-20(35(31,32)33)10-8-17(23)7-6-16-4-2-1-3-5-16/h1-15H,(H,28,29,30)(H,31,32,33)" "YQFDOKPYHNBWES-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "25841-38-7" "DTXSID40180496" "1-Propanol, 2-methyl-2-(methylsulfonyl)-" "EPA_DSSTox" "CC(C)(CO)S(C)(=O)=O" "?" "InChI=1S/C5H12O3S/c1-5(2,4-6)9(3,7)8/h6H,4H2,1-3H3" "VGTHOALDAXYSSP-UHFFFAOYSA-N" FALSE TRUE 11300 4 5 "25841-41-2" NA NA "Public_CrossChecked" "CS(=O)C(C)(C)C(N)=O" "?" "InChI=1S/C5H11NO2S/c1-5(2,4(6)7)9(3)8/h1-3H3,(H2,6,7)" "MUECCSKNNXBJNI-UHFFFAOYSA-N" FALSE TRUE 16000 4 5 "25841-43-4" "DTXSID00180497" "Propionic acid, 2-methyl-2-(methylsulfonyl)-" "EPA_DSSTox" "CC(C)(C(O)=O)S(C)(=O)=O" "?" "InChI=1S/C5H10O4S/c1-5(2,4(6)7)10(3,8)9/h1-3H3,(H,6,7)" "LVWJRYVSTKPXMQ-UHFFFAOYSA-N" FALSE TRUE 5700 4 5 "2585-36-6" "DTXSID50180503" "Nereistoxin dicyanate hydrogen oxalate" "EPA_DSSTox" "CN(C)C(CSC#N)CSC#N" "OC(=O)C(O)=O" "InChI=1S/C7H11N3S2/c1-10(2)7(3-11-5-8)4-12-6-9/h7H,3-4H2,1-2H3" "BOXLJKXGZDMCIU-UHFFFAOYSA-N" FALSE FALSE 125 2 3 "2586-57-4" "DTXSID80889456" "C.I. Direct Blue 22" "EPA_DSSTox" "COC1C=C(C=CC=1N=NC1C2=CC=CC=C2C=CC=1O)C1=CC(OC)=C(C=C1)N=NC1=CC2C(N)=C(C=C(C=2C=C1)S(O)=O)S(O)(=O)=O" "[Na+].[Na+]" "InChI=1S/C34H27N5O8S2/c1-46-29-15-20(21-8-13-27(30(16-21)47-2)38-39-34-23-6-4-3-5-19(23)9-14-28(34)40)7-12-26(29)37-36-22-10-11-24-25(17-22)33(35)32(49(43,44)45)18-31(24)48(41)42/h3-18,40H,35H2,1-2H3,(H,41,42)(H,43,44,45)" "RYHHCMMKYZKIGY-UHFFFAOYSA-N" FALSE TRUE 6700 4 5 "2587-90-8" "DTXSID2041838" "Demephion-S" "EPA_DSSTox" "CSCCSP(=O)(OC)OC" "?" "InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3" "PSTWJANBJOHFQJ-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "25875-51-8" "DTXSID9046813" "Robenidine" "EPA_DSSTox" "ClC1C=CC(C=NNC(=N)NN=CC2C=CC(Cl)=CC=2)=CC=1" "?" "InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)" "MOOFYEJFXBSZGE-UHFFFAOYSA-N" FALSE FALSE 1350 3 4 "2588-03-6" "DTXSID1042283" "Phorate sulfoxide" "EPA_DSSTox" "CCS(=O)CSP(=S)(OCC)OCC" "?" "InChI=1S/C7H17O3PS3/c1-4-9-11(12,10-5-2)13-7-14(8)6-3/h4-7H2,1-3H3" "XRQHTUDGPWMPKX-UHFFFAOYSA-N" TRUE FALSE 2 1 1 "2589-01-7" NA NA "Public_CrossChecked" "C(OC1N=C(N=C(N=1)OCC1CO1)OCC1CO1)C1CO1" "?" "InChI=1S/C12H15N3O6/c1-7(16-1)4-19-10-13-11(20-5-8-2-17-8)15-12(14-10)21-6-9-3-18-9/h7-9H,1-6H2" "BLPURQSRCDKZNX-UHFFFAOYSA-N" FALSE FALSE 1680 3 4 "2589-15-3" NA NA "Public_CrossChecked" "ClC1(Cl)C2(Cl)C3CCC(Cl)C3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C10H7Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h3-5H,1-2H2" "DRKYTUDHOKREMS-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "25900-68-9" NA NA "Public_CrossChecked" "CN(C)C(=O)ON=C(C#N)C1C=CC=CC=1" "?" "InChI=1S/C11H11N3O2/c1-14(2)11(15)16-13-10(8-12)9-6-4-3-5-7-9/h3-7H,1-2H3" "OLJIJBWFHVOPFH-UHFFFAOYSA-N" TRUE FALSE 30.8 1 2 "2591-57-3" NA NA "Public_CrossChecked" "COP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O" "?" "InChI=1S/C9H12NO5PS/c1-3-14-16(17,13-2)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3" "NABCJYMXPFVERX-UHFFFAOYSA-N" TRUE FALSE 2.85 1 1 "2591-66-4" NA NA "Public_CrossChecked" "COP(N)(=S)OC1C=C(Cl)C(Cl)=CC=1Cl" "?" "InChI=1S/C7H7Cl3NO2PS/c1-12-14(11,15)13-7-3-5(9)4(8)2-6(7)10/h2-3H,1H3,(H2,11,15)" "WRWBHVIYUCQSIA-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "2592-62-3" "DTXSID2041543" "6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-3-methyl-6,9-methano-2,4-benzodioxepin" "EPA_DSSTox" "CC1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" "?" "InChI=1S/C11H10Cl6O2/c1-4-18-2-5-6(3-19-4)10(15)8(13)7(12)9(5,14)11(10,16)17/h4-6H,2-3H2,1H3" "VJWJSBXWCZQODM-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "25923-97-1" NA NA "Public_CrossChecked" "CCOP(=S)(OCC)SCSCC1C=CC=CC=1" "?" "InChI=1S/C12H19O2PS3/c1-3-13-15(16,14-4-2)18-11-17-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3" "REAKGZQBPMRQGU-UHFFFAOYSA-N" TRUE FALSE 6 1 2 "2593-14-8" NA NA "Public_CrossChecked" "CCC(C)N" "CC(=O)O" "InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3" "BHRZNVHARXXAHW-UHFFFAOYSA-N" FALSE TRUE 2060 3 5 "2593-15-9" "DTXSID3032547" "Etridiazole" "EPA_DSSTox" "CCOC1=NC(=NS1)C(Cl)(Cl)Cl" "?" "InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3" "KQTVWCSONPJJPE-UHFFFAOYSA-N" FALSE FALSE 1028 3 4 "2595-54-2" "DTXSID0042117" "Mecarbam" "EPA_DSSTox" "CN(C(=O)CSP(=S)(OCC)OCC)C(=O)OCC" "?" "InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3" "KLGMSAOQDHLCOS-UHFFFAOYSA-N" TRUE FALSE 31 1 2 "25953-06-4" "DTXSID4025036" "5-Diethylamino-2-nitrosophenol hydrochloride" "EPA_DSSTox" "CCN(CC)C1C=C(O)C(=CC=1)N=O" "Cl" "InChI=1S/C10H14N2O2/c1-3-12(4-2)8-5-6-9(11-14)10(13)7-8/h5-7,13H,3-4H2,1-2H3" "NXYYRSJPSPRDEO-UHFFFAOYSA-N" FALSE FALSE 315 2 4 "25953-19-9" "DTXSID2022753" "Cefazolin" "EPA_DSSTox" "CC1=NN=C(S1)SCC1CSC2C(NC(=O)CN3C=NN=N3)C(=O)N2C=1C(O)=O" "?" "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)" "MLYYVTUWGNIJIB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25954-13-6" "DTXSID9032406" "Fosamine ammonium" "EPA_DSSTox" "CCOP(O)(=O)C(N)=O" "[NH4+]" "InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)" "UCHDFLNGIZUADY-UHFFFAOYSA-N" FALSE TRUE 2075 3 5 "25956-17-6" "DTXSID4024436" "Allura Red C.I.16035" "EPA_DSSTox" "CC1=CC(N=NC2C3C=CC(=CC=3C=CC=2O)S(O)(=O)=O)=C(C=C1S(O)(=O)=O)OC" "[Na+].[Na+]" "InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)" "UQWIHFJXDRNUDP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "25967-29-7" "DTXSID20180631" "Flutoprazepam" "EPA_DSSTox" "O=C1CN=C(C2C=C(Cl)C=CC=2N1CC1CC1)C1C=CC=CC=1F" "?" "InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2" "OFVXPDXXVSGEPX-UHFFFAOYSA-N" FALSE TRUE 10060 4 5 "2597-03-7" "DTXSID6042280" "Phenthoate" "EPA_DSSTox" "CCOC(=O)C(SP(=S)(OC)OC)C1C=CC=CC=1" "?" "InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3" "XAMUDJHXFNRLCY-UHFFFAOYSA-N" FALSE FALSE 71 2 3 "2597-09-3" NA NA "Public_CrossChecked" "CCN(CCOC(=O)C(CC=C)(CC=C)C1C=CC=CC=1)CC" "?" "InChI=1S/C20H29NO2/c1-5-14-20(15-6-2,18-12-10-9-11-13-18)19(22)23-17-16-21(7-3)8-4/h5-6,9-13H,1-2,7-8,14-17H2,3-4H3" "NSBJDSZHLUZFHI-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "25991-93-9" "DTXSID00180654" "Trichloromethyl methyl perthioxanthate" "EPA_DSSTox" "COC(=S)SSC(Cl)(Cl)Cl" "?" "InChI=1S/C3H3Cl3OS3/c1-7-2(8)9-10-3(4,5)6/h1H3" "PPQNAIIXJVODIW-UHFFFAOYSA-N" FALSE FALSE 1540 3 4 "26002-80-2" "DTXSID7032688" "Phenothrin" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OCC2C=CC=C(C=2)OC2C=CC=CC=2)C1(C)C" "?" "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3" "SBNFWQZLDJGRLK-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "2601-89-0" NA NA "Public_CrossChecked" "N#CC(Cl)CCl" "?" "InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2" "RJJDLPQZNANQDQ-UHFFFAOYSA-N" TRUE FALSE 22 1 2 "26016-98-8" "DTXSID1045873" "Fosfomycin calcium" "EPA_DSSTox" "CC1OC1P(O)(O)=O" "[Ca+2]" "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)" "YMDXZJFXQJVXBF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2602-34-8" "DTXSID90862997" "Oxirane, 2-[[3-(triethoxysilyl)propoxy]methyl]-" "EPA_DSSTox" "CCO[Si](CCCOCC1CO1)(OCC)OCC" "?" "InChI=1S/C12H26O5Si/c1-4-15-18(16-5-2,17-6-3)9-7-8-13-10-12-11-14-12/h12H,4-11H2,1-3H3" "JXUKBNICSRJFAP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2602-46-2" "DTXSID2020185" "C.I. Direct Blue 6" "EPA_DSSTox" "NC1=CC(=CC2C=C(C(N=NC3C=CC(=CC=3)C3C=CC(=CC=3)N=NC3C(=CC4C=C(C=C(N)C=4C=3O)S(O)(=O)=O)S(O)(=O)=O)=C(O)C1=2)S(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+].[Na+].[Na+]" "InChI=1S/C32H24N6O14S4/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)" "IZPWYVQTUVBMCO-UHFFFAOYSA-N" FALSE TRUE 8760 4 5 "26062-79-3" NA NA "Public_CrossChecked" "C[N+](C)(CC=C)CC=C" "?" "InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1" "YIOJGTBNHQAVBO-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "26087-47-8" "DTXSID7058040" "Iprobenfos" "EPA_DSSTox" "CC(C)OP(=O)(OC(C)C)SCC1C=CC=CC=1" "?" "InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3" "FCOAHACKGGIURQ-UHFFFAOYSA-N" FALSE FALSE 550 3 4 "2610-86-8" "DTXSID5042324" "Potassium warfarin" "EPA_DSSTox" "CC(=O)CC(C1=C(O)C2C=CC=CC=2OC1=O)C1C=CC=CC=1" "[K+]" "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3" "PJVWKTKQMONHTI-UHFFFAOYSA-N" FALSE FALSE 58 2 3 "2611-82-7" "DTXSID9021213" "SX purple" "EPA_DSSTox" "OC1=CC=C2C=C(C=C(C2=C1N=NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)" "JZGWEIPJUAIDHM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26129-32-8" NA NA "Public_CrossChecked" "CC(OC1C=CC(=CC=1)OC1C=CC(Cl)=CC=1)C(O)=O" "?" "InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)" "BSFAVVHPEZCASB-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "2615-15-8" "DTXSID2058629" "Hexaethylene glycol" "EPA_DSSTox" "OCCOCCOCCOCCOCCOCCO" "?" "InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2" "IIRDTKBZINWQAW-UHFFFAOYSA-N" FALSE TRUE 32000 4 5 "26155-31-7" "DTXSID2045575" "Morantel tartrate" "EPA_DSSTox" "CC1C=CSC=1C=CC1=NCCCN1C" "O[C@@H]([C@@H](O)C(O)=O)C(O)=O" "InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3" "NVEPPWDVLBMNMB-UHFFFAOYSA-N" FALSE FALSE 926 3 4 "2617-78-9" "DTXSID40180794" "Formamide, N-(4-bromophenyl)- (9CI)" "EPA_DSSTox" "O=CNC1C=CC(Br)=CC=1" "?" "InChI=1S/C7H6BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)" "PYHXNHQAVPSOKT-UHFFFAOYSA-N" FALSE FALSE 1120 3 4 "2617-79-0" "DTXSID00180795" "4-Chloroformanilide" "EPA_DSSTox" "O=CNC1C=CC(Cl)=CC=1" "?" "InChI=1S/C7H6ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)" "LMLFHXMNNHGRRO-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "26171-23-3" "DTXSID2043951" "Tolmetin" "EPA_DSSTox" "CC1C=CC(=CC=1)C(=O)C1=CC=C(CC(O)=O)N1C" "?" "InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)" "UPSPUYADGBWSHF-UHFFFAOYSA-N" FALSE FALSE 293 2 3 "26171-78-8" "DTXSID40885338" "Benzeneacetic acid, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester" "EPA_DSSTox" "CC(C)C1CCC(C)CC1OC(=O)CC1=CC=CC=C1" "?" "InChI=1S/C18H26O2/c1-13(2)16-10-9-14(3)11-17(16)20-18(19)12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3" "GIFKSWTZIAVRIG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26184-62-3" NA NA "Public_CrossChecked" "CCCC(C)O" "?" "InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3" "JYVLIDXNZAXMDK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "262-12-4" "DTXSID8020410" "Dibenzo-p-dioxin" "EPA_DSSTox" "C1=CC=CC2OC3C=CC=CC=3OC=21" "?" "InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" "NFBOHOGPQUYFRF-UHFFFAOYSA-N" FALSE FALSE 1220 3 4 "2621-62-7" "DTXSID9062560" "2,5-Dichloroacetanilide" "EPA_DSSTox" "CC(=O)NC1C=C(Cl)C=CC=1Cl" "?" "InChI=1S/C8H7Cl2NO/c1-5(12)11-8-4-6(9)2-3-7(8)10/h2-4H,1H3,(H,11,12)" "ICZFWTSENFTULW-UHFFFAOYSA-N" FALSE TRUE 4100 3 5 "26225-79-6" "DTXSID8034580" "Ethofumesate" "EPA_DSSTox" "CCOC1OC2C=CC(=CC=2C1(C)C)OS(C)(=O)=O" "?" "InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3" "IRCMYGHHKLLGHV-UHFFFAOYSA-N" FALSE FALSE 1130 3 4 "2623-23-6" "DTXSID7051472" "L-Menthyl acetate" "EPA_DSSTox" "CC(C)C1CCC(C)CC1OC(C)=O" "?" "InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3" "XHXUANMFYXWVNG-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2624-43-3" "DTXSID4022866" "Cyclofenil" "EPA_DSSTox" "CC(=O)OC1C=CC(=CC=1)C(C1C=CC(=CC=1)OC(C)=O)=C1CCCCC1" "?" "InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3" "GVOUFPWUYJWQSK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2624-44-4" "DTXSID4045559" "Ethamsylate" "EPA_DSSTox" "OC1=CC(=C(O)C=C1)S(O)(=O)=O" "CCNCC" "InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)" "IKQCSJBQLWJEPU-UHFFFAOYSA-N" FALSE TRUE 7500 4 5 "26248-87-3" NA NA "Public_CrossChecked" "O=P(OCCCCl)(OCCCCl)OCCCCl" "?" "InChI=1S/C9H18Cl3O4P/c10-4-1-7-14-17(13,15-8-2-5-11)16-9-3-6-12/h1-9H2" "WOURXYYHORRGQO-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "26259-45-0" "DTXSID8037594" "Secbumeton" "EPA_DSSTox" "COC1N=C(NCC)N=C(NC(C)CC)N=1" "?" "InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)" "ZJMZZNVGNSWOOM-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "26266-57-9" "DTXSID6029335" "Sorbitan monohexadecanoate" "EPA_DSSTox" "CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O" "?" "InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3" "IYFATESGLOUGBX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26266-58-0" "DTXSID6027892" "Sorbitan, tri-(9Z)-9-octadecenoate" "EPA_DSSTox" "CCCCCCCCC=CCCCCCCCC(=O)OC1C(OCC1OC(=O)CCCCCCCC=CCCCCCCCC)C(O)COC(=O)CCCCCCCC=CCCCCCCCC" "?" "InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3" "ZBNRGEMZNWHCGA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26266-77-3" "DTXSID6051936" "Dihydroabietyl alcohol" "EPA_DSSTox" "CC(C)C1CCC2C(CCC3C(C)(CO)CCCC32C)=C1" "?" "InChI=1S/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3" "FLMIYUXOBAUKJM-UHFFFAOYSA-N" FALSE TRUE 70000 4 5 "26305-03-3" "DTXSID7046095" "Pepstatin" "EPA_DSSTox" "CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)C(=O)NC(CC(C)C)C(O)CC(O)=O" "?" "InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)" "FAXGPCHRFPCXOO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2631-26-7" "DTXSID50180927" "Carbamic acid, N-methyl-, 3-diethylaminophenyl ester" "EPA_DSSTox" "CNC(=O)OC1=CC(=CC=C1)N(CC)CC" "?" "InChI=1S/C12H18N2O2/c1-4-14(5-2)10-7-6-8-11(9-10)16-12(15)13-3/h6-9H,4-5H2,1-3H3,(H,13,15)" "CZZWOJXFCKBYNE-UHFFFAOYSA-N" FALSE FALSE 91 2 3 "2631-40-5" "DTXSID6042072" "Isoprocarb" "EPA_DSSTox" "CNC(=O)OC1C=CC=CC=1C(C)C" "?" "InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)" "QBSJMKIUCUGGNG-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "26322-14-5" "DTXSID1051937" "Dihexadecyl peroxodicarbonate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC" "?" "InChI=1S/C34H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33(35)39-40-34(36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3" "QWVBGCWRHHXMRM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26328-00-7" NA NA "Public_CrossChecked" "COC1C=C(C=C(OC)C=1OC)C=CC(=O)N1CCN(CC(=O)NC(C)C)CC1" "C(=C/C(=O)O)/C(=O)O" "InChI=1S/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25)" "SGDDXBVRZYARLT-UHFFFAOYSA-N" FALSE FALSE 1295 3 4 "26328-04-1" "DTXSID5046859" "Cinepazide maleate" "EPA_DSSTox" "COC1C=C(C=C(OC)C=1OC)C=CC(=O)N1CCN(CC(=O)N2CCCC2)CC1" "C(/C=C\C(=O)O)(=O)O" "InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3" "RCUDFXMNPQNBDU-UHFFFAOYSA-N" FALSE FALSE 1310 3 4 "2633-54-7" "DTXSID2058041" "Trichlormetaphos-3" "EPA_DSSTox" "COP(=S)(OCC)OC1=CC(Cl)=C(Cl)C=C1Cl" "?" "InChI=1S/C9H10Cl3O3PS/c1-3-14-16(17,13-2)15-9-5-7(11)6(10)4-8(9)12/h4-5H,3H2,1-2H3" "HBKPGGUHRZPDIE-UHFFFAOYSA-N" FALSE FALSE 314 2 4 "2634-33-5" "DTXSID5032523" "1,2-Benzisothiazolin-3-one" "EPA_DSSTox" "O=C1NSC2C=CC=CC=21" "?" "InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)" "DMSMPAJRVJJAGA-UHFFFAOYSA-N" FALSE FALSE 1020 3 4 "2635-10-1" "DTXSID8042139" "Methiocarb sulfoxide" "EPA_DSSTox" "CC1C=C(C=C(C)C=1S(C)=O)OC(=O)NC" "?" "InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)" "FNCMBMZOZQAWJA-UHFFFAOYSA-N" TRUE FALSE 42 1 2 "2636-25-1" "DTXSID10180963" "Phosphinothioic acid, dimethyl-, O-(3-methyl-4-(methylthio)phenyl) ester" "EPA_DSSTox" "CC1C=C(C=CC=1SC)OP(C)(C)=S" "?" "InChI=1S/C10H15OPS2/c1-8-7-9(11-12(2,3)13)5-6-10(8)14-4/h5-7H,1-4H3" "IMWZFUZAMUZWAA-UHFFFAOYSA-N" FALSE FALSE 175 2 3 "2639-63-6" "DTXSID8047559" "Hexyl butyrate" "EPA_DSSTox" "CCCC(=O)OCCCCCC" "?" "InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3" "XAPCMTMQBXLDBB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26399-36-0" "DTXSID2044559" "Profluralin" "EPA_DSSTox" "CCCN(CC1CC1)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O" "?" "InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3" "ITVQAKZNYJEWKS-UHFFFAOYSA-N" FALSE FALSE 1808 3 4 "26401-35-4" "DTXSID6067206" "Diisotridecyl adipate" "EPA_DSSTox" "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C" "?" "InChI=1S/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3" "WPUKZOKYKHYASK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26419-73-8" "DTXSID3042475" "Tirpate" "EPA_DSSTox" "CC1CSC(C)(C=NOC(=O)NC)S1" "?" "InChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)" "GHFMMRFMDHDOBP-UHFFFAOYSA-N" TRUE FALSE 1 1 1 "26445-05-6" NA NA "Public_CrossChecked" "NC1C=CC=CN=1" "?" "InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)" "ICSNLGPSRYBMBD-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "26447-14-3" "DTXSID6051938" "2-[(Methylphenoxy)methyl]oxirane" "EPA_DSSTox" "CC1=CC=C(C=C1)OCC1CC1" "?" "InChI=1S/C11H14O/c1-9-2-6-11(7-3-9)12-8-10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3" "CBBPRWDRQZGFHQ-UHFFFAOYSA-N" FALSE TRUE 5140 4 5 "26447-85-8" "DTXSID10465166" "Methyl 2,2-dithienylglycolate" "EPA_DSSTox" "COC(=O)C(O)(C1=CC=CS1)C1=CC=CS1" "?" "InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3" "SYHWYWHVEQQDMO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "26485-81-4" "DTXSID90181079" "3,5-Pyrazolidinedione, 1,2-diphenyl-4-isopropylidene-" "EPA_DSSTox" "CC(C)=C1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C18H16N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-12H,1-2H3" "PDPQOBMGUDTPIR-UHFFFAOYSA-N" FALSE FALSE 1285 3 4 "26485-82-5" "DTXSID00181080" "3,5-Pyrazolidinedione, 4-sec-butylidene-1,2-diphenyl-" "EPA_DSSTox" "CC(CC)=C1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C19H18N2O2/c1-3-14(2)17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3" "DNDYNVXYUBUZFM-UHFFFAOYSA-N" FALSE TRUE 2020 3 5 "26501-80-4" NA NA "Public_CrossChecked" "O=C1C(Cl)C2(Cl)C3C(COC3Cl)C1(Cl)C2(Cl)Cl" "?" "InChI=1S/C9H6Cl6O2/c10-4-5(16)7(12)2-1-17-6(11)3(2)8(4,13)9(7,14)15/h2-4,6H,1H2" "CRAAWZGPLRCSTQ-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "26523-78-4" "DTXSID8027903" "Phenol, nonyl-, phosphite (3:1)" "EPA_DSSTox" "CCCCCCCCCC1C=CC(=CC=1)OP(OC1C=CC(CCCCCCCCC)=CC=1)OC1C=CC(CCCCCCCCC)=CC=1" "?" "InChI=1S/C45H69O3P/c1-4-7-10-13-16-19-22-25-40-28-34-43(35-29-40)46-49(47-44-36-30-41(31-37-44)26-23-20-17-14-11-8-5-2)48-45-38-32-42(33-39-45)27-24-21-18-15-12-9-6-3/h28-39H,4-27H2,1-3H3" "MGMXGCZJYUCMGY-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "2653-39-6" NA NA "Public_CrossChecked" "C=CC1=CC=C(C=C1)OCC1CO1" "?" "InChI=1S/C11H12O2/c1-2-9-3-5-10(6-4-9)12-7-11-8-13-11/h2-6,11H,1,7-8H2" "AAUXVPAKDMCMMN-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "26530-20-1" "DTXSID1025805" "Octhilinone" "EPA_DSSTox" "CCCCCCCCN1SC=CC1=O" "?" "InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3" "JPMIIZHYYWMHDT-UHFFFAOYSA-N" FALSE FALSE 550 3 4 "2654-58-2" "DTXSID0051940" "4,4-Dimethyl-1-phenyl-3-pyrazolidone" "EPA_DSSTox" "CC1(C)CN(NC1=O)C1C=CC=CC=1" "?" "InChI=1S/C11H14N2O/c1-11(2)8-13(12-10(11)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)" "SJSJAWHHGDPBOC-UHFFFAOYSA-N" TRUE FALSE 30 1 2 "26544-20-7" "DTXSID0034306" "MCPA-isooctyl" "EPA_DSSTox" "CC1C=C(Cl)C=CC=1OCC(=O)OCCCCCC(C)C" "?" "InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3" "PDIYKJRLQHHRAG-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "26544-23-0" "DTXSID3027904" "Phosphorous acid, isodecyl diphenyl ester" "EPA_DSSTox" "CC(C)CCCCCCCOP(OC1C=CC=CC=1)OC1C=CC=CC=1" "?" "InChI=1S/C22H31O3P/c1-20(2)14-8-4-3-5-13-19-23-26(24-21-15-9-6-10-16-21)25-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3" "ADRNSOYXKABLGT-UHFFFAOYSA-N" FALSE TRUE 3840 3 5 "26544-38-7" "DTXSID8027905" "Dihydro-3-(tetrapropenyl)- 2,5-furandione" "EPA_DSSTox" "CC(=CC(C)CC(C)CC(C)C)C1CC(=O)OC1=O" "?" "InChI=1S/C16H26O3/c1-10(2)6-11(3)7-12(4)8-13(5)14-9-15(17)19-16(14)18/h8,10-12,14H,6-7,9H2,1-5H3" "WBRBLKRDTHYRRV-UHFFFAOYSA-N" FALSE TRUE 2550 3 5 "2655-14-3" "DTXSID7058042" "XMC" "EPA_DSSTox" "CC1=CC(=CC(C)=C1)OC(=O)NC" "?" "InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)" "CVQODEWAPZVVBU-UHFFFAOYSA-N" FALSE FALSE 245 2 3 "2655-15-4" "DTXSID9041318" "2,3,5-Trimethylphenyl methylcarbamate" "EPA_DSSTox" "CC1=CC(C)=CC(OC(=O)NC)=C1C" "?" "InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)" "NYOKZHDTNBDPOB-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "2655-19-8" "DTXSID0041690" "Butacarb" "EPA_DSSTox" "CNC(=O)OC1C=C(C=C(C=1)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)" "SLZWBCGZQRRUNG-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "26567-10-2" "DTXSID70460556" "[1,1'-Biphenyl]-2,2'-diol, 3,3',5,5'-tetramethyl-" "EPA_DSSTox" "CC1=CC(C)=C(O)C(=C1)C1=CC(C)=CC(C)=C1O" "?" "InChI=1S/C16H18O2/c1-9-5-11(3)15(17)13(7-9)14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3" "XBDTZNMRTRPDKH-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "26615-21-4" "DTXSID9023756" "Zotepine" "EPA_DSSTox" "CN(C)CCOC1=CC2C=CC=CC=2SC2=CC=C(Cl)C=C21" "?" "InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3" "HDOZVRUNCMBHFH-UHFFFAOYSA-N" FALSE FALSE 306 2 4 "26637-71-8" "DTXSID10181177" "Bicycloheptane, dibromo-" "EPA_DSSTox" "BrC1(Br)C2CCC1CC2" "?" "InChI=1S/C7H10Br2/c8-7(9)5-1-2-6(7)4-3-5/h5-6H,1-4H2" "WQLOPWOVROOXQQ-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "2664-63-3" "DTXSID9047960" "4,4'-Thiodiphenol" "EPA_DSSTox" "OC1C=CC(=CC=1)SC1C=CC(O)=CC=1" "?" "InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" "VWGKEVWFBOUAND-UHFFFAOYSA-N" FALSE TRUE 3362 3 5 "26644-46-2" "DTXSID5032654" "Triforine" "EPA_DSSTox" "O=CNC(N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)" "RROQIUMZODEXOR-UHFFFAOYSA-N" FALSE TRUE 6000 4 5 "2665-30-7" "DTXSID7042225" "O-(p-Nitrophenyl) O-phenyl methylphosphonothioate" "EPA_DSSTox" "CP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OC1C=CC=CC=1" "?" "InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3" "VCLYJTVFGQHHHD-UHFFFAOYSA-N" TRUE FALSE 8 1 2 "26658-19-5" "DTXSID8047054" "Sorbitan tristearate" "EPA_DSSTox" "CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC" "?" "InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3" "IJCWFDPJFXGQBN-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "2666-14-0" "DTXSID8029658" "Phosphonic acid, (1-hydroxyethylidene)bis-, trisodium salt" "EPA_DSSTox" "CC(O)(P(O)(O)=O)P(O)(O)=O" "[Na+].[Na+].[Na+]" "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)" "DBVJJBKOTRCVKF-UHFFFAOYSA-N" FALSE FALSE 1280 3 4 "26662-09-9" NA NA "Public_CrossChecked" "Cc1cc(cc(=O)o1)OP(=O)(OCC)OCC" "?" "InChI=1S/C10H15O6P/c1-4-13-17(12,14-5-2)16-9-6-8(3)15-10(11)7-9/h6-7H,4-5H2,1-3H3" "GJVLNXXXEHRDFJ-UHFFFAOYSA-N" TRUE FALSE 3.34 1 1 "2667-40-5" "DTXSID10181192" "Phosphoric acid, 2,2-bis(ethylthio)ethenyl diethyl ester (9CI)" "EPA_DSSTox" "CCSC(=COP(=O)(OCC)OCC)SCC" "?" "InChI=1S/C10H21O4PS2/c1-5-12-15(11,13-6-2)14-9-10(16-7-3)17-8-4/h9H,5-8H2,1-4H3" "OGXDOCNBMQFRLU-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "2667-41-6" "DTXSID70181193" "GC 3582" "EPA_DSSTox" "CCOP(=O)(OC(C1C=C(Cl)C=C(Cl)C=1)=C(Cl)Cl)OCC" "?" "InChI=1S/C12H13Cl4O4P/c1-3-18-21(17,19-4-2)20-11(12(15)16)8-5-9(13)7-10(14)6-8/h5-7H,3-4H2,1-2H3" "YMDBQHQOQJAEAD-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "2667-49-4" NA NA "Public_CrossChecked" "COP(C)(=S)OC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C8H9Cl2O2PS/c1-11-13(2,14)12-8-4-3-6(9)5-7(8)10/h3-5H,1-2H3" "OOSBSVDOHPTTCT-UHFFFAOYSA-N" FALSE FALSE 159 2 3 "2667-52-9" NA NA "Public_CrossChecked" "CC(C)SCSP(=S)(OC(C)C)OC(C)C" "?" "InChI=1S/C10H23O2PS3/c1-8(2)11-13(14,12-9(3)4)16-7-15-10(5)6/h8-10H,7H2,1-6H3" "CWEJGTFQSUAXKF-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "26675-46-7" "DTXSID3020752" "Isoflurane" "EPA_DSSTox" "FC(F)OC(Cl)C(F)(F)F" "?" "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" "PIWKPBJCKXDKJR-UHFFFAOYSA-N" FALSE TRUE 4770 3 5 "2668-92-0" "DTXSID7042227" "O,O-Diethyl O-naphthaloximide phosphorothioate" "EPA_DSSTox" "CCOP(=S)(ON1C(=O)C2C=CC=C3C=CC=C(C3=2)C1=O)OCC" "?" "InChI=1S/C16H16NO5PS/c1-3-20-23(24,21-4-2)22-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3" "OQMPNMGXNJHPJP-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "26680-54-6" "DTXSID7027910" "2,5-Furandione, dihydro-3-(octenyl)-" "EPA_DSSTox" "CCCCCCC=CC1CC(=O)OC1=O" "?" "InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h7-8,10H,2-6,9H2,1H3" "FLISWPFVWWWNNP-UHFFFAOYSA-N" FALSE FALSE 1098 3 4 "26685-57-4" NA NA "Public_CrossChecked" "CCCCCC(C)C(C)C1=CC2OC(C)(C)C3CCN(CC#C)CC=3C=2C(O)=C1" "?" "InChI=1S/C26H37NO2/c1-7-9-10-11-18(3)19(4)20-15-23(28)25-21-17-27(13-8-2)14-12-22(21)26(5,6)29-24(25)16-20/h2,15-16,18-19,28H,7,9-14,17H2,1,3-6H3" "PNEYWTKVWJBOMD-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "26735-66-0" NA NA "Public_CrossChecked" "CC1CC(C(C(=O)O1)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C18H18O2/c1-13-12-16(14-8-4-2-5-9-14)17(18(19)20-13)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3" "OKRVHEHNCFHKNU-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "26741-53-7" "DTXSID2027911" "Bis(2,4-di-tert-butylphenyl) pentaerythritol diphosphite" "EPA_DSSTox" "CC(C)(C)C1C=C(C=CC=1OP1OCC2(COP(OC3C=CC(=CC=3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C" "?" "InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3" "AIBRSVLEQRWAEG-UHFFFAOYSA-N" FALSE TRUE 5580 4 5 "26748-41-4" "DTXSID7027912" "Neodecaneperoxoic acid, 1,1-dimethylethyl ester" "EPA_DSSTox" "CC(C)(C)OOC(=O)C(C)(CCC(C)C)CC" "?" "InChI=1S/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3" "UJPBHKAGZFOZKS-UHFFFAOYSA-N" FALSE TRUE 8082 4 5 "2675-77-6" "DTXSID2024793" "Chloroneb" "EPA_DSSTox" "COC1C=C(Cl)C(=CC=1Cl)OC" "?" "InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3" "PFIADAMVCJPXSF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26750-50-5" "DTXSID0051942" "Bis(vinylsulphonylmethyl) ether" "EPA_DSSTox" "C=CS(=O)(=O)COCS(=O)(=O)C=C" "?" "InChI=1S/C6H10O5S2/c1-3-12(7,8)5-11-6-13(9,10)4-2/h3-4H,1-2,5-6H2" "KAMCBFNNGGVPPW-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "26762-93-6" "DTXSID5051943" "Diisopropylbenzene hydroperoxide" "EPA_DSSTox" "CC(C)C1C=CC(=CC=1)C(C)(C)OO" "?" "InChI=1S/C12H18O2/c1-9(2)10-5-7-11(8-6-10)12(3,4)14-13/h5-9,13H,1-4H3" "HWCBEGMIBCYKST-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "2678-29-7" "DTXSID90181291" "Acetic acid, thio-, S,S'-hexamethylene ester" "EPA_DSSTox" "CC(=O)SCCCCCCSC(C)=O" "?" "InChI=1S/C10H18O2S2/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3" "CFIOOCBLOLNSED-UHFFFAOYSA-N" FALSE FALSE 504 3 4 "26786-32-3" "DTXSID9047833" "Lofepramine hydrochloride" "EPA_DSSTox" "CN(CCCN1C2=CC=CC=C2CCC2C=CC=CC1=2)CC(=O)C1C=CC(Cl)=CC=1" "Cl" "InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3" "SAPNXPWPAUFAJU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "26787-78-0" "DTXSID3037044" "Amoxicillin" "EPA_DSSTox" "CC1(C)SC2C(NC(=O)C(N)C3C=CC(O)=CC=3)C(=O)N2C1C(O)=O" "?" "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)" "LSQZJLSUYDQPKJ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2680-03-7" "DTXSID0051944" "N,N-Dimethylacrylamide" "EPA_DSSTox" "CN(C)C(=O)C=C" "?" "InChI=1S/C5H9NO/c1-4-5(7)6(2)3/h4H,1H2,2-3H3" "YLGYACDQVQQZSW-UHFFFAOYSA-N" FALSE FALSE 316 2 4 "26818-53-1" NA NA "Public_CrossChecked" "CC(CC)NC(=S)C(=S)NC(C)CC" "?" "InChI=1S/C10H20N2S2/c1-5-7(3)11-9(13)10(14)12-8(4)6-2/h7-8H,5-6H2,1-4H3,(H,11,13)(H,12,14)" "SWSRADGPGOTAJT-UHFFFAOYSA-N" TRUE FALSE 6 1 2 "2682-20-4" "DTXSID2034259" "2-Methyl-3(2H)-isothiazolone" "EPA_DSSTox" "CN1SC=CC1=O" "?" "InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3" "BEGLCMHJXHIJLR-UHFFFAOYSA-N" FALSE FALSE 105 2 3 "26844-12-2" "DTXSID7048370" "Indoramin" "EPA_DSSTox" "O=C(NC1CCN(CCC2=CNC3C=CC=CC2=3)CC1)C1C=CC=CC=1" "?" "InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)" "JXZZEXZZKAWDSP-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "26846-51-5" "DTXSID1067257" "1(4H)-Naphthalenone, 8-amino-2,6-dibromo-5-hydroxy-4-imino-" "EPA_DSSTox" "[H]N=C1C=C(Br)C(=O)C2C(N)=CC(Br)=C(O)C1=2" "?" "InChI=1S/C10H6Br2N2O2/c11-3-1-5(13)7-8(9(3)15)6(14)2-4(12)10(7)16/h1-2,13,16H,14H2" "VSUFHHMQOAFXIU-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "26859-72-3" NA NA "Public_CrossChecked" "OC1(C2C=CC=CC=2C2=NCCN12)C1C=CC(F)=CC=1" "?" "InChI=1S/C16H13FN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2" "FVOUPQLWOHOBOF-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "2686-99-9" "DTXSID1040322" "3,4,5-Trimethylphenyl methylcarbamate" "EPA_DSSTox" "CNC(=O)OC1C=C(C)C(C)=C(C)C=1" "?" "InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)" "AUQAUAIUNJIIEP-UHFFFAOYSA-N" FALSE FALSE 178 2 3 "26864-56-2" "DTXSID5049021" "Penfluridol" "EPA_DSSTox" "OC1(CCN(CCCC(C2C=CC(F)=CC=2)C2C=CC(F)=CC=2)CC1)C1C=C(C(Cl)=CC=1)C(F)(F)F" "?" "InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2" "MDLAAYDRRZXJIF-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "2687-91-4" "DTXSID3044413" "1-Ethyl-2-pyrrolidinone" "EPA_DSSTox" "CCN1CCCC1=O" "?" "InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3" "ZFPGARUNNKGOBB-UHFFFAOYSA-N" FALSE FALSE 1350 3 4 "2687-94-7" "DTXSID4036435" "N-Octyl-2-pyrrolidone" "EPA_DSSTox" "CCCCCCCCN1CCCC1=O" "?" "InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3" "WPPOGHDFAVQKLN-UHFFFAOYSA-N" FALSE TRUE 2050 3 5 "26896-48-0" "DTXSID9044900" "Tricyclodecanedimethanol" "EPA_DSSTox" "OCC1CC2CC1C1CCC(CO)C21" "?" "InChI=1S/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2" "OTLDLKLSNZMTTA-UHFFFAOYSA-N" FALSE TRUE 2250 3 5 "26907-37-9" "DTXSID90181413" "Bis-A-tda" "EPA_DSSTox" "C(NC1=NN=CS1)NC1=NN=CS1" "?" "InChI=1S/C5H6N6S2/c1(6-4-10-8-2-12-4)7-5-11-9-3-13-5/h2-3H,1H2,(H,6,10)(H,7,11)" "WMAHFAYLCMTHCB-UHFFFAOYSA-N" FALSE FALSE 260 2 3 "2691-41-0" "DTXSID3024237" "Cyclotetramethylenetetranitramine" "EPA_DSSTox" "[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2" "UZGLIIJVICEWHF-UHFFFAOYSA-N" FALSE TRUE 5500 4 5 "26921-17-5" "DTXSID3047504" "Timolol maleate salt" "EPA_DSSTox" "CC(C)(C)NCC(O)COC1=NSN=C1N1CCOCC1" "C(/C=C\C(=O)O)(=O)O" "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3" "BLJRIMJGRPQVNF-UHFFFAOYSA-N" FALSE FALSE 1028 3 4 "2694-54-4" "DTXSID4044901" "Triallyl trimellitate" "EPA_DSSTox" "C=CCOC(=O)C1=CC=C(C=C1C(=O)OCC=C)C(=O)OCC=C" "?" "InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2" "GRPURDFRFHUDSP-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "26944-48-9" NA NA "Public_CrossChecked" "CC1(C)C2CCC1(C)C(O)C2NC(=O)NS(=O)(=O)C1=CC=C(C)C=C1" "?" "InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)" "RMTYNAPTNBJHQI-UHFFFAOYSA-N" FALSE TRUE 18000 4 5 "26957-73-3" "DTXSID5073456" "1,3,5-Triazine-2(1H)-thione, tetrahydro-5-(2-hydroxyethyl)-" "EPA_DSSTox" "OCCN1CNC(=S)NC1" "?" "InChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)" "NATVVRFRJHJKDJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2698-41-1" "DTXSID9020297" "(2-Chlorobenzylidene)propanedinitrile" "EPA_DSSTox" "N#CC(=CC1=CC=CC=C1Cl)C#N" "?" "InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H" "JJNZXLAFIPKXIG-UHFFFAOYSA-N" FALSE FALSE 178 2 3 "2700-89-2" NA NA "Public_CrossChecked" "CS(=O)(=O)C(Cl)=CCl" "?" "InChI=1S/C3H4Cl2O2S/c1-8(6,7)3(5)2-4/h2H,1H3" "ZWKSNOSGZRTFMP-UHFFFAOYSA-N" FALSE FALSE 61 2 3 "2701-86-2" "DTXSID8041402" "2-Chloro-1-(2,5-dichlorophenyl)vinyl diethyl phosphate" "EPA_DSSTox" "CCOP(=O)(OC(=CCl)C1=CC(Cl)=CC=C1Cl)OCC" "?" "InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3" "SRZOWOUWGAIUTI-UHFFFAOYSA-N" TRUE FALSE 35 1 2 "27013-89-4" "DTXSID70181496" "Phenol, p-isooctyl-" "EPA_DSSTox" "CC(C)CCCCCC1C=CC(O)=CC=1" "?" "InChI=1S/C14H22O/c1-12(2)6-4-3-5-7-13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3" "HVXRCAWUNAOCTA-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "27014-42-2" NA NA "Public_CrossChecked" "OCCOCCN(CCN(CCOCCO)CCOCCO)CCOCCO" "?" "InChI=1S/C18H40N2O8/c21-7-15-25-11-3-19(4-12-26-16-8-22)1-2-20(5-13-27-17-9-23)6-14-28-18-10-24/h21-24H,1-18H2" "VZNCZGIMPKAVMR-UHFFFAOYSA-N" FALSE TRUE 9900.00000000001 4 5 "2702-72-9" "DTXSID4027496" "2,4-D sodium salt" "EPA_DSSTox" "OC(=O)COC1C=CC(Cl)=CC=1Cl" "[Na+]" "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" "OVSKIKFHRZPJSS-UHFFFAOYSA-N" FALSE FALSE 552 3 4 "27022-50-0" "DTXSID50181510" "Abbott 40060" "EPA_DSSTox" "FC(F)(F)C1=NN=C2C3C=CC=CC=3C=CN12" "?" "InChI=1S/C11H6F3N3/c12-11(13,14)10-16-15-9-8-4-2-1-3-7(8)5-6-17(9)10/h1-6H" "VCCLTMGHQTUHGC-UHFFFAOYSA-N" FALSE FALSE 660 3 4 "2703-37-9" NA NA "Public_CrossChecked" "CCS(=O)CCSP(=S)(OC)OC" "?" "InChI=1S/C6H15O3PS3/c1-4-13(7)6-5-12-10(11,8-2)9-3/h4-6H2,1-3H3" "UILALIJMTSYZSE-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "2703-61-9" NA NA "Public_CrossChecked" "CC(=CC(=O)OCC1C=CC=CC=1)OP(=O)(OC)OC" "?" "InChI=1S/C13H17O6P/c1-11(19-20(15,16-2)17-3)9-13(14)18-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3" "GZMFAOPDGXFQBN-UHFFFAOYSA-N" FALSE FALSE 56 2 3 "27035-30-9" "DTXSID70181517" "Oxametacin" "EPA_DSSTox" "CC1=C(CC(=O)NO)C2C=C(C=CC=2N1C(=O)C1C=CC(Cl)=CC=1)OC" "?" "InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)" "AJRNYCDWNITGHF-UHFFFAOYSA-N" FALSE FALSE 78 2 3 "2705-87-5" "DTXSID8044755" "Prop-2-en-1-yl 3-cyclohexylpropanoate" "EPA_DSSTox" "C=CCOC(=O)CCC1CCCCC1" "?" "InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2" "TWXUTZNBHUWMKJ-UHFFFAOYSA-N" FALSE FALSE 585 3 4 "27050-40-4" NA NA "Public_CrossChecked" "CCCN1CCCC1=NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C13H16Cl2N2/c1-2-7-17-8-3-4-13(17)16-10-5-6-11(14)12(15)9-10/h5-6,9H,2-4,7-8H2,1H3" "HJWREMKULQQRIA-UHFFFAOYSA-N" FALSE TRUE 2120 3 5 "27060-91-9" "DTXSID6023072" "Flutazolam" "EPA_DSSTox" "OCCN1C(=O)CN2CCOC2(C2=CC=CC=C2F)C2=CC(Cl)=CC=C12" "?" "InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2" "WMFSSTNVXWNLKI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "27076-30-8" "DTXSID4067278" "Propanamide, 3-[(2-hydroxyethyl)amino]-" "EPA_DSSTox" "NC(=O)CCNCCO" "?" "InChI=1S/C5H12N2O2/c6-5(9)1-2-7-3-4-8/h7-8H,1-4H2,(H2,6,9)" "WRLAXUYIDLSRHV-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "27097-43-4" NA NA "Public_CrossChecked" "OC1(C2C=CC=CC=2C2=NCCN12)C1=CC(Cl)=CC=C1" "?" "InChI=1S/C16H13ClN2O/c17-12-5-3-4-11(10-12)16(20)14-7-2-1-6-13(14)15-18-8-9-19(15)16/h1-7,10,20H,8-9H2" "OYWHYTUIHQDEED-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "27097-44-5" NA NA "Public_CrossChecked" "OC1(C2=C(Cl)C=CC=C2C2=NCCN12)C1C=CC=CC=1" "?" "InChI=1S/C16H13ClN2O/c17-13-8-4-7-12-14(13)16(20,11-5-2-1-3-6-11)19-10-9-18-15(12)19/h1-8,20H,9-10H2" "KGXSWLWIHQIERE-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "27114-11-0" NA NA "Public_CrossChecked" "O=C(CC1C=CC(F)=CC=1)CCN1CC2CCC3C=CC=CC=3N2CC1" "Cl.Cl" "InChI=1S/C22H25FN2O/c23-19-8-5-17(6-9-19)15-21(26)11-12-24-13-14-25-20(16-24)10-7-18-3-1-2-4-22(18)25/h1-6,8-9,20H,7,10-16H2" "WIARTRBUKNOPBJ-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "27138-31-4" "DTXSID6027921" "Di(propylene glycol) dibenzoate" "EPA_DSSTox" "CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1" "?" "InChI=1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3" "IZYUWBATGXUSIK-UHFFFAOYSA-N" FALSE TRUE 3295 3 5 "27199-40-2" "DTXSID6045117" "Pifexole" "EPA_DSSTox" "ClC1=CC=CC=C1C1=NC(=NO1)C1C=CN=CC=1" "?" "InChI=1S/C13H8ClN3O/c14-11-4-2-1-3-10(11)13-16-12(17-18-13)9-5-7-15-8-6-9/h1-8H" "YXVGPSQAIBDQJD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2720-19-6" NA NA "Public_CrossChecked" "COP(=S)(CC)OC1C=C(Cl)C(Br)=CC=1Cl" "?" "InChI=1S/C9H10BrCl2O2PS/c1-3-15(16,13-2)14-9-5-7(11)6(10)4-8(9)12/h4-5H,3H2,1-2H3" "TWNWPCMKTMUIBD-UHFFFAOYSA-N" FALSE FALSE 80 2 3 "2720-73-2" "DTXSID2062610" "Carbonodithioic acid, O-pentyl ester, potassium salt (1:1)" "EPA_DSSTox" "CCCCCOC(S)=S" "[K+]" "InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)" "QWENMOXLTHDKDL-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "27203-92-5" "DTXSID90858931" "Tramadol" "EPA_DSSTox" "CN(C)CC1CCCCC1(O)C1C=C(C=CC=1)OC" "?" "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3" "TVYLLZQTGLZFBW-UHFFFAOYSA-N" FALSE FALSE 228 2 3 "27205-24-9" NA NA "Public_CrossChecked" "CCSC(C)CC=O" "?" "InChI=1S/C6H12OS/c1-3-8-6(2)4-5-7/h5-6H,3-4H2,1-2H3" "SIWPVNYSXLWJNM-UHFFFAOYSA-N" FALSE TRUE 2997 3 5 "27223-35-4" NA NA "Public_CrossChecked" "CN1C2C=CC(Cl)=CC=2C2(OC(C)=CC(=O)N2CC1=O)C1C=CC=CC=1" "?" "InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3" "PWAJCNITSBZRBL-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "27223-49-0" "DTXSID7058044" "Proparthrin" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OCC2C=C(CC#C)OC=2C)C1(C)C" "?" "InChI=1S/C19H24O3/c1-7-8-15-10-14(13(4)22-15)11-21-18(20)17-16(9-12(2)3)19(17,5)6/h1,9-10,16-17H,8,11H2,2-6H3" "WXBHKHTWAPLUSQ-UHFFFAOYSA-N" FALSE TRUE 14000 4 5 "272451-65-7" "DTXSID4047672" "Flubendiamide" "EPA_DSSTox" "CC(C)(CS(C)(=O)=O)NC(=O)C1=C(I)C=CC=C1C(=O)NC1=CC=C(C=C1C)C(F)(C(F)(F)F)C(F)(F)F" "?" "InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)" "ZGNITFSDLCMLGI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2728-04-3" "DTXSID60865298" "N,N-Diethyl-2-methylbenzamide" "EPA_DSSTox" "CC1C=CC=CC=1C(=O)N(CC)CC" "?" "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3" "KUYQDJOFVBGZID-UHFFFAOYSA-N" FALSE FALSE 1210 3 4 "2728-05-4" "DTXSID40876903" "BENZAMIDE, N,N-DIETHYL-4-METHYL-" "EPA_DSSTox" "CC1C=CC(=CC=1)C(=O)N(CC)CC" "?" "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3" "PUZORFQMRDHKBT-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "27292-19-9" "DTXSID70181734" "9,9-Fluorenedipropionic acid, diethyl ester" "EPA_DSSTox" "CCOC(=O)CCC1(CCC(=O)OCC)C2C=CC=CC=2C2C=CC=CC1=2" "?" "InChI=1S/C23H26O4/c1-3-26-21(24)13-15-23(16-14-22(25)27-4-2)19-11-7-5-9-17(19)18-10-6-8-12-20(18)23/h5-12H,3-4,13-16H2,1-2H3" "YIXZOKLYUUEIEW-UHFFFAOYSA-N" FALSE TRUE 6170 4 5 "27304-13-8" "DTXSID9044166" "(+/-)-Oxychlordane" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3C(C4OC4(Cl)C3Cl)C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H" "VWGNQYSIWFHEQU-UHFFFAOYSA-N" FALSE FALSE 457 2 4 "27311-52-0" "DTXSID10181758" "2,2'-Methylenebis(4-aminophenol) dihydrochloride" "EPA_DSSTox" "NC1=CC(CC2C=C(N)C=CC=2O)=C(O)C=C1" "Cl.Cl" "InChI=1S/C13H14N2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5,14-15H2" "HLIGKHFHQXRAOX-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "27312-93-2" NA NA "Public_CrossChecked" "CCN(CCC(=O)N1C2=CC(=CC=C2SC2C=CC=CC1=2)C(F)(F)F)CC" "Cl" "InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3" "VHEOUJNDDFHPGJ-UHFFFAOYSA-N" FALSE FALSE 860 3 4 "27314-13-2" "DTXSID8024234" "Norflurazon" "EPA_DSSTox" "CNC1C=NN(C(=O)C=1Cl)C1=CC(=CC=C1)C(F)(F)F" "?" "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3" "NVGOPFQZYCNLDU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "27318-87-2" NA NA "Public_CrossChecked" "COC1C=C(C=C(C=1)OC)OCC(O)CO" "?" "InChI=1S/C11H16O5/c1-14-9-3-10(15-2)5-11(4-9)16-7-8(13)6-12/h3-5,8,12-13H,6-7H2,1-2H3" "ZSCBAJZMNJWRTI-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "2735-04-8" "DTXSID7043829" "2,4-Dimethoxyaniline" "EPA_DSSTox" "COC1=CC(=CC=C1N)OC" "?" "InChI=1S/C8H11NO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,9H2,1-2H3" "GEQNZVKIDIPGCO-UHFFFAOYSA-N" FALSE FALSE 464 2 4 "27355-22-2" "DTXSID2058045" "Fthalide" "EPA_DSSTox" "O=C1OCC2=C1C(Cl)=C(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2" "NMWKWBPNKPGATC-UHFFFAOYSA-N" FALSE TRUE 20000 4 5 "2736-18-7" "DTXSID00890564" "2,4-Dichloro-6-hydroxy-s-triazine sodium salt)" "EPA_DSSTox" "O=C1NC(Cl)=NC(Cl)=N1" "[Na+]" "InChI=1S/C3HCl2N3O/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)" "YKUDHBLDJYZZQS-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "27442-58-6" NA NA "Public_CrossChecked" "CC(C)COP(=O)(OCC#C)C1C=CC=CC=1" "?" "InChI=1S/C13H17O3P/c1-4-10-15-17(14,16-11-12(2)3)13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3" "ZILCWJCEYQKAFV-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "27451-36-1" NA NA "Public_CrossChecked" "C=CC(O)CC#N" "?" "InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2" "PBCLOVRWBLGJQA-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "27458-93-1" "DTXSID4051952" "Isooctadecan-1-ol" "EPA_DSSTox" "CC(C)CCCCCCCCCCCCCCCO" "?" "InChI=1S/C18H38O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h18-19H,3-17H2,1-2H3" "WNWHHMBRJJOGFJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "27458-94-2" NA NA "Public_CrossChecked" "CC(C)CCCCCCO" "?" "InChI=1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3" "QDTDKYHPHANITQ-UHFFFAOYSA-N" FALSE TRUE 2979 3 5 "274671-61-3" "DTXSID9035969" "N,N-Diethyl-2-(4-methylbenzyloxy) ethylamine hydrochloride" "EPA_DSSTox" "CC1C=CC(COCCN(CC)CC)=CC=1" "Cl" "InChI=1S/C14H23NO/c1-4-15(5-2)10-11-16-12-14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3" "DUPRTBOVJMCXIM-UHFFFAOYSA-N" FALSE FALSE 531 3 4 "2747-31-1" NA NA "Public_CrossChecked" "C[N+](C)([O-])C1C=CC(=CC=1)N=NC1C=CC=CC=1" "?" "InChI=1S/C14H15N3O/c1-17(2,18)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3" "XHTVNOLAJVJNLK-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "27470-51-5" "DTXSID6021296" "Suxibuzone" "EPA_DSSTox" "CCCCC1(COC(=O)CCC(O)=O)C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)" "ONWXNHPOAGOMTG-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "2748-88-1" "DTXSID2046834" "Miripirium chloride" "EPA_DSSTox" "CCCCCCCCCCCCCC[N+]1C=CC(C)=CC=1" "[Cl-]" "InChI=1S/C20H36N/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-20(2)16-19-21/h15-16,18-19H,3-14,17H2,1-2H3/q+1" "JDKRQGOIZPRQRU-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "275-51-4" "DTXSID2059770" "Azulene" "EPA_DSSTox" "C1=CC=C2C=CC=CC=C21" "?" "InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H" "CUFNKYGDVFVPHO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "27512-72-7" "DTXSID50181939" "Ethychlozate" "EPA_DSSTox" "CCOC(=O)CC1NN=C2C=CC(Cl)=CC2=1" "?" "InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)" "GLPZEHFBLBYFHN-UHFFFAOYSA-N" FALSE TRUE 4800 3 5 "2752-71-8" "DTXSID20181941" "Carbamic acid, methyl-, carvacryl ester" "EPA_DSSTox" "CC1=CC=C(C=C1OC(=O)NC)C(C)C" "?" "InChI=1S/C12H17NO2/c1-8(2)10-6-5-9(3)11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)" "IGOIEFUCTIBKFZ-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "2752-81-0" NA NA "Public_CrossChecked" "CNC(=O)OC1C=C(C=CC=1Cl)C(C)C" "?" "InChI=1S/C11H14ClNO2/c1-7(2)8-4-5-9(12)10(6-8)15-11(14)13-3/h4-7H,1-3H3,(H,13,14)" "CZGFTPWPELNYCV-UHFFFAOYSA-N" TRUE FALSE 21 1 2 "2753-45-9" "DTXSID1045372" "Mebeverine hydrochloride" "EPA_DSSTox" "CCN(CCCCOC(=O)C1=CC(OC)=C(C=C1)OC)C(C)CC1C=CC(=CC=1)OC" "Cl" "InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3" "VYVKHNNGDFVQGA-UHFFFAOYSA-N" FALSE FALSE 1540 3 4 "27554-26-3" "DTXSID0027933" "Diisooctyl phthalate" "EPA_DSSTox" "CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C" "?" "InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3" "IJFPVINAQGWBRJ-UHFFFAOYSA-N" FALSE TRUE 22000 4 5 "2758-06-7" "DTXSID10883725" "Ethanaminium, 2-bromo-N,N,N-trimethyl-, bromide (1:1)" "EPA_DSSTox" "C[N+](C)(C)CCBr" "[Br-]" "InChI=1S/C5H13BrN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1" "VQHMRKMHWCMMTG-UHFFFAOYSA-N" FALSE FALSE 190 2 3 "2759-71-9" "DTXSID3041827" "Cypromid" "EPA_DSSTox" "O=C(NC1C=C(Cl)C(Cl)=CC=1)C1CC1" "?" "InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)" "PLQDLOBGKJCDSZ-UHFFFAOYSA-N" FALSE FALSE 215 2 3 "27591-69-1" NA NA "Public_CrossChecked" "CCN(CCOC1C=C2C(=O)C3C=C(C=CC=3C2=CC=1)OCCN(CC)CC)CC" "Cl.Cl" "InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3" "MPMFCABZENCRHV-UHFFFAOYSA-N" FALSE FALSE 852 3 4 "27591-74-8" NA NA "Public_CrossChecked" "CC(=CC(=O)OC(C)C1C=CC=CC=1)OP(=O)(OCC)OCC" "?" "InChI=1S/C16H23O6P/c1-5-19-23(18,20-6-2)22-13(3)12-16(17)21-14(4)15-10-8-7-9-11-15/h7-12,14H,5-6H2,1-4H3" "XBMYITJFLVDXEE-UHFFFAOYSA-N" FALSE FALSE 65 2 3 "27603-25-4" "DTXSID70865385" "1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)-" "EPA_DSSTox" "CS(=O)(=O)C1=NN=C(S1)C(F)(F)F" "?" "InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3" "SQLPTSMJAQPVKR-UHFFFAOYSA-N" FALSE FALSE 311.9 2 4 "27605-76-1" "DTXSID7058048" "Probenazole" "EPA_DSSTox" "C=CCOC1=NS(=O)(=O)C2=CC=CC=C21" "?" "InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2" "WHHIPMZEDGBUCC-UHFFFAOYSA-N" FALSE TRUE 2030 3 5 "2763-96-4" "DTXSID5041069" "Muscimol" "EPA_DSSTox" "NCC1=CC(O)=NO1" "?" "InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)" "ZJQHPWUVQPJPQT-UHFFFAOYSA-N" TRUE FALSE 45 1 2 "2764-72-9" "DTXSID6034554" "Diquat" "EPA_DSSTox" "C1C[N+]2C=CC=CC=2C2C=CC=C[N+]=21" "?" "InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2" "SYJFEGQWDCRVNX-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "27653-49-2" "DTXSID70182029" "Diamino-5-phenyl-6-ethylpyrimidine, 2,4-" "EPA_DSSTox" "CCC1=NC(N)=NC(N)=C1C1C=CC=CC=1" "?" "InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)" "XREDUPOVEQDQQS-UHFFFAOYSA-N" FALSE FALSE 126 2 3 "27676-62-6" "DTXSID0027935" "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-" "EPA_DSSTox" "CC(C)(C)C1=CC(CN2C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C2=O)=CC(=C1O)C(C)(C)C" "?" "InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3" "VNQNXQYZMPJLQX-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "27684-90-8" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1C=C(F)C=CC=1OC" "?" "InChI=1S/C15H24FNO/c1-6-11(2)14(10-17(3)4)13-9-12(16)7-8-15(13)18-5/h7-9,11,14H,6,10H2,1-5H3" "RNLQFNIHSHJRPG-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "27684-92-0" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1C=C(Cl)C=CC=1OCC" "?" "InChI=1S/C16H26ClNO/c1-6-12(3)15(11-18(4)5)14-10-13(17)8-9-16(14)19-7-2/h8-10,12,15H,6-7,11H2,1-5H3" "NSIXVLNBYJVILE-UHFFFAOYSA-N" FALSE FALSE 632 3 4 "27724-96-5" "DTXSID3046459" "Cetraxate hydrochloride" "EPA_DSSTox" "NCC1CCC(CC1)C(=O)OC1=CC=C(CCC(O)=O)C=C1" "Cl" "InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)" "FHRSHSOEWXUORL-UHFFFAOYSA-N" FALSE FALSE 1503 3 4 "27726-31-4" "DTXSID20182079" "Pivcephalexin hydrochloride" "EPA_DSSTox" "CC1CSC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C=1C(=O)OCOC(=O)C(C)(C)C" "Cl" "InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)" "DIGADQKVPFDJSI-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "27776-01-8" "DTXSID8041666" "Benzyltoluene" "EPA_DSSTox" "CC1=CC=CC=C1CC1C=CC=CC=1" "?" "InChI=1S/C14H14/c1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3" "PQTAUFTUHHRKSS-UHFFFAOYSA-N" FALSE TRUE 3015 3 5 "27778-78-5" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1=CC(Cl)=C(C=C1)OC" "?" "InChI=1S/C15H24ClNO/c1-6-11(2)13(10-17(3)4)12-7-8-15(18-5)14(16)9-12/h7-9,11,13H,6,10H2,1-5H3" "FLPXRJWWTNHJSL-UHFFFAOYSA-N" FALSE FALSE 454 2 4 "27778-80-9" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1=CC(Cl)=C(C=C1)OCC" "?" "InChI=1S/C16H26ClNO/c1-6-12(3)14(11-18(4)5)13-8-9-16(19-7-2)15(17)10-13/h8-10,12,14H,6-7,11H2,1-5H3" "DYGSHKTZVHORCX-UHFFFAOYSA-N" FALSE FALSE 451 2 4 "27778-82-1" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1C=C(F)C=CC=1OCC" "?" "InChI=1S/C16H26FNO/c1-6-12(3)15(11-18(4)5)14-10-13(17)8-9-16(14)19-7-2/h8-10,12,15H,6-7,11H2,1-5H3" "STXLVWICZNDMHD-UHFFFAOYSA-N" FALSE FALSE 324 2 4 "27778-84-3" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1C=C(Cl)C=CC=1OCCC" "?" "InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3" "IZIQTDPOYZJBRO-UHFFFAOYSA-N" FALSE FALSE 561 3 4 "27778-86-5" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1=CC(Cl)=C(C=C1)OCCC" "?" "InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(11-16(17)18)15(12-19(4)5)13(3)7-2/h8-9,11,13,15H,6-7,10,12H2,1-5H3" "MBSYIRVXRYXKQC-UHFFFAOYSA-N" FALSE FALSE 741 3 4 "27778-88-7" NA NA "Public_CrossChecked" "CC(CC)C(CN(C)C)C1=CC(Cl)=C(C=C1)OCCCC" "?" "InChI=1S/C18H30ClNO/c1-6-8-11-21-18-10-9-15(12-17(18)19)16(13-20(4)5)14(3)7-2/h9-10,12,14,16H,6-8,11,13H2,1-5H3" "HSYYTQFJYQPZPX-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "2778-04-3" "DTXSID2041911" "Endothion" "EPA_DSSTox" "COC1=COC(CSP(=O)(OC)OC)=CC1=O" "?" "InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3" "YCAGGFXSFQFVQL-UHFFFAOYSA-N" TRUE FALSE 23 1 2 "2778-41-8" "DTXSID2073304" "Benzene, 1,4-bis(1-isocyanato-1-methylethyl)-" "EPA_DSSTox" "CC(C)(N=C=O)C1C=CC(=CC=1)C(C)(C)N=C=O" "?" "InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-5-7-12(8-6-11)14(3,4)16-10-18/h5-8H,1-4H3" "AGJCSCSSMFRMFQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2778-42-9" "DTXSID4027498" "1,3-Bis(2-isocyanatopropan-2-yl)benzene" "EPA_DSSTox" "CC(C)(N=C=O)C1C=C(C=CC=1)C(C)(C)N=C=O" "?" "InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3" "AZYRZNIYJDKRHO-UHFFFAOYSA-N" FALSE TRUE 4600 3 5 "2781-11-5" "DTXSID2029242" "Diethyl((diethanolamino)methyl)phosphonate" "EPA_DSSTox" "CCOP(=O)(CN(CCO)CCO)OCC" "?" "InChI=1S/C9H22NO5P/c1-3-14-16(13,15-4-2)9-10(5-7-11)6-8-12/h11-12H,3-9H2,1-2H3" "CCJKFLLIJCGHMO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "27811-88-7" "DTXSID80182131" "Trichlorodinitrobenzene" "EPA_DSSTox" "[O-][N+](=O)C1=CC(Cl)=C(Cl)C(Cl)=C1[N+]([O-])=O" "?" "InChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)6(11(14)15)5(9)4(2)8/h1H" "AKQZAPAZPCWKJI-UHFFFAOYSA-N" FALSE FALSE 425 2 4 "27813-02-1" NA NA "Public_CrossChecked" "CC(=C)C(=O)OCC(C)O" "?" "InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3" "VHSHLMUCYSAUQU-UHFFFAOYSA-N" FALSE TRUE 11200 4 5 "2782-40-3" "DTXSID70182140" "Benzamide, N-butyl-" "EPA_DSSTox" "CCCCNC(=O)C1C=CC=CC=1" "?" "InChI=1S/C11H15NO/c1-2-3-9-12-11(13)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)" "BAULSHLTGVOYKM-UHFFFAOYSA-N" FALSE TRUE 5140 4 5 "2782-70-9" "DTXSID2040280" "S-{4-[(Dimethoxyphosphorothioyl)sulfanyl]benzyl} O,O-dimethyl phosphorodithioate" "EPA_DSSTox" "COP(=S)(OC)SC1C=CC(CSP(=S)(OC)OC)=CC=1" "?" "InChI=1S/C11H18O4P2S4/c1-12-16(18,13-2)20-9-10-5-7-11(8-6-10)21-17(19,14-3)15-4/h5-8H,9H2,1-4H3" "LHYALRHWTJKPFK-UHFFFAOYSA-N" FALSE FALSE 265 2 3 "2782-91-4" "DTXSID5026126" "1,1,3,3-Tetramethyl-2-thiourea" "EPA_DSSTox" "CN(C)C(=S)N(C)C" "?" "InChI=1S/C5H12N2S/c1-6(2)5(8)7(3)4/h1-4H3" "MNOILHPDHOHILI-UHFFFAOYSA-N" FALSE FALSE 920 3 4 "2783-94-0" "DTXSID6021456" "FD&C Yellow 6" "EPA_DSSTox" "OC1C=CC2=CC(=CC=C2C=1N=NC1C=CC(=CC=1)S(O)(=O)=O)S(O)(=O)=O" "[Na+].[Na+]" "InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25)" "KEYWXKLGZZGHMT-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "27833-18-7" "DTXSID80474528" "Epiboldenone" "EPA_DSSTox" "CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2O" "?" "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3" "RSIHSRDYCUFFLA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2784-27-2" NA NA "Public_CrossChecked" "OC1C=CC(=CC=1)C1(NC(=O)NC1=O)C1C=CC=CC=1" "?" "InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)" "XEEDURHPFVXALT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "27848-84-6" "DTXSID7045607" "Nicergoline" "EPA_DSSTox" "COC12CC(CN(C)C1CC1=CN(C)C3=CC=CC2=C13)COC(=O)C1C=NC=C(Br)C=1" "?" "InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3" "YSEXMKHXIOCEJA-UHFFFAOYSA-N" FALSE FALSE 1193 3 4 "2785-87-7" "DTXSID2047199" "2-Methoxy-4-propylphenol" "EPA_DSSTox" "CCCC1=CC(OC)=C(O)C=C1" "?" "InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3" "PXIKRTCSSLJURC-UHFFFAOYSA-N" FALSE TRUE 2600 3 5 "27858-07-7" NA NA "Public_CrossChecked" "BrC1=CC=C(C2C(Br)=C(Br)C(Br)=C(Br)C=2Br)C(Br)=C1Br" "?" "InChI=1S/C12H2Br8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H" "NDRKXFLZSRHAJE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "27879-29-4" NA NA "Public_CrossChecked" "CC(C(C)C1C=CC(C[N+](CC)(CC)CC)=CC=1)C1C=CC=CC=1" "[Cl-]" "InChI=1S/C23H34N/c1-6-24(7-2,8-3)18-21-14-16-23(17-15-21)20(5)19(4)22-12-10-9-11-13-22/h9-17,19-20H,6-8,18H2,1-5H3/q+1" "MRSZGSBZFGVHFC-UHFFFAOYSA-N" FALSE TRUE 2180 3 5 "2789-92-6" "DTXSID50182183" "Anthranilic acid, 3,5-dichloro-" "EPA_DSSTox" "NC1C(=CC(Cl)=CC=1Cl)C(O)=O" "?" "InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)" "KTHTXLUIEAIGCD-UHFFFAOYSA-N" FALSE TRUE 4120 3 5 "27891-14-1" NA NA "Public_CrossChecked" "CC(CC)N(C(C)CC)C(=O)C1C(Cl)=CC=CC=1Cl" "?" "InChI=1S/C15H21Cl2NO/c1-5-10(3)18(11(4)6-2)15(19)14-12(16)8-7-9-13(14)17/h7-11H,5-6H2,1-4H3" "ACZAVKVQOOZHDY-UHFFFAOYSA-N" FALSE FALSE 1450 3 4 "27896-84-0" "DTXSID50885405" "1H-Benzimidazole, 6-nitro-, nitrate (1:1)" "EPA_DSSTox" "[O-][N+](=O)C1=CC2NC=NC=2C=C1" "O[N+]([O-])=O" "InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)" "XPAZGLFMMUODDK-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "27912-14-7" "DTXSID6020777" "Levobunolol hydrochloride" "EPA_DSSTox" "CC(C)(C)NCC(O)COC1=CC=CC2C(=O)CCCC=21" "Cl" "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3" "IXHBTMCLRNMKHZ-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "27942-00-3" NA NA "Public_CrossChecked" "C[n]1ccc(=O)[nH]c1=O" "?" "InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)" "XBCXJKGHPABGSD-UHFFFAOYSA-N" FALSE TRUE 8150 4 5 "27945-43-3" "DTXSID00182219" "4(3H)-Quinazolinone, 3-(3,5-dimethyl-4-hydroxyphenyl)-2-methyl-" "EPA_DSSTox" "CC1C=C(C=C(C)C=1O)N1C(=O)C2C=CC=CC=2N=C1C" "?" "InChI=1S/C17H16N2O2/c1-10-8-13(9-11(2)16(10)20)19-12(3)18-15-7-5-4-6-14(15)17(19)21/h4-9,20H,1-3H3" "JENZANUHKHDPCZ-UHFFFAOYSA-N" FALSE FALSE 230 2 3 "27954-37-6" "DTXSID4042460" "Tetrafluron" "EPA_DSSTox" "CN(C)C(=O)NC1=CC(=CC=C1)OC(F)(F)C(F)F" "?" "InChI=1S/C11H12F4N2O2/c1-17(2)10(18)16-7-4-3-5-8(6-7)19-11(14,15)9(12)13/h3-6,9H,1-2H3,(H,16,18)" "FCAKZZMVXCLLHM-UHFFFAOYSA-N" FALSE FALSE 1265 3 4 "27955-94-8" "DTXSID2037712" "4,4',4-Ethane-1,1,1-triyltriphenol" "EPA_DSSTox" "CC(C1C=CC(O)=CC=1)(C1C=CC(O)=CC=1)C1C=CC(O)=CC=1" "?" "InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3" "BRPSWMCDEYMRPE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "27959-26-8" "DTXSID9048722" "Nicomolol" "EPA_DSSTox" "OC1C(COC(=O)C2C=NC=CC=2)(COC(=O)C2C=NC=CC=2)CCCC1(COC(=O)C1C=NC=CC=1)COC(=O)C1C=NC=CC=1" "?" "InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2" "VRAHPESAMYMDQI-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "2797-51-5" "DTXSID1041390" "2-Amino-3-chloro-1,4-naphthoquinone" "EPA_DSSTox" "NC1=C(Cl)C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2" "OBLNWSCLAYSJJR-UHFFFAOYSA-N" FALSE FALSE 1360 3 4 "27970-79-2" "DTXSID0029341" "3-Pentanone, 1-hydroxy-2-methyl-" "EPA_DSSTox" "CCC(=O)C(C)CO" "?" "InChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h5,7H,3-4H2,1-2H3" "JYEMLYGXHDIVRA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "28005-74-5" "DTXSID9051955" "2,2'-[(2-Methylphenyl)imino]bisethanol" "EPA_DSSTox" "CC1C=CC=CC=1N(CCO)CCO" "?" "InChI=1S/C11H17NO2/c1-10-4-2-3-5-11(10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3" "LWAFETVQZHKDIS-UHFFFAOYSA-N" FALSE TRUE 2200 3 5 "2801-68-5" "DTXSID2091540" "(+/-) -1-(2,5-Dimethoxyphenyl)-2-aminopropane" "EPA_DSSTox" "COC1C=CC(=CC=1CC(C)N)OC" "?" "InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3" "LATVFYDIBMDBSY-UHFFFAOYSA-N" FALSE FALSE 171 2 3 "2807-30-9" "DTXSID1027500" "2-Propoxyethanol" "EPA_DSSTox" "CCCOCCO" "?" "InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3" "YEYKMVJDLWJFOA-UHFFFAOYSA-N" FALSE TRUE 3089 3 5 "281-23-2" "DTXSID5022017" "Adamantane" "EPA_DSSTox" "C1C2CC3CC1CC(C2)C3" "?" "InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2" "ORILYTVJVMAKLC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2814-20-2" "DTXSID1027502" "2-Isopropyl-6-methyl-4-pyrimidone" "EPA_DSSTox" "CC1=CC(=O)N=C(N1)C(C)C" "?" "InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)" "AJPIUNPJBFBUKK-UHFFFAOYSA-N" FALSE TRUE 2700 3 5 "28140-60-5" "DTXSID4051958" "3-Anilinoacraldehyde anil, HCl salt" "EPA_DSSTox" "C(=CC=NC1C=CC=CC=1)NC1C=CC=CC=1" "Cl" "InChI=1S/C15H14N2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-13,16H" "ZFYNTCNECVPHDZ-UHFFFAOYSA-N" FALSE FALSE 1130 3 4 "28156-60-7" "DTXSID30182424" "Poly-N-(2-hydroxyethyl)acrylamide" "EPA_DSSTox" "C=CC(=O)NCCO" "?" "InChI=1S/C5H9NO2/c1-2-5(8)6-3-4-7/h2,7H,1,3-4H2,(H,6,8)" "UUORTJUPDJJXST-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "28173-59-3" "DTXSID8067361" "Carbonic acid, 2-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]ethyl phenyl ester" "EPA_DSSTox" "NC1C2=C(C(O)=CC=1OCCOC(=O)OC1C=CC=CC=1)C(=O)C1C=CC=CC=1C2=O" "?" "InChI=1S/C23H17NO7/c24-20-17(29-10-11-30-23(28)31-13-6-2-1-3-7-13)12-16(25)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h1-9,12,25H,10-11,24H2" "GLLYQJVICPAIGW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "28175-97-5" "DTXSID80182454" "GS 31144" "EPA_DSSTox" "CC1=CC(=O)N=C(N1)C(C)(C)O" "?" "InChI=1S/C8H12N2O2/c1-5-4-6(11)10-7(9-5)8(2,3)12/h4,12H,1-3H3,(H,9,10,11)" "YJVZSRAHZKCRKI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "28178-42-9" "DTXSID9051959" "2,6-Diisopropylphenyl isocyanate" "EPA_DSSTox" "CC(C)C1=CC=CC(C(C)C)=C1N=C=O" "?" "InChI=1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3" "FEUFNKALUGDEMQ-UHFFFAOYSA-N" FALSE FALSE 1414 3 4 "2818-89-5" "DTXSID20182458" "Benzoselenazole, 2,5-dimethyl-" "EPA_DSSTox" "CC1=NC2C(=CC=CC=2C)[Se]1" "?" "InChI=1S/C9H9NSe/c1-6-4-3-5-8-9(6)10-7(2)11-8/h3-5H,1-2H3" "QOCDXWOQEUNOQG-UHFFFAOYSA-N" FALSE FALSE 1060 3 4 "28213-87-8" NA NA "Public_CrossChecked" "CNC(=O)ON=C1C(Cl)C2CC1C(C2)C#N" "?" "InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)" "QCQPGRMMDFIQMB-UHFFFAOYSA-N" TRUE FALSE 24 1 2 "28217-97-2" "DTXSID2058049" "Chloromethiuron" "EPA_DSSTox" "CC1=CC(Cl)=CC=C1NC(=S)N(C)C" "?" "InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)" "IBZZDPVVVSNQOY-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "28231-03-0" "DTXSID3051961" "Cedr-8(15)-en-4-ol" "EPA_DSSTox" "CC1(C)C2C(O)CC(C)C32CC1C(=C)CC3" "?" "InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-13,16H,1,5-8H2,2-4H3" "XXEZIFFYVUWPSP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "28249-77-6" "DTXSID6024337" "Thiobencarb" "EPA_DSSTox" "CCN(CC)C(=O)SCC1C=CC(Cl)=CC=1" "?" "InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3" "QHTQREMOGMZHJV-UHFFFAOYSA-N" FALSE FALSE 920 3 4 "2830-87-7" NA NA "Public_CrossChecked" "COP(=S)(OC)SC(C(=O)NCC)C(=O)NCC" "?" "InChI=1S/C9H19N2O4PS2/c1-5-10-8(12)7(9(13)11-6-2)18-16(17,14-3)15-4/h7H,5-6H2,1-4H3,(H,10,12)(H,11,13)" "YUGAHGZEFZNBOZ-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "28300-74-5" "DTXSID3039240" "Antimony potassium tartrate trihydrate" "EPA_DSSTox" "OC(=O)C(O)C(O)C(O)=O" "O=C([O-])[C@@H]([C@@H]([O-])C(=O)[O-])[O-] |&1:3,4|.[Sb+3].[Sb+3].[K+]" "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)" "FEWJPZIEWOKRBE-UHFFFAOYSA-N" FALSE FALSE 115 2 3 "2835-39-4" "DTXSID4039233" "Allyl isovalerate" "EPA_DSSTox" "CC(C)CC(=O)OCC=C" "?" "InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3" "HOMAGVUCNZNWBC-UHFFFAOYSA-N" FALSE FALSE 230 2 3 "2835-95-2" "DTXSID9024489" "5-Amino-2-methylphenol" "EPA_DSSTox" "CC1C=CC(N)=CC=1O" "?" "InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3" "DBFYESDCPWWCHN-UHFFFAOYSA-N" FALSE TRUE 3600 3 5 "283594-90-1" "DTXSID1034929" "Spiromesifen" "EPA_DSSTox" "CC(C)(C)CC(=O)OC1=C(C2C(C)=CC(C)=CC=2C)C(=O)OC21CCCC2" "?" "InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3" "GOLXNESZZPUPJE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2836-32-0" "DTXSID6047153" "Glycolic acid sodium salt" "EPA_DSSTox" "OCC(O)=O" "[Na+]" "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)" "AEMRFAOFKBGASW-UHFFFAOYSA-N" FALSE TRUE 7110 4 5 "28382-15-2" "DTXSID5034694" "Maleic hydrazide, potassium salt" "EPA_DSSTox" "OC1=CCC(=O)N=N1" "[K+]" "InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1,7H,2H2" "IRBXDIKTBDQVOK-UHFFFAOYSA-N" FALSE TRUE 3900 3 5 "28395-03-1" "DTXSID5022699" "Bumetanide" "EPA_DSSTox" "CCCCNC1=CC(=CC(=C1OC1C=CC=CC=1)S(N)(=O)=O)C(O)=O" "?" "InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)" "MAEIEVLCKWDQJH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2840-28-0" "DTXSID8044414" "3-Amino-4-chlorobenzoic acid" "EPA_DSSTox" "NC1C=C(C=CC=1Cl)C(O)=O" "?" "InChI=1S/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)" "DMGFVJVLVZOSOE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2842-38-8" "DTXSID00182633" "Ethanol, 2-(cyclohexylamino)-" "EPA_DSSTox" "OCCNC1CCCCC1" "?" "InChI=1S/C8H17NO/c10-7-6-9-8-4-2-1-3-5-8/h8-10H,1-7H2" "MGUMZJAQENFQKN-UHFFFAOYSA-N" FALSE TRUE 38300 4 5 "28434-00-6" "DTXSID2039336" "S-Bioallethrin" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" "?" "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3" "ZCVAOQKBXKSDMS-UHFFFAOYSA-N" FALSE FALSE 430 2 4 "28434-01-7" "DTXSID2034382" "Bioresmethrin" "EPA_DSSTox" "CC(C)=CC1C(C(=O)OCC2C=C(CC3C=CC=CC=3)OC=2)C1(C)C" "?" "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3" "VEMKTZHHVJILDY-UHFFFAOYSA-N" FALSE FALSE 1244 3 4 "284462-37-9" "DTXSID10586507" "4-(4-Aminophenoxy)-N-methylpyridine-2-carboxamide" "EPA_DSSTox" "CNC(=O)C1=CC(=CC=N1)OC1C=CC(N)=CC=1" "?" "InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)" "RXZZBPYPZLAEFC-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "28472-97-1" "DTXSID9027942" "Nonanedioic acid, diisodecyl ester" "EPA_DSSTox" "CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C" "?" "InChI=1S/C29H56O4/c1-26(2)20-14-8-6-12-18-24-32-28(30)22-16-10-5-11-17-23-29(31)33-25-19-13-7-9-15-21-27(3)4/h26-27H,5-25H2,1-4H3" "WLLCYXDFVBWGBU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "28508-28-3" NA NA "Public_CrossChecked" "CCC(C)N" "OP(=O)(O)O" "InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3" "BHRZNVHARXXAHW-UHFFFAOYSA-N" FALSE FALSE 1770 3 4 "2852-07-5" "DTXSID5073959" "1,3-Butadiene, 1,1,2-trichloro-" "EPA_DSSTox" "C=CC(Cl)=C(Cl)Cl" "?" "InChI=1S/C4H3Cl3/c1-2-3(5)4(6)7/h2H,1H2" "ZFBGKBGUMMBBMY-UHFFFAOYSA-N" FALSE FALSE 680 3 4 "2853-69-2" "DTXSID40182753" "Pteridine, 6-o-tolyl-2,4,7-triamino-" "EPA_DSSTox" "CC1C=CC=CC=1C1=NC2=C(N=C(N)N=C2N)N=C1N" "?" "InChI=1S/C13H13N7/c1-6-4-2-3-5-7(6)8-10(14)18-12-9(17-8)11(15)19-13(16)20-12/h2-5H,1H3,(H6,14,15,16,18,19,20)" "GXCOXYQKWSWCGG-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "28534-37-4" "DTXSID80182757" "Salicylamide, 5-methoxy-" "EPA_DSSTox" "COC1=CC(C(N)=O)=C(O)C=C1" "?" "InChI=1S/C8H9NO3/c1-12-5-2-3-7(10)6(4-5)8(9)11/h2-4,10H,1H3,(H2,9,11)" "VLSVEVCSHFHKEM-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "28548-09-6" NA NA "Public_CrossChecked" "OC1C2C3OC3C1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl" "?" "InChI=1S/C12H8Cl6O2/c13-8-9(14)11(16)4-2-5(19)1(6-7(2)20-6)3(4)10(8,15)12(11,17)18/h1-7,19H" "VRHKKHANKOOSAH-UHFFFAOYSA-N" TRUE FALSE 1.2 1 1 "28558-32-9" "DTXSID2034960" "Thiabendazole hypophosphite" "EPA_DSSTox" "C1=NC(=CS1)C1NC2C=CC=CC=2N=1" "P(O)=O" "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" "WJCNZQLZVWNLKY-UHFFFAOYSA-N" FALSE TRUE 3100 3 5 "28559-00-4" "DTXSID3041825" "Cypendazole" "EPA_DSSTox" "COC(=O)NC1=NC2C=CC=CC=2N1C(=O)NCCCCCC#N" "?" "InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23)" "MKZGVGOBXZJKGV-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "2856-75-9" "DTXSID60182775" "Modaline sulfate" "EPA_DSSTox" "CC1=NC=CN=C1N1CCCCC1" "S(O)(O)(=O)=O" "InChI=1S/C10H15N3/c1-9-10(12-6-5-11-9)13-7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3" "BJHCGMHPEKLROM-UHFFFAOYSA-N" FALSE FALSE 730 3 4 "28562-70-1" "DTXSID20182776" "Furcarbanil [ISO]" "EPA_DSSTox" "CC1OC(C)=CC=1C(=O)NC1C=CC=CC=1" "?" "InChI=1S/C13H13NO2/c1-9-8-12(10(2)16-9)13(15)14-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)" "XEPBBUCQCXXTGR-UHFFFAOYSA-N" FALSE FALSE 64 2 3 "28570-58-3" "DTXSID00182779" "Benzoic acid, p-(3-(benzyloxy)-1H-indazol-1-yl)-, butyl ester" "EPA_DSSTox" "CCCCOC(=O)C1C=CC(=CC=1)N1N=C(OCC2C=CC=CC=2)C2C=CC=CC1=2" "?" "InChI=1S/C25H24N2O3/c1-2-3-17-29-25(28)20-13-15-21(16-14-20)27-23-12-8-7-11-22(23)24(26-27)30-18-19-9-5-4-6-10-19/h4-16H,2-3,17-18H2,1H3" "KFHOWWCLCYDJJC-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "28610-84-6" NA NA "Public_CrossChecked" "CCOC(=O)c1c[n+](C)c2CCCC(C)[n]2c1=O" "COS(=O)(=O)[O-]" "InChI=1S/C13H19N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h8-9H,4-7H2,1-3H3/q+1" "JOWRFSPJFXLGGY-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "28616-48-0" NA NA "Public_CrossChecked" "CN(C)P(=O)(OP(=O)(OCC)N(C)C)OCC" "?" "InChI=1S/C8H22N2O5P2/c1-7-13-16(11,9(3)4)15-17(12,10(5)6)14-8-2/h7-8H2,1-6H3" "IZTQPCTXSWRFSB-UHFFFAOYSA-N" TRUE FALSE 12.4 1 2 "28657-80-9" "DTXSID8022822" "Cinoxacin" "EPA_DSSTox" "CCN1N=C(C(=O)C2C=C3OCOC3=CC1=2)C(O)=O" "?" "InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)" "VDUWPHTZYNWKRN-UHFFFAOYSA-N" FALSE TRUE 3610 3 5 "2866-43-5" "DTXSID8051966" "2,2'-Thiophene-2,5-diylbis(benzoxazole)" "EPA_DSSTox" "C1=CC=CC2OC(=NC=21)C1=CC=C(S1)C1=NC2=CC=CC=C2O1" "?" "InChI=1S/C18H10N2O2S/c1-3-7-13-11(5-1)19-17(21-13)15-9-10-16(23-15)18-20-12-6-2-4-8-14(12)22-18/h1-10H" "UGFSLKRMHPGLFU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2866-82-2" "DTXSID40182819" "Benzamide, N-(4-chlorophenyl)-" "EPA_DSSTox" "O=C(NC1C=CC(Cl)=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C13H10ClNO/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)" "PJFPJLMLHHTWDZ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2867-47-2" "DTXSID1027504" "2-(Dimethylamino)ethyl methacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCCN(C)C" "?" "InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3" "JKNCOURZONDCGV-UHFFFAOYSA-N" FALSE FALSE 455 2 4 "286938-65-6" "DTXSID40182854" "Capryl methicone" "EPA_DSSTox" "CCCCCCCCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C" "?" "InChI=1S/C21H50O2Si3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-26(8,22-24(2,3)4)23-25(5,6)7/h9-21H2,1-8H3" "CIAZJIQGPOGZDS-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "287-29-6" "DTXSID60883356" "Silacyclobutane" "EPA_DSSTox" "C1CC[SiH2]1" "?" "InChI=1S/C3H8Si/c1-2-4-3-1/h1-4H2" "QZYLHXTXFGOILC-UHFFFAOYSA-N" FALSE FALSE 1539 3 4 "287-92-3" "DTXSID6024886" "Cyclopentane" "EPA_DSSTox" "C1CCCC1" "?" "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" "RGSFGYAAUTVSQA-UHFFFAOYSA-N" FALSE TRUE 11400 4 5 "2871-01-4" "DTXSID2021236" "HC Red 3" "EPA_DSSTox" "NC1=CC(=C(C=C1)NCCO)[N+]([O-])=O" "?" "InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2" "GZGZVOLBULPDFD-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "2872-48-2" "DTXSID1062677" "9,10-Anthracenedione, 1,4-diamino-2-methoxy-" "EPA_DSSTox" "COC1C=C(N)C2=C(C(=O)C3=CC=CC=C3C2=O)C=1N" "?" "InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3" "TUXJTJITXCHUEL-UHFFFAOYSA-N" FALSE FALSE 891 3 4 "2872-96-0" NA NA "Public_CrossChecked" "COP(=O)(OC(Br)C(Cl)(Cl)Br)OC1C=CC=CC=1" "?" "InChI=1S/C9H9Br2Cl2O4P/c1-15-18(14,17-8(10)9(11,12)13)16-7-5-3-2-4-6-7/h2-6,8H,1H3" "OJZFHKHNSOWXOB-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "2873-97-4" "DTXSID1024916" "Diacetone acrylamide" "EPA_DSSTox" "CC(=O)CC(C)(C)NC(=O)C=C" "?" "InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)" "OMNKZBIFPJNNIO-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "28730-17-8" "DTXSID8042137" "Methfuroxam" "EPA_DSSTox" "CC1C(C(=O)NC2C=CC=CC=2)=C(C)OC=1C" "?" "InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)" "ZWJNEYVWPYIKMB-UHFFFAOYSA-N" FALSE FALSE 1470 3 4 "28743-45-5" NA NA "Public_CrossChecked" "CN(C)C1C=CC=C2N=C3C=CC=C(C3=CC=12)[N+]([O-])=O" "[Cl-]" "InChI=1S/C15H13N3O2/c1-17(2)14-7-3-5-12-10(14)9-11-13(16-12)6-4-8-15(11)18(19)20/h3-9H,1-2H3" "VLPVTFQMSDZWRU-UHFFFAOYSA-N" TRUE FALSE 24 1 2 "2876-78-0" "DTXSID2042143" "Methyl 1-naphthaleneacetate" "EPA_DSSTox" "COC(=O)CC1C=CC=C2C=CC=CC2=1" "?" "InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3" "YGGXZTQSGNFKPJ-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "28770-01-6" "DTXSID30865447" "3-Oxazolidineethanol, 2-(1-methylethyl)-" "EPA_DSSTox" "CC(C)C1OCCN1CCO" "?" "InChI=1S/C8H17NO2/c1-7(2)8-9(3-5-10)4-6-11-8/h7-8,10H,3-6H2,1-2H3" "DZARITHRMKPIQB-UHFFFAOYSA-N" FALSE FALSE NA NA 4 "28772-56-7" "DTXSID9032589" "Bromadiolone" "EPA_DSSTox" "OC1C2C=CC=CC=2OC(=O)C=1C(CC(O)C1=CC=C(C=C1)C1=CC=C(Br)C=C1)C1=CC=CC=C1" "?" "InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2" "OWNRRUFOJXFKCU-UHFFFAOYSA-N" TRUE FALSE 0.49 1 1 "28782-19-6" "DTXSID20182958" "Flavoxate succinate" "EPA_DSSTox" "CC1=C(OC2C(=CC=CC=2C(=O)OCCN2CCCCC2)C1=O)C1C=CC=CC=1" "OC(=O)CCC(O)=O" "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3" "SPIUTQOUKAMGCX-UHFFFAOYSA-N" FALSE FALSE 1445 3 4 "28782-42-5" "DTXSID0022931" "Difenoxin" "EPA_DSSTox" "N#CC(CCN1CCC(CC1)(C(O)=O)C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)" "UFIVBRCCIRTJTN-UHFFFAOYSA-N" FALSE FALSE 149 2 3 "28785-06-0" "DTXSID6067412" "Benzaldehyde, 4-propyl-" "EPA_DSSTox" "CCCC1=CC=C(C=C1)C=O" "?" "InChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3" "MAUCRURSQMOFGV-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "28789-80-2" "DTXSID30182969" "2,2-Dimethyl-2,3-dihydrobenzofuranyl-7-N-dimethoxyphosphinothioyl-N-methylcarbamate" "EPA_DSSTox" "CN(C(=O)OC1C=CC=C2CC(C)(C)OC=12)P(=S)(OC)OC" "?" "InChI=1S/C14H20NO5PS/c1-14(2)9-10-7-6-8-11(12(10)20-14)19-13(16)15(3)21(22,17-4)18-5/h6-8H,9H2,1-5H3" "GGQXYZBUENNNRV-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "288-32-4" "DTXSID2029616" "Imidazole" "EPA_DSSTox" "C1NC=CN=1" "?" "InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)" "RAXXELZNTBOGNW-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "288-88-0" "DTXSID6027131" "1H-1,2,4-Triazole" "EPA_DSSTox" "C1=NNC=N1" "?" "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)" "NSPMIYGKQJPBQR-UHFFFAOYSA-N" FALSE FALSE 1648 3 4 "28802-49-5" "DTXSID5073458" "Furan, dimethyl-" "EPA_DSSTox" "CC1C=COC=1C" "?" "InChI=1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3" "FJSKXQVRKZTKSI-UHFFFAOYSA-N" FALSE FALSE 300 2 4 "28805-78-9" "DTXSID7042069" "Isonoruron" "EPA_DSSTox" "CN(C)C(=O)NC1CCC2C1C1CC2CC1" "?" "InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)" "QOBMKVRRANLSMZ-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "2883-98-9" NA NA "Public_CrossChecked" "CC=CC1C=C(OC)C(=CC=1OC)OC" "?" "InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3" "RKFAZBXYICVSKP-UHFFFAOYSA-N" FALSE FALSE 1010 3 4 "2885-39-4" NA NA "Public_CrossChecked" "CC(=O)OC1(C)CC(C)C(=O)C(C1)C(O)CC1CC(=O)NC(=O)C1" "?" "InChI=1S/C17H25NO6/c1-9-7-17(3,24-10(2)19)8-12(16(9)23)13(20)4-11-5-14(21)18-15(22)6-11/h9,11-13,20H,4-8H2,1-3H3,(H,18,21,22)" "UFDHNJJHPSGMFX-UHFFFAOYSA-N" TRUE FALSE 0.158 1 1 "28861-00-9" "DTXSID10652913" "N-Carbamoyl-3-methoxy-O,alpha-dimethyl-L-tyrosine" "EPA_DSSTox" "CC(CC1C=C(OC)C(=CC=1)OC)(NC(N)=O)C(O)=O" "?" "InChI=1S/C13H18N2O5/c1-13(11(16)17,15-12(14)18)7-8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,16,17)(H3,14,15,18)" "ZAWWRCDFZPMIQT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "28874-51-3" "DTXSID50183074" "Sodium pidolate" "EPA_DSSTox" "OC(=O)C1CCC(=O)N1" "[Na+]" "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)" "ODHCTXKNWHHXJC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2889-58-9" "DTXSID2073308" "Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-" "EPA_DSSTox" "CC(=C)C1=CC=C(C=C1)C(C)(C)N=C=O" "?" "InChI=1S/C13H15NO/c1-10(2)11-5-7-12(8-6-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3" "JRLLJITWABKEKE-UHFFFAOYSA-N" FALSE TRUE 4400 3 5 "2890-61-1" NA NA "Public_CrossChecked" "CC1(CCCCC1)C(=O)Cl" "?" "InChI=1S/C8H13ClO/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3" "STPXIOFWKOIYHX-UHFFFAOYSA-N" FALSE FALSE NA NA NA "28911-01-5" "DTXSID6046763" "Triazolam" "EPA_DSSTox" "CC1=NN=C2CN=C(C3C=C(Cl)C=CC=3N21)C1C=CC=CC=1Cl" "?" "InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" "JOFWLTCLBGQGBO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2893-78-9" "DTXSID3024994" "Sodium dichloroisocyanurate" "EPA_DSSTox" "O=C1N(Cl)C(=O)NC(=O)N1Cl" "[Na+]" "InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)" "CEJLBZWIKQJOAT-UHFFFAOYSA-N" FALSE FALSE 1420 3 4 "28950-61-0" NA NA "Public_CrossChecked" "OS(=O)(=O)C1C=C(C=CC=1C=CC1C=CC(=CC=1S(O)(=O)=O)NC1N=C(NC2C=CC(=CC=2)S(O)(=O)=O)N=C(N=1)N1CCOCC1)NC1=NC(NC2C=CC(=CC=2)S(O)(=O)=O)=NC(=N1)N1CCOCC1" "[Na+].[Na+].[Na+]" "InChI=1S/C40H40N12O14S4/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)" "NPURLJROFREPHW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2896-70-0" "DTXSID4044905" "(2,2,6,6-Tetramethyl-4-oxopiperidin-1-yl)oxidanyl" "EPA_DSSTox" "CC1(C)CC(=O)CC(C)(C)N1O" "?" "InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3" "KMEUSKGEUADGET-UHFFFAOYSA-N" FALSE FALSE 1464 3 4 "28968-05-0" NA NA "Public_CrossChecked" "OC(=O)C1CCC2=CC(=CC=C21)C1CCCCC1" "?" "InChI=1S/C16H20O2/c17-16(18)15-9-7-13-10-12(6-8-14(13)15)11-4-2-1-3-5-11/h6,8,10-11,15H,1-5,7,9H2,(H,17,18)" "BKEWDCUQDVDPHC-UHFFFAOYSA-N" FALSE FALSE 287 2 3 "28968-07-2" NA NA "Public_CrossChecked" "OC(=O)C1CCC2=CC(C3CCCCC3)=C(Cl)C=C21" "?" "InChI=1S/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)" "OIRAEJWYWSAQNG-UHFFFAOYSA-N" TRUE FALSE 41 1 2 "28968-09-4" NA NA "Public_CrossChecked" "OC(=O)C1CCC2=CC(C3CCCCC3)=C(Cl)C=C21" "?" "InChI=1S/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)" "OIRAEJWYWSAQNG-UHFFFAOYSA-N" TRUE FALSE 35 1 2 "2898-11-5" NA NA "Public_CrossChecked" "CN1CCN=C(C2=CC(Cl)=CC=C12)C1C=CC=CC=1" "Cl" "InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3" "YLCXGBZIZBEVPZ-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "2898-12-6" "DTXSID1048708" "Medazepam" "EPA_DSSTox" "CN1CCN=C(C2C=C(Cl)C=CC1=2)C1C=CC=CC=1" "?" "InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3" "YLCXGBZIZBEVPZ-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "28998-48-3" NA NA "Public_CrossChecked" "OC1C=C2C(CCC2=CC=1C1CCCCC1)C(O)=O" "?" "InChI=1S/C16H20O3/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12,17H,1-7H2,(H,18,19)" "WSKCLYSPBODMHR-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "28998-50-7" NA NA "Public_CrossChecked" "COC(=O)C1CCC2=CC(=CC=C21)C1CCCCC1" "?" "InChI=1S/C17H22O2/c1-19-17(18)16-10-8-14-11-13(7-9-15(14)16)12-5-3-2-4-6-12/h7,9,11-12,16H,2-6,8,10H2,1H3" "CPBGSLIVFJMDAK-UHFFFAOYSA-N" FALSE FALSE 410 2 4 "28998-51-8" NA NA "Public_CrossChecked" "COC(=O)C1CCC2=CC(=CC=C21)C1CCCCC1" "?" "InChI=1S/C17H22O2/c1-19-17(18)16-10-8-14-11-13(7-9-15(14)16)12-5-3-2-4-6-12/h7,9,11-12,16H,2-6,8,10H2,1H3" "CPBGSLIVFJMDAK-UHFFFAOYSA-N" FALSE FALSE 254 2 3 "2901-13-5" "DTXSID90282994" "ethyl 2-methyl-2-phenylpropanoate" "EPA_DSSTox" "CC(C)(C(=O)OCC)C1C=CC=CC=1" "?" "InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3" "OFYSAFPKXXTYLU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "29026-74-2" "DTXSID20183268" "2-Isopropoxyaniline" "EPA_DSSTox" "CC(C)OC1C=CC=CC=1N" "?" "InChI=1S/C9H13NO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3" "PZOZYLSYQJYXBI-UHFFFAOYSA-N" FALSE FALSE 840 3 4 "2905-62-6" "DTXSID1027506" "3,5-Dichlorobenzoyl chloride" "EPA_DSSTox" "O=C(Cl)C1C=C(Cl)C=C(Cl)C=1" "?" "InChI=1S/C7H3Cl3O/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H" "GGHLXLVPNZMBQR-UHFFFAOYSA-N" FALSE FALSE 794 3 4 "29050-11-1" NA NA "Public_CrossChecked" "O=C1C2=CC(Cl)=CC=C2OC2CCON12" "?" "InChI=1S/C10H8ClNO3/c11-6-1-2-8-7(5-6)10(13)12-9(15-8)3-4-14-12/h1-2,5,9H,3-4H2" "XWXVKXXKKLBDDJ-UHFFFAOYSA-N" FALSE FALSE 1550 3 4 "29053-27-8" NA NA "Public_CrossChecked" "CC1CC2OC3C=CC(Cl)=CC=3C(=O)N2O1" "?" "InChI=1S/C11H10ClNO3/c1-6-4-10-13(16-6)11(14)8-5-7(12)2-3-9(8)15-10/h2-3,5-6,10H,4H2,1H3" "OJGJQQNLRVNIKE-UHFFFAOYSA-N" FALSE FALSE 1160 3 4 "29069-24-7" "DTXSID4021183" "Prednimustine" "EPA_DSSTox" "CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCCC1C=CC(=CC=1)N(CCCl)CCCl" "?" "InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3" "HFVNWDWLWUCIHC-UHFFFAOYSA-N" FALSE FALSE 530 3 4 "29075-61-4" NA NA "Public_CrossChecked" "CN1CCC(CC1)OC(=O)C1CCC2=CC(=CC=C21)C1CCCCC1" "Cl" "InChI=1S/C22H31NO2/c1-23-13-11-19(12-14-23)25-22(24)21-10-8-18-15-17(7-9-20(18)21)16-5-3-2-4-6-16/h7,9,15-16,19,21H,2-6,8,10-14H2,1H3" "DSRADALGQABRKM-UHFFFAOYSA-N" FALSE FALSE 572 3 4 "29110-48-3" NA NA "Public_CrossChecked" "NC(=N)NC(=O)CC1C(Cl)=CC=CC=1Cl" "Cl" "InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)" "INJOMKTZOLKMBF-UHFFFAOYSA-N" FALSE FALSE 142 2 3 "29122-60-9" NA NA "Public_CrossChecked" "CC(CC)C(CN1CCCCC1)C1C=C(Cl)C=CC=1OCC" "?" "InChI=1S/C19H30ClNO/c1-4-15(3)18(14-21-11-7-6-8-12-21)17-13-16(20)9-10-19(17)22-5-2/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3" "ZVBWFFQRJPHKFY-UHFFFAOYSA-N" FALSE FALSE 445 2 4 "29122-68-7" "DTXSID2022628" "Atenolol" "EPA_DSSTox" "CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1" "?" "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)" "METKIMKYRPQLGS-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "2915-52-8" "DTXSID6062705" "2-Butenedioic acid (2Z)-, didodecyl ester" "EPA_DSSTox" "CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC" "?" "InChI=1S/C28H52O4/c1-3-5-7-9-11-13-15-17-19-21-25-31-27(29)23-24-28(30)32-26-22-20-18-16-14-12-10-8-6-4-2/h23-24H,3-22,25-26H2,1-2H3" "HEJZJSIRBLOWPD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2915-53-9" "DTXSID1027508" "2-Butenedioic acid (2Z)-, dioctyl ester" "EPA_DSSTox" "CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC" "?" "InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3" "TVWTZAGVNBPXHU-UHFFFAOYSA-N" FALSE TRUE 14200 4 5 "2915-57-3" "DTXSID60863057" "Butanedioic acid, 1,4-bis(2-ethylhexyl) ester" "EPA_DSSTox" "CCCCC(COC(=O)CCC(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C20H38O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3" "WMNULTDOANGXRT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2915-72-2" "DTXSID1062706" "Benzoic acid, dodecyl ester" "EPA_DSSTox" "CCCCCCCCCCCCOC(=O)C1C=CC=CC=1" "?" "InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3" "DLAHAXOYRFRPFQ-UHFFFAOYSA-N" FALSE TRUE 34500 4 5 "2917-19-3" NA NA "Public_CrossChecked" "CCC(C)C1=CC(OC(=O)NC)=C(Cl)C=C1" "?" "InChI=1S/C12H16ClNO2/c1-4-8(2)9-5-6-10(13)11(7-9)16-12(15)14-3/h5-8H,4H2,1-3H3,(H,14,15)" "UMLPZOSFQDBWHB-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "29171-21-9" "DTXSID00865474" "6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-acetate" "EPA_DSSTox" "CC(C)=CCCC(C)(C#C)OC(C)=O" "?" "InChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3" "JNVHVDDAOGRVDT-UHFFFAOYSA-N" FALSE TRUE 9618 4 5 "29173-31-7" "DTXSID5042118" "Mecarphon" "EPA_DSSTox" "COP(C)(=S)SCC(=O)N(C)C(=O)OC" "?" "InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3" "PUTUPQVEMBRCAG-UHFFFAOYSA-N" FALSE FALSE 57 2 3 "29177-84-2" NA NA "Public_CrossChecked" "CCOC(=O)C1N=C(C2C=C(Cl)C=CC=2NC1=O)C1C=CC=CC=1F" "?" "InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)" "CUCHJCMWNFEYOM-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "29181-23-5" NA NA "Public_CrossChecked" "CC(C)NCC(O)COC1C=CC=CC=1OCC=C" "Cl" "InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3" "CEMAWMOMDPGJMB-UHFFFAOYSA-N" FALSE FALSE 760 3 4 "2921-88-2" "DTXSID4020458" "Chlorpyrifos" "EPA_DSSTox" "CCOP(=S)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC" "?" "InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" "SBPBAQFWLVIOKP-UHFFFAOYSA-N" FALSE FALSE 108 2 3 "29214-60-6" "DTXSID3051969" "Ethyl 2-acetyloctanoate" "EPA_DSSTox" "CC(=O)C(CCCCCC)C(=O)OCC" "?" "InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3" "BRGRZPQESQKATK-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "29214-81-1" "DTXSID10183474" "Urea, 1,3-diisobutyl-2-thio-" "EPA_DSSTox" "CC(C)CNC(=S)NCC(C)C" "?" "InChI=1S/C9H20N2S/c1-7(2)5-10-9(12)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H2,10,11,12)" "YFIXICPADGNMGZ-UHFFFAOYSA-N" FALSE FALSE 800 3 4 "29216-28-2" "DTXSID8023262" "Mequitazine" "EPA_DSSTox" "C1C(CN2C3C=CC=CC=3SC3=CC=CC=C23)C2CCN1CC2" "?" "InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2" "HOKDBMAJZXIPGC-UHFFFAOYSA-N" FALSE FALSE 245 2 3 "29218-27-7" "DTXSID40865478" "Toloxatone" "EPA_DSSTox" "CC1C=C(C=CC=1)N1CC(CO)OC1=O" "?" "InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3" "MXUNKHLAEDCYJL-UHFFFAOYSA-N" FALSE FALSE 1225 3 4 "2922-54-5" "DTXSID4020907" "Monosodium succinate" "EPA_DSSTox" "OC(=O)CCC(O)=O" "[Na+]" "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "KDYFGRWQOYBRFD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "29232-93-7" "DTXSID0024266" "Pirimiphos-methyl" "EPA_DSSTox" "CC1C=C(N=C(N=1)N(CC)CC)OP(=S)(OC)OC" "?" "InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" "QHOQHJPRIBSPCY-UHFFFAOYSA-N" FALSE FALSE 1250 3 4 "2929-87-5" "DTXSID40183543" "Boric acid, (2,6-di-tert-butyl-p-tolyl) diisopropyl ester" "EPA_DSSTox" "CC1C=C(C(OB(OC(C)C)OC(C)C)=C(C=1)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C21H37BO3/c1-14(2)23-22(24-15(3)4)25-19-17(20(6,7)8)12-16(5)13-18(19)21(9,10)11/h12-15H,1-11H3" "DUVZAERRPMFJPA-UHFFFAOYSA-N" FALSE TRUE 5200 4 5 "29329-71-3" "DTXSID8027953" "Phosphonic acid, (1-hydroxyethylidene)bis-, sodium salt" "EPA_DSSTox" "CC(O)(P(O)(O)=O)P(O)(O)=O" "[Na+]" "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)" "DBVJJBKOTRCVKF-UHFFFAOYSA-N" FALSE TRUE 3550 3 5 "2935-44-6" "DTXSID50871000" "2,5-Hexanediol" "EPA_DSSTox" "CC(O)CCC(C)O" "?" "InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3" "OHMBHFSEKCCCBW-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "2935-90-2" "DTXSID6027509" "Methyl 3-sulfanylpropanoate" "EPA_DSSTox" "COC(=O)CCS" "?" "InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3" "LDTLDBDUBGAEDT-UHFFFAOYSA-N" FALSE FALSE 181.7 2 3 "2937-50-0" "DTXSID2051972" "Allyl chloroformate" "EPA_DSSTox" "C=CCOC(=O)Cl" "?" "InChI=1S/C4H5ClO2/c1-2-3-7-4(5)6/h2H,1,3H2" "CAEWJEXPFKNBQL-UHFFFAOYSA-N" FALSE FALSE 244 2 3 "294-93-9" "DTXSID6059780" "1,4,7,10-Tetraoxacyclododecane" "EPA_DSSTox" "C1COCCOCCOCCO1" "?" "InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" "XQQZRZQVBFHBHL-UHFFFAOYSA-N" FALSE TRUE 2830 3 5 "2941-55-1" "DTXSID6041925" "Ethiolate" "EPA_DSSTox" "CCSC(=O)N(CC)CC" "?" "InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3" "WARIWGPBHKPYON-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "29427-58-5" "DTXSID1067467" "Carbamimidic acid, methyl ester, sulfate (1:1)" "EPA_DSSTox" "[H]/N=C(\N)/OC" "S(=O)(=O)(O)O" "InChI=1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4)" "RMAHPRNLQIRHIJ-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "29457-72-5" "DTXSID2032421" "Lithium perfluorooctane sulfonate" "EPA_DSSTox" "OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "[Li+]" "InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)" "YFSUTJLHUFNCNZ-UHFFFAOYSA-N" FALSE FALSE 154 2 3 "2949-22-6" "DTXSID3062738" "Acetic acid, isocyanato-, ethyl ester" "EPA_DSSTox" "CCOC(=O)CN=C=O" "?" "InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3" "DUVOZUPPHBRJJO-UHFFFAOYSA-N" FALSE FALSE 1130 3 4 "2953-29-9" "DTXSID2042226" "O,O,S- Trimethyl dithiophosphate" "EPA_DSSTox" "CSP(=S)(OC)OC" "?" "InChI=1S/C3H9O2PS2/c1-4-6(7,5-2)8-3/h1-3H3" "ILDHFYGNYDICFB-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "2955-38-6" "DTXSID4021181" "Prazepam" "EPA_DSSTox" "O=C1CN=C(C2C=C(Cl)C=CC=2N1CC1CC1)C1C=CC=CC=1" "?" "InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2" "MWQCHHACWWAQLJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "29560-84-7" "DTXSID5041481" "3-Chloro-2-propen-1-ol" "EPA_DSSTox" "OCC=CCl" "?" "InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2" "HJGHXDNIPAWLLE-UHFFFAOYSA-N" FALSE FALSE 102 2 3 "295800-70-3" "DTXSID50630134" "1,4-Bis[(2-ethylhexyl)amino]-5,8-dihydroxyanthracene-9,10-dione" "EPA_DSSTox" "CCCCC(CNC1=CC=C(NCC(CCCC)CC)C2=C1C(=O)C1C(C2=O)=C(O)C=CC=1O)CC" "?" "InChI=1S/C30H42N2O4/c1-5-9-11-19(7-3)17-31-21-13-14-22(32-18-20(8-4)12-10-6-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h13-16,19-20,31-34H,5-12,17-18H2,1-4H3" "HJPZLFBZKDXVOA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "29590-42-9" NA NA "Public_CrossChecked" "CC(C)CCCCCOC(=O)C=C" "?" "InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3" "DXPPIEDUBFUSEZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "29597-36-2" "DTXSID30860119" "2H-2a,7-Methanoazuleno[5,6-b]oxirene, octahydro-3,6,6,7a-tetramethyl-" "EPA_DSSTox" "CC1(C)C2CC3(CC4OC42C)C1CCC3C" "?" "InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3" "HZRFVTRTTXBHSE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2961-61-7" "DTXSID3042055" "Ioxynil-lithium" "EPA_DSSTox" "N#CC1=CC(I)=C(O)C(I)=C1" "[Li+]" "InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" "NRXQIUSYPAHGNM-UHFFFAOYSA-N" FALSE FALSE 71 2 3 "2961-62-8" "DTXSID0058354" "Ioxynil sodium" "EPA_DSSTox" "N#CC1=CC(I)=C(O)C(I)=C1" "[Na+]" "InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" "NRXQIUSYPAHGNM-UHFFFAOYSA-N" FALSE FALSE 112 2 3 "2961-68-4" "DTXSID5058355" "Bromoxynil potassium salt (1:1)" "EPA_DSSTox" "N#CC1=CC(Br)=C(O)C(Br)=C1" "[K+]" "InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" "UPMXNNIRAGDFEH-UHFFFAOYSA-N" FALSE FALSE 130 2 3 "29632-98-2" NA NA "Public_CrossChecked" "OC1C=C(C(O)=CC=1)S(O)(=O)=O" "[Na+]" "InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)" "IKQCSJBQLWJEPU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "2964-06-9" NA NA "Public_CrossChecked" "CC(C)CC(C)C1(CC)C(=O)NC(=O)NC1=O" "?" "InChI=1S/C12H20N2O3/c1-5-12(8(4)6-7(2)3)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)" "KXHLANWWTKSOMW-UHFFFAOYSA-N" FALSE FALSE 75 2 3 "29670-17-5" NA NA "Public_CrossChecked" "CC(N)CSC1C=CC(Cl)=CC=1" "Cl" "InChI=1S/C9H12ClNS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3" "MKEHXNREBXQVOL-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "29689-00-7" "DTXSID60183843" "Phosphorothioic acid, O,O-diethyl O-(2-nitrophenyl) ester" "EPA_DSSTox" "CCOP(=S)(OC1C=CC=CC=1[N+]([O-])=O)OCC" "?" "InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-8-6-5-7-9(10)11(12)13/h5-8H,3-4H2,1-2H3" "BEYPOCXGNMSRCY-UHFFFAOYSA-N" TRUE FALSE 25 1 2 "297-78-9" "DTXSID3021306" "Isobenzan" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3C(C(Cl)OC3Cl)C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H" "LRWHHSXTGZSMSN-UHFFFAOYSA-N" TRUE FALSE 4.8 1 1 "297-90-5" NA NA "Public_CrossChecked" "CN1CCC23CCCCC2C1CC1=CC=C(O)C=C31" "?" "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3" "JAQUASYNZVUNQP-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "297-97-2" "DTXSID8042470" "Thionazin" "EPA_DSSTox" "CCOP(=S)(OC1C=NC=CN=1)OCC" "?" "InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3" "IRVDMKJLOCGUBJ-UHFFFAOYSA-N" TRUE FALSE 3.5 1 1 "29701-07-3" "DTXSID8048739" "Bekanamycin sulfate" "EPA_DSSTox" "NCC1OC(OC2C(O)C(OC3OC(CO)C(O)C(N)C3O)C(N)CC2N)C(N)C(O)C1O" "S(=O)(=O)(O)O" "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2" "SKKLOUVUUNMCJE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "2971-38-2" "DTXSID6041345" "2,4-D chlorocrotyl ester" "EPA_DSSTox" "O=C(COC1C=CC(Cl)=CC=1Cl)OCC=CCCl" "?" "InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2" "NEVMZYLKPFGDJB-UHFFFAOYSA-N" FALSE FALSE 547 3 4 "29717-26-8" "DTXSID20183864" "Phenolphthalein, tetraiodo-" "EPA_DSSTox" "OC1C=CC(=CC=1)C1(OC(=O)C2C1=C(I)C(I)=C(I)C=2I)C1C=CC(O)=CC=1" "?" "InChI=1S/C20H10I4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H" "QROHRCGRGMYXAB-UHFFFAOYSA-N" FALSE TRUE 2800 3 5 "29727-70-6" "DTXSID40183881" "2-Naphthalenesulfonic acid, 6-amino-5-sulfomethyl-" "EPA_DSSTox" "NC1C=CC2C=C(C=CC=2C=1CS(O)(=O)=O)S(O)(=O)=O" "?" "InChI=1S/C11H11NO6S2/c12-11-4-1-7-5-8(20(16,17)18)2-3-9(7)10(11)6-19(13,14)15/h1-5H,6,12H2,(H,13,14,15)(H,16,17,18)" "FHAPCIVDWNIOPS-UHFFFAOYSA-N" FALSE TRUE 9200 4 5 "2975-36-2" NA NA "Public_CrossChecked" "CN1CC(CN2C3=CC=CC=C3SC3C=CC=CC2=3)CCC1" "Cl" "InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3" "CBHCDHNUZWWAPP-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "29766-64-1" NA NA "Public_CrossChecked" "CC1CCCC2N=CC(C(=O)N12)C(=O)OCC" "?" "InChI=1S/C12H18N2O3/c1-3-17-12(16)9-7-13-10-6-4-5-8(2)14(10)11(9)15/h7-10H,3-6H2,1-2H3" "XVQAZPSKXNFCDP-UHFFFAOYSA-N" FALSE TRUE 2502 3 5 "2978-58-7" "DTXSID1062752" "3-Butyn-2-amine, 2-methyl-" "EPA_DSSTox" "CC(C)(N)C#C" "?" "InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3" "VUGCBIWQHSRQBZ-UHFFFAOYSA-N" FALSE FALSE 1470 3 4 "2979-26-2" NA NA "Public_CrossChecked" "CCOC1CCCCC1O" "?" "InChI=1S/C8H16O2/c1-2-10-8-6-4-3-5-7(8)9/h7-9H,2-6H2,1H3" "PKOQGLKMAXRWPD-UHFFFAOYSA-N" FALSE FALSE 804 3 4 "298-00-0" "DTXSID1020855" "Methyl parathion" "EPA_DSSTox" "COP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OC" "?" "InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" "RLBIQVVOMOPOHC-UHFFFAOYSA-N" TRUE FALSE 6.01 1 2 "298-01-1" "DTXSID0058358" "cis-Mevinphos" "EPA_DSSTox" "CC(=CC(=O)OC)OP(=O)(OC)OC" "?" "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3" "GEPDYQSQVLXLEU-UHFFFAOYSA-N" TRUE FALSE 3 1 1 "298-02-2" "DTXSID4032459" "Phorate" "EPA_DSSTox" "CCSCSP(=S)(OCC)OCC" "?" "InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" "BULVZWIRKLYCBC-UHFFFAOYSA-N" TRUE FALSE 1 1 1 "298-03-3" "DTXSID7041839" "Demeton-O" "EPA_DSSTox" "CCSCCOP(=S)(OCC)OCC" "?" "InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3" "DGLIBALSRMUQDD-UHFFFAOYSA-N" TRUE FALSE 7.5 1 2 "298-04-4" "DTXSID0022018" "Disulfoton" "EPA_DSSTox" "CCSCCSP(=S)(OCC)OCC" "?" "InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" "DOFZAZXDOSGAJZ-UHFFFAOYSA-N" TRUE FALSE 1.9 1 1 "298-06-6" "DTXSID6027133" "O,O-Diethyl dithiophosphate" "EPA_DSSTox" "CCOP(S)(=S)OCC" "?" "InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)" "IRDLUHRVLVEUHA-UHFFFAOYSA-N" FALSE TRUE 4510 3 5 "298-07-7" "DTXSID1027134" "Bis(2-ethylhexyl) phosphate" "EPA_DSSTox" "CCCCC(COP(O)(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)" "SEGLCEQVOFDUPX-UHFFFAOYSA-N" FALSE TRUE 4940 3 5 "298-14-6" "DTXSID0021177" "Potassium bicarbonate" "EPA_DSSTox" "OC(O)=O" "[K+]" "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)" "BVKZGUZCCUSVTD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "298-18-0" "DTXSID9020455" "dl-Diepoxybutane" "EPA_DSSTox" "C1OC1C1CO1" "?" "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" "ZFIVKAOQEXOYFY-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "298-46-4" "DTXSID4022731" "Carbamazepine" "EPA_DSSTox" "NC(=O)N1C2=CC=CC=C2C=CC2C=CC=CC1=2" "?" "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)" "FFGPTBGBLSHEPO-UHFFFAOYSA-N" FALSE FALSE 1957 3 4 "298-57-7" "DTXSID3022821" "Cinnarizine" "EPA_DSSTox" "C(C=CC1C=CC=CC=1)N1CCN(CC1)C(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2" "DERZBLKQOCDDDZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "298-59-9" "DTXSID8020886" "Methylphenidate hydrochloride" "EPA_DSSTox" "COC(=O)C(C1CCCCN1)C1C=CC=CC=1" "Cl" "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3" "DUGOZIWVEXMGBE-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "298-81-7" "DTXSID8020830" "8-Methoxypsoralen" "EPA_DSSTox" "COC1C2OC(=O)C=CC=2C=C2C=COC2=1" "?" "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" "QXKHYNVANLEOEG-UHFFFAOYSA-N" FALSE FALSE 791 3 4 "29804-22-6" "DTXSID4035548" "cis-7,8-Epoxy-2-methyloctadecane" "EPA_DSSTox" "CC(C)CCCCC1OC1CCCCCCCCCC" "?" "InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3" "HFOFYNMWYRXIBP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "29806-73-3" "DTXSID3027958" "2-Ethylhexyl hexadecanoate" "EPA_DSSTox" "CCCCC(COC(=O)CCCCCCCCCCCCCCC)CC" "?" "InChI=1S/C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-22-23(6-3)20-8-5-2/h23H,4-22H2,1-3H3" "SFAAOBGYWOUHLU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "29809-48-1" NA NA "Public_CrossChecked" "COP(N)(=S)SC" "?" "InChI=1S/C2H8NOPS2/c1-4-5(3,6)7-2/h1-2H3,(H2,3,6)" "FZRICVRXKDJRNP-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "2984-66-9" NA NA "Public_CrossChecked" "CCP(=S)(OC)SC1C=CC(=CC=1)C(C)(C)C" "?" "InChI=1S/C13H21OPS2/c1-6-15(16,14-5)17-12-9-7-11(8-10-12)13(2,3)4/h7-10H,6H2,1-5H3" "VHRBNSDFBAIBIO-UHFFFAOYSA-N" FALSE FALSE 180 2 3 "2984-68-1" NA NA "Public_CrossChecked" "COP(C)(=S)SC1C=CC=CC=1" "?" "InChI=1S/C8H11OPS2/c1-9-10(2,11)12-8-6-4-3-5-7-8/h3-7H,1-2H3" "PVYWTIYKBRDJCB-UHFFFAOYSA-N" FALSE FALSE 150 2 3 "2986-17-6" "DTXSID1062756" "Thiourea, N,N'-bis(1-methylethyl)-" "EPA_DSSTox" "CC(C)NC(=S)NC(C)C" "?" "InChI=1S/C7H16N2S/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)" "KREOCUNMMFZOOS-UHFFFAOYSA-N" FALSE FALSE 450 2 4 "29868-97-1" NA NA "Public_CrossChecked" "CN1CCN(CC(=O)N2C3=NC=CC=C3NC(=O)C3C=CC=CC2=3)CC1" "Cl.Cl" "InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)" "RMHMFHUVIITRHF-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "298692-41-8" NA NA "Public_CrossChecked" "CC(C)OC(=O)NP(N)(N)=O" "?" "InChI=1S/C4H12N3O3P/c1-3(2)10-4(8)7-11(5,6)9/h3H,1-2H3,(H5,5,6,7,8,9)" "ZARZBWDSUPTESR-UHFFFAOYSA-N" FALSE FALSE NA NA NA "2987-46-4" "DTXSID20183985" "Thiocyanic acid, p-aminophenyl ester" "EPA_DSSTox" "NC1=CC=C(C=C1)SC#N" "?" "InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2" "NJYFRQQXXXRJHK-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "29886-96-2" NA NA "Public_CrossChecked" "CC(C)C1=CC=C(CC(C)C(OC)OC)C=C1" "?" "InChI=1S/C15H24O2/c1-11(2)14-8-6-13(7-9-14)10-12(3)15(16-4)17-5/h6-9,11-12,15H,10H2,1-5H3" "ZGNMAGBUXLWHOL-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "299-27-4" "DTXSID7029617" "Potassium D-gluconate" "EPA_DSSTox" "OCC(O)C(O)C(O)C(O)C(O)=O" "[K+]" "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)" "RGHNJXZEOKUKBD-UHFFFAOYSA-N" FALSE TRUE 10380 4 5 "299-42-3" "DTXSID0022985" "Ephedrine" "EPA_DSSTox" "CC(NC)C(O)C1C=CC=CC=1" "?" "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3" "KWGRBVOPPLSCSI-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "299-45-6" NA NA "Public_CrossChecked" "Cc1cc(=O)oc2cc(ccc12)OP(=S)(OCC)OCC" "?" "InChI=1S/C14H17O5PS/c1-4-16-20(21,17-5-2)19-11-6-7-12-10(3)8-14(15)18-13(12)9-11/h6-9H,4-5H2,1-3H3" "KNIUHBNRWZGIQQ-UHFFFAOYSA-N" TRUE FALSE 14.7 1 2 "2990-21-8" "DTXSID40184015" "1-Propanol, 3,3'-(cyclohexylimino)di-, dimethanesulfonate (ester), hydrochloride" "EPA_DSSTox" "CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)C1CCCCC1" "Cl" "InChI=1S/C14H29NO6S2/c1-22(16,17)20-12-6-10-15(14-8-4-3-5-9-14)11-7-13-21-23(2,18)19/h14H,3-13H2,1-2H3" "KIYWJSMYLPLLDK-UHFFFAOYSA-N" FALSE FALSE 375 2 4 "2991-51-7" "DTXSID3042009" "Glycine, N-ethyl-N-[(heptadecafluorooctyl)sulfonyl]-, potassium salt" "EPA_DSSTox" "CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "[K+]" "InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)" "CKRXVVGETMYFIO-UHFFFAOYSA-N" FALSE FALSE 619 3 4 "29911-28-2" "DTXSID8027959" "1-(2-Butoxy-1-methylethoxy)propan-2-ol" "EPA_DSSTox" "CCCCOCC(C)OCC(C)O" "?" "InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3" "CUVLMZNMSPJDON-UHFFFAOYSA-N" FALSE TRUE 2610 3 5 "29918-57-8" NA NA "Public_CrossChecked" "CC(C)OP(O)(=S)OC(C)C" "[NH4+]" "InChI=1S/C6H15O3PS/c1-5(2)8-10(7,11)9-6(3)4/h5-6H,1-4H3,(H,7,11)" "RPSWUJJTYUNDDU-UHFFFAOYSA-N" FALSE TRUE 20250 4 5 "2996-92-1" "DTXSID5040700" "Trimethoxyphenylsilane" "EPA_DSSTox" "CO[Si](OC)(OC)C1C=CC=CC=1" "?" "InChI=1S/C9H14O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3" "ZNOCGWVLWPVKAO-UHFFFAOYSA-N" FALSE FALSE 1049 3 4 "2997-92-4" "DTXSID3049756" "2,2'-Azobis(2-amidinopropane) dihydrochloride" "EPA_DSSTox" "[H]N=C(N)C(C)(C)N=NC(C)(C)C(N)=N[H]" "Cl.Cl" "InChI=1S/C8H18N6/c1-7(2,5(9)10)13-14-8(3,4)6(11)12/h1-4H3,(H3,9,10)(H3,11,12)" "CCTFAOUOYLVUFG-UHFFFAOYSA-N" FALSE FALSE 410 2 4 "29973-13-5" "DTXSID3037545" "Ethiofencarb" "EPA_DSSTox" "CCSCC1C=CC=CC=1OC(=O)NC" "?" "InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)" "HEZNVIYQEUHLNI-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "29975-16-4" "DTXSID5020572" "Estazolam" "EPA_DSSTox" "ClC1C=C2C(=NCC3=NN=CN3C2=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2" "CDCHDCWJMGXXRH-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "300-42-5" "DTXSID3048865" "dl-Methamphetamine hydrochloride" "EPA_DSSTox" "CNC(C)CC1C=CC=CC=1" "Cl" "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3" "MYWUZJCMWCOHBA-UHFFFAOYSA-N" TRUE FALSE 29 1 2 "300-57-2" "DTXSID00861855" "benzene, 2-propenyl-" "EPA_DSSTox" "C=CCC1C=CC=CC=1" "?" "InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2" "HJWLCRVIBGQPNF-UHFFFAOYSA-N" FALSE TRUE 5540 4 5 "300-62-9" "DTXSID4022600" "Amphetamine" "EPA_DSSTox" "CC(N)CC1C=CC=CC=1" "?" "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" "KWTSXDURSIMDCE-UHFFFAOYSA-N" TRUE FALSE 30 1 2 "300-76-5" "DTXSID1024209" "Naled" "EPA_DSSTox" "COP(=O)(OC(Br)C(Cl)(Cl)Br)OC" "?" "InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" "BUYMVQAILCEWRR-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "30007-14-8" NA NA "Public_CrossChecked" "CC(CC1C=CC=CC=1)NCC1COC2C=CC=CC=2C1=O" "Cl" "InChI=1S/C19H21NO2/c1-14(11-15-7-3-2-4-8-15)20-12-16-13-22-18-10-6-5-9-17(18)19(16)21/h2-10,14,16,20H,11-13H2,1H3" "XCSGWBYVHSJVKU-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "30007-39-7" NA NA "Public_CrossChecked" "OC1C=CC(CCNCC2CCC3=CC=CC=C3C2=O)=CC=1" "[Cl-]" "InChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2" "PZZOEXPDTYIBPI-UHFFFAOYSA-N" FALSE FALSE 650 3 4 "3001-57-8" NA NA "Public_CrossChecked" "O=S1(=O)CC(Cl)C(Cl)C1" "?" "InChI=1S/C4H6Cl2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2" "JCUQWSIALJCIEE-UHFFFAOYSA-N" FALSE FALSE 482 2 4 "3001-63-6" NA NA "Public_CrossChecked" "CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CCl" "[Cl-]" "InChI=1S/C23H49ClNO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(2,3)22-23(26)21-24/h23,26H,4-22H2,1-3H3/q+1" "XERREUIGCGXTDG-UHFFFAOYSA-N" FALSE TRUE 2590 3 5 "30011-11-1" "DTXSID70184088" "Bimetopyrol" "EPA_DSSTox" "CC1=CC(=C(N1)C1C=CC(=CC=1)OC)C1C=CC(=CC=1)OC" "?" "InChI=1S/C19H19NO2/c1-13-12-18(14-4-8-16(21-2)9-5-14)19(20-13)15-6-10-17(22-3)11-7-15/h4-12,20H,1-3H3" "WABWKXZHYGHSCI-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "30034-03-8" "DTXSID2045579" "Cefamandole sodium" "EPA_DSSTox" "CN1N=NN=C1SCC1CSC2C(NC(=O)C(O)C3C=CC=CC=3)C(=O)N2C=1C(O)=O" "[Na+]" "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)" "OLVCFLKTBJRLHI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3004-70-4" "DTXSID0041301" "2-(Diethylamino)-4-(isopropylamino)-6-methoxy-s-triazine" "EPA_DSSTox" "COC1=NC(=NC(NC(C)C)=N1)N(CC)CC" "?" "InChI=1S/C11H21N5O/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)" "STMMVKNOSKBEEI-UHFFFAOYSA-N" FALSE FALSE 885 3 4 "30043-49-3" "DTXSID8035005" "Ethidimuron" "EPA_DSSTox" "CCS(=O)(=O)C1=NN=C(S1)N(C)C(=O)NC" "?" "InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)" "KCOCSOWTADCKOL-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "3006-15-3" "DTXSID3042392" "Sodium 1,4-dihexyl sulfosuccinate" "EPA_DSSTox" "CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(O)(=O)=O" "[Na+]" "InChI=1S/C16H30O7S/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,19,20,21)" "SOSQXPIKTBUEKF-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "3006-82-4" "DTXSID0027511" "Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylethyl ester" "EPA_DSSTox" "CCCCC(CC)C(=O)OOC(C)(C)C" "?" "InChI=1S/C12H24O3/c1-6-8-9-10(7-2)11(13)14-15-12(3,4)5/h10H,6-9H2,1-5H3" "WYKYCHHWIJXDAO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3006-86-8" "DTXSID4044907" "1,1-Bis(tert-butylperoxy)cyclohexane" "EPA_DSSTox" "CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C" "?" "InChI=1S/C14H28O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h7-11H2,1-6H3" "HSLFISVKRDQEBY-UHFFFAOYSA-N" FALSE TRUE 13342 4 5 "30086-84-1" "DTXSID00184172" "o-Acetotoluidide, 4'-benzoyl-2-ethoxy-" "EPA_DSSTox" "CC1C=C(C=CC=1NC(=O)COCC)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C18H19NO3/c1-3-22-12-17(20)19-16-10-9-15(11-13(16)2)18(21)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,19,20)" "CHYNXJONVSXYNM-UHFFFAOYSA-N" FALSE TRUE 2280 3 5 "30087-33-3" NA NA "Public_CrossChecked" "CC(C(O)=O)c1cc2c(cc1)oc1ccccc1c2=O" "?" "InChI=1S/C16H12O4/c1-9(16(18)19)10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)20-14/h2-9H,1H3,(H,18,19)" "JUCCZCZDAPBGIV-UHFFFAOYSA-N" FALSE FALSE 720 3 4 "30087-47-9" "DTXSID6041971" "Fenethacarb" "EPA_DSSTox" "CNC(=O)OC1C=C(CC)C=C(CC)C=1" "?" "InChI=1S/C12H17NO2/c1-4-9-6-10(5-2)8-11(7-9)15-12(14)13-3/h6-8H,4-5H2,1-3H3,(H,13,14)" "HUNDISMVCBSIKO-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "301-11-1" "DTXSID8041456" "2-Thiocyanatoethyl dodecanoate" "EPA_DSSTox" "CCCCCCCCCCCC(=O)OCCSC#N" "?" "InChI=1S/C15H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15(17)18-12-13-19-14-16/h2-13H2,1H3" "DXTLBEQSVNRVKT-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "301-12-2" "DTXSID8025541" "Oxydemeton-methyl" "EPA_DSSTox" "CCS(=O)CCSP(=O)(OC)OC" "?" "InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3" "PMCVMORKVPSKHZ-UHFFFAOYSA-N" TRUE FALSE 48 1 2 "301-13-3" "DTXSID4026264" "Tris(2-ethylhexyl) phosphite" "EPA_DSSTox" "CCCCC(COP(OCC(CCCC)CC)OCC(CCCC)CC)CC" "?" "InChI=1S/C24H51O3P/c1-7-13-16-22(10-4)19-25-28(26-20-23(11-5)17-14-8-2)27-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3" "ILLOBGFGKYTZRO-UHFFFAOYSA-N" FALSE TRUE 6200 4 5 "3010-02-4" "DTXSID8062781" "Acetonitrile, (diethylamino)-" "EPA_DSSTox" "CCN(CC#N)CC" "?" "InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3" "LVPZSMIBSMMLPI-UHFFFAOYSA-N" FALSE FALSE 160 2 3 "30129-27-2" "DTXSID60184214" "Anthranilic acid, N-2,3-xylyl-, carvacryl ester" "EPA_DSSTox" "CC1=C(C=CC=C1C)NC1C=CC=CC=1C(=O)OC1=CC(=CC=C1C)C(C)C" "?" "InChI=1S/C25H27NO2/c1-16(2)20-14-13-18(4)24(15-20)28-25(27)21-10-6-7-11-23(21)26-22-12-8-9-17(3)19(22)5/h6-16,26H,1-5H3" "IOCWIDDMOJZISX-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "30129-29-4" "DTXSID80184216" "Valeric acid, 2-propyl-, thymyl ester" "EPA_DSSTox" "CC1C=CC(C(C)C)=C(C=1)OC(=O)C(CCC)CCC" "?" "InChI=1S/C18H28O2/c1-6-8-15(9-7-2)18(19)20-17-12-14(5)10-11-16(17)13(3)4/h10-13,15H,6-9H2,1-5H3" "SJMCEMOUZGZCON-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "30129-30-7" "DTXSID40184217" "Valeric acid, 2-propyl-, carvacryl ester" "EPA_DSSTox" "CC1=CC=C(C=C1OC(=O)C(CCC)CCC)C(C)C" "?" "InChI=1S/C18H28O2/c1-6-8-15(9-7-2)18(19)20-17-12-16(13(3)4)11-10-14(17)5/h10-13,15H,6-9H2,1-5H3" "IUDMBDWVRIJRDE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3016-19-1" "DTXSID00883936" "2,4,6-Octatriene, 2,6-dimethyl-, (4E,6E)-" "EPA_DSSTox" "CC(C)=CC=CC(C)=CC" "?" "InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3" "GQVMHMFBVWSSPF-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "3018-12-0" "DTXSID3021562" "Dichloroacetonitrile" "EPA_DSSTox" "N#CC(Cl)Cl" "?" "InChI=1S/C2HCl2N/c3-2(4)1-5/h2H" "STZZWJCGRKXEFF-UHFFFAOYSA-N" FALSE FALSE 330 2 4 "30194-63-9" "DTXSID30184266" "S 1688" "EPA_DSSTox" "NC1C=CC(=CC=1)C(=O)NCCN1CCN(CC1)C1C=CC=CN=1" "?" "InChI=1S/C18H23N5O/c19-16-6-4-15(5-7-16)18(24)21-9-10-22-11-13-23(14-12-22)17-3-1-2-8-20-17/h1-8H,9-14,19H2,(H,21,24)" "XAMHDWYQQBLUBL-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "302-17-0" "DTXSID7020261" "Chloral hydrate" "EPA_DSSTox" "OC(O)C(Cl)(Cl)Cl" "?" "InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H" "RNFNDJAIBTYOQL-UHFFFAOYSA-N" FALSE FALSE 479 2 4 "302-34-1" NA NA "Public_CrossChecked" "C=CCC1(C2CCC=C2)C(=O)NC(O)=NC1=O" "[Na+]" "InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)" "XOVJAYNMQDTIJD-UHFFFAOYSA-N" FALSE FALSE 205 2 3 "302-70-5" "DTXSID0023375" "Nitrogen mustard oxide" "EPA_DSSTox" "C[N+]([O-])(CCCl)CCCl" "Cl" "InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3" "AFLXUQUGROGEFA-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "302-79-4" "DTXSID7021239" "all-trans-Retinoic acid" "EPA_DSSTox" "CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC(O)=O" "?" "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)" "SHGAZHPCJJPHSC-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "302-95-4" "DTXSID5033389" "Sodium deoxycholate" "EPA_DSSTox" "CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C" "[Na+]" "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)" "KXGVEGMKQFWNSR-UHFFFAOYSA-N" FALSE FALSE 1370 3 4 "30238-40-5" NA NA "Public_CrossChecked" "CN1C=C(C(=O)OCC)C(=O)N2C1CCCC2C" "?" "InChI=1S/C13H20N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h8-9,11H,4-7H2,1-3H3" "GLHCZAOYBZLTCB-UHFFFAOYSA-N" FALSE FALSE 378 2 4 "30238-41-6" NA NA "Public_CrossChecked" "CC1CCCC2N1C(=O)C(=CN2CC)C(=O)OCC" "?" "InChI=1S/C14H22N2O3/c1-4-15-9-11(14(18)19-5-2)13(17)16-10(3)7-6-8-12(15)16/h9-10,12H,4-8H2,1-3H3" "DZCPIPIKEVVNLF-UHFFFAOYSA-N" FALSE FALSE 746 3 4 "3025-30-7" "DTXSID0041357" "Ethyl (2E,4Z)-deca-2,4-dienoate" "EPA_DSSTox" "CCOC(=O)C=CC=CCCCCC" "?" "InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3" "OPCRGEVPIBLWAY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3027-21-2" "DTXSID4044909" "Dimethoxy(methyl)phenylsilane" "EPA_DSSTox" "C[Si](OC)(OC)C1C=CC=CC=1" "?" "InChI=1S/C9H14O2Si/c1-10-12(3,11-2)9-7-5-4-6-8-9/h4-8H,1-3H3" "CVQVSVBUMVSJES-UHFFFAOYSA-N" FALSE FALSE 892 3 4 "30286-75-0" "DTXSID0023402" "Oxitropium bromide" "EPA_DSSTox" "CC[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)C1C=CC=CC=1" "[Br-]" "InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1" "NVOYVOBDTVTBDX-UHFFFAOYSA-N" FALSE TRUE 2250 3 5 "302964-08-5" "DTXSID20460723" "N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide" "EPA_DSSTox" "CC1N=C(Cl)C=C(NC2=NC=C(S2)C(=O)NC2C(Cl)=CC=CC=2C)N=1" "?" "InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)" "LMXUWARKUIELGT-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "303-31-1" "DTXSID70184386" "beta-Thalidomide" "EPA_DSSTox" "O=C1CC(CC(=O)N1)N1C(=O)C2C=CC=CC=2C1=O" "?" "InChI=1S/C13H10N2O4/c16-10-5-7(6-11(17)14-10)15-12(18)8-3-1-2-4-9(8)13(15)19/h1-4,7H,5-6H2,(H,14,16,17)" "GMEPAZUSFGASQZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "303-45-7" "DTXSID5023110" "Gossypol" "EPA_DSSTox" "CC1C=C2C(C(C=O)=C(O)C(O)=C2C(C)C)=C(O)C=1C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C" "?" "InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3" "QBKSWRVVCFFDOT-UHFFFAOYSA-N" FALSE TRUE 2315 3 5 "303-47-9" "DTXSID7021073" "Ochratoxin A" "EPA_DSSTox" "CC1CC2C(C(=O)O1)=C(O)C(=CC=2Cl)C(=O)NC(CC1C=CC=CC=1)C(O)=O" "?" "InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)" "RWQKHEORZBHNRI-UHFFFAOYSA-N" TRUE FALSE 20 1 2 "303-49-1" "DTXSID6022844" "Clomipramine" "EPA_DSSTox" "CN(C)CCCN1C2C=CC=CC=2CCC2C=CC(Cl)=CC1=2" "?" "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" "GDLIGKIOYRNHDA-UHFFFAOYSA-N" FALSE FALSE 613 3 4 "303-70-8" "DTXSID60184390" "2-Hydroxyimipramine" "EPA_DSSTox" "CN(C)CCCN1C2C=CC(O)=CC=2CCC2C=CC=CC1=2" "?" "InChI=1S/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3" "ROTCPJFWLNDKHU-UHFFFAOYSA-N" FALSE TRUE 2980 3 5 "303-97-9" NA NA "Public_CrossChecked" "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1C(=O)C(OC)=C(OC)C(=O)C=1C" "?" "InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3" "UUGXJSBPSRROMU-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3032-55-1" "DTXSID7051979" "Trimethylolethane trinitrate" "EPA_DSSTox" "CC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O" "?" "InChI=1S/C5H9N3O9/c1-5(2-15-6(9)10,3-16-7(11)12)4-17-8(13)14/h2-4H2,1H3" "IPPYBNCEPZCLNI-UHFFFAOYSA-N" FALSE FALSE 1027 3 4 "3034-38-6" "DTXSID9062803" "1H-Imidazole, 4-nitro-" "EPA_DSSTox" "[O-][N+](=O)C1=CNC=N1" "?" "InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)" "VYDWQPKRHOGLPA-UHFFFAOYSA-N" FALSE FALSE 600 3 4 "3035-45-8" "DTXSID80184433" "s-Triazine, 2-isopropylamino-4-methoxy-6-methylamino-" "EPA_DSSTox" "CNC1=NC(=NC(NC(C)C)=N1)OC" "?" "InChI=1S/C8H15N5O/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)" "UDLNDEWOMCYEIA-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "30392-41-7" NA NA "Public_CrossChecked" "CC1C=CC(=CC=1)C(=O)OC1C=C(C=CC=1OC(=O)C1C=CC(C)=CC=1)C(O)CNC(C)(C)C" "?" "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3" "FZGVEKPRDOIXJY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "30399-84-9" NA NA "Public_CrossChecked" "CC(C)CCCCCCCCCCCCCCC(O)=O" "?" "InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)" "XDOFQFKRPWOURC-UHFFFAOYSA-N" FALSE TRUE NA NA 5 "304-20-1" "DTXSID1044645" "Hydralazine hydrochloride" "EPA_DSSTox" "NNC1=NN=CC2C=CC=CC=21" "Cl" "InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)" "RPTUSVTUFVMDQK-UHFFFAOYSA-N" FALSE FALSE 173 2 3 "304-81-4" "DTXSID70184482" "Phenazine oxide" "EPA_DSSTox" "[O-][N+]1=C2C=CC=CC2=NC2C=CC=CC1=2" "?" "InChI=1S/C12H8N2O/c15-14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)14/h1-8H" "FFISWZPYNKWIRR-UHFFFAOYSA-N" FALSE TRUE 6600 4 5 "304-84-7" "DTXSID3023007" "Ethamivan" "EPA_DSSTox" "COC1C=C(C=CC=1O)C(=O)N(CC)CC" "?" "InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3" "BQJODPIMMWWMFC-UHFFFAOYSA-N" FALSE FALSE 154 2 3 "30406-18-9" "DTXSID90184489" "Heptanamide, N-hydroxy-" "EPA_DSSTox" "CCCCCCC(=O)NO" "?" "InChI=1S/C7H15NO2/c1-2-3-4-5-6-7(9)8-10/h10H,2-6H2,1H3,(H,8,9)" "QLMPWDWLVIWORW-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "3042-84-0" "DTXSID1041685" "Brompyrazon" "EPA_DSSTox" "NC1C=NN(C(=O)C=1Br)C1C=CC=CC=1" "?" "InChI=1S/C10H8BrN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2" "ODNZLRLWXRXPOH-UHFFFAOYSA-N" FALSE TRUE 8500 4 5 "3047-32-3" "DTXSID8062812" "3-Oxetanemethanol, 3-ethyl-" "EPA_DSSTox" "CCC1(CO)COC1" "?" "InChI=1S/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3" "UNMJLQGKEDTEKJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3047-33-4" "DTXSID3062813" "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, trisodium salt" "EPA_DSSTox" "O=C1NC(=O)NC(=O)N1" "[Na+].[Na+].[Na+]" "InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)" "ZFSLODLOARCGLH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3048-64-4" "DTXSID6029250" "5-Vinyl-2-norbornene" "EPA_DSSTox" "C=CC1CC2CC1C=C2" "?" "InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7-9H,1,5-6H2" "INYHZQLKOKTDAI-UHFFFAOYSA-N" FALSE TRUE 5239 4 5 "3048-76-8" NA NA "Public_CrossChecked" "CC1CC2(CC(C)OC2=O)C(=O)O1" "?" "InChI=1S/C9H12O4/c1-5-3-9(7(10)12-5)4-6(2)13-8(9)11/h5-6H,3-4H2,1-2H3" "QAMHNBFRAXJYEI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "30484-77-6" "DTXSID80184554" "Flunarizine hydrochloride" "EPA_DSSTox" "FC1C=CC(=CC=1)C(C1C=CC(F)=CC=1)N1CCN(CC=CC2C=CC=CC=2)CC1" "Cl.Cl" "InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2" "SMANXXCATUTDDT-UHFFFAOYSA-N" FALSE FALSE 503 3 4 "30499-70-8" "DTXSID3050444" "Trimethylolpropane, (chloromethyl)oxirane polymer" "EPA_DSSTox" "CCC(COCC1CO1)(COCC1CO1)COCC1CO1" "?" "InChI=1S/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3" "QECCQGLIYMMHCR-UHFFFAOYSA-N" FALSE TRUE 3398 3 5 "305-03-3" "DTXSID7020263" "Chlorambucil" "EPA_DSSTox" "OC(=O)CCCC1C=CC(=CC=1)N(CCCl)CCCl" "?" "InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)" "JCKYGMPEJWAADB-UHFFFAOYSA-N" FALSE FALSE 76 2 3 "30516-87-1" "DTXSID8020127" "3'-Azido-3'-deoxythymidine" "EPA_DSSTox" "CC1=CN(C2CC(N=[N+]=N)C(CO)O2)C(=O)NC1=O" "?" "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,11,16H,2,4H2,1H3/p+1" "GRNUVTSRBRIYIO-UHFFFAOYSA-O" FALSE TRUE 3084 3 5 "30544-47-9" "DTXSID2045448" "Etofenamate" "EPA_DSSTox" "OCCOCCOC(=O)C1C=CC=CC=1NC1C=C(C=CC=1)C(F)(F)F" "?" "InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2" "XILVEPYQJIOVNB-UHFFFAOYSA-N" FALSE FALSE 292 2 3 "30544-61-7" "DTXSID10184628" "Clanobutin" "EPA_DSSTox" "COC1C=CC(=CC=1)N(CCCC(O)=O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)" "VUPBWNXFSDRWJE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "30544-68-4" "DTXSID80184630" "Butyric acid, 4-(p-chloro-N-(2,4-dimethoxyphenyl)benzamido)-" "EPA_DSSTox" "COC1C=C(C=CC=1N(CCCC(O)=O)C(=O)C1C=CC(Cl)=CC=1)OC" "?" "InChI=1S/C19H20ClNO5/c1-25-15-9-10-16(17(12-15)26-2)21(11-3-4-18(22)23)19(24)13-5-7-14(20)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)" "UFDZVKDBCVJSBS-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "30544-71-9" "DTXSID00184632" "Butyric acid, 4-(o-chloro-N-2,6-xylylbenzamido)-" "EPA_DSSTox" "CC1C=CC=C(C)C=1N(CCCC(O)=O)C(=O)C1C=CC=CC=1Cl" "?" "InChI=1S/C19H20ClNO3/c1-13-7-5-8-14(2)18(13)21(12-6-11-17(22)23)19(24)15-9-3-4-10-16(15)20/h3-5,7-10H,6,11-12H2,1-2H3,(H,22,23)" "QTSWHDYFLYGYLQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "30544-72-0" "DTXSID60184633" "Butyric acid, 4-(p-chloro-N-2,6-xylylbenzamido)-" "EPA_DSSTox" "CC1C=CC=C(C)C=1N(CCCC(O)=O)C(=O)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C19H20ClNO3/c1-13-5-3-6-14(2)18(13)21(12-4-7-17(22)23)19(24)15-8-10-16(20)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,22,23)" "QRPNRXDOWMDNDM-UHFFFAOYSA-N" FALSE FALSE 1900 3 4 "30558-43-1" "DTXSID9029350" "Methyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate" "EPA_DSSTox" "CSC(N=O)C(=O)N(C)C" "?" "InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h4H,1-3H3" "UQPCYYMBVGQHQT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3056-17-5" "DTXSID1023819" "Stavudine" "EPA_DSSTox" "CC1=CN(C2C=CC(CO)O2)C(=O)NC1=O" "?" "InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)" "XNKLLVCARDGLGL-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "3056-93-7" "DTXSID6051984" "C.I. Basic Orange 21" "EPA_DSSTox" "CC1NC2=CC=CC=C2C=1/C=C/C1=[N+](C)C2=CC=CC=C2C1(C)C" "[Cl-]" "InChI=1S/C22H22N2/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4/h5-14H,1-4H3/p+1" "HGBBCDZXYIAFHO-UHFFFAOYSA-O" FALSE TRUE 2450 3 5 "30560-19-1" "DTXSID8023846" "Acephate" "EPA_DSSTox" "COP(=O)(NC(C)=O)SC" "?" "InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)" "YASYVMFAVPKPKE-UHFFFAOYSA-N" FALSE FALSE 700 3 4 "30560-26-0" NA NA "Public_CrossChecked" "CCCC(=O)NP(=O)(OC)SC" "?" "InChI=1S/C6H14NO3PS/c1-4-5-6(8)7-11(9,10-2)12-3/h4-5H2,1-3H3,(H,7,8,9)" "DRFWNARXWNRANJ-UHFFFAOYSA-N" FALSE FALSE 125 2 3 "30560-27-1" NA NA "Public_CrossChecked" "CCC(=O)NP(=O)(OC)SC" "?" "InChI=1S/C5H12NO3PS/c1-4-5(7)6-10(8,9-2)11-3/h4H2,1-3H3,(H,6,7,8)" "KENBUSYZHUCSQU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "30560-28-2" NA NA "Public_CrossChecked" "COP(=O)(NC(=O)C(C)C)SC" "?" "InChI=1S/C6H14NO3PS/c1-5(2)6(8)7-11(9,10-3)12-4/h5H,1-4H3,(H,7,8,9)" "LGNBMDMPPQKBLR-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "30562-34-6" "DTXSID7042691" "Geldanamycin" "EPA_DSSTox" "CC1=CC(C)C(O)C(CC(C)CC2=C(OC)C(=O)CC(=NC(=O)C(C)=CC=CC(OC)C1OC(N)=O)C2=O)OC |c:24,26,t:1,19|" "?" "InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13,15,17,22-24,26,33H,11-12,14H2,1-7H3,(H2,30,36)/b10-8-,16-9-,18-13-,31-20-" "QOKDFZYHWJRCPG-CKUKEPPISA-N" FALSE TRUE 2500 3 5 "30578-37-1" "DTXSID00184657" "Amezinium metilsulfate" "EPA_DSSTox" "COC1C=C(N)C=N[N+]=1C1C=CC=CC=1" "S(OC)([O-])(=O)=O" "InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1" "VXROHTDSRBRJLN-UHFFFAOYSA-O" FALSE FALSE 1330 3 4 "306-07-0" "DTXSID1044647" "Pargyline hydrochloride" "EPA_DSSTox" "CN(CC#C)CC1C=CC=CC=1" "Cl" "InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3" "DPWPWRLQFGFJFI-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "306-37-6" "DTXSID6020517" "1,2-Dimethylhydrazine dihydrochloride" "EPA_DSSTox" "CNNC" "Cl.Cl" "InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3" "DIIIISSCIXVANO-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "306-52-5" "DTXSID9023700" "Triclofos" "EPA_DSSTox" "OP(O)(=O)OCC(Cl)(Cl)Cl" "?" "InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)" "YYQRGCZGSFRBAM-UHFFFAOYSA-N" FALSE FALSE 850 3 4 "3061-65-2" "DTXSID40184676" "Acetic acid, 1-cyanovinyl ester" "EPA_DSSTox" "CC(=O)OC(=C)C#N" "?" "InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3" "LFSHREXVLSTLFB-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "30618-84-9" "DTXSID2027965" "Acetic acid, mercapto-, monoester with 1,2,3-propanetriol" "EPA_DSSTox" "OCC(CO)OC(=O)CS" "?" "InChI=1S/C5H10O4S/c6-1-4(2-7)9-5(8)3-10/h4,6-7,10H,1-3H2" "OZPCOYXNWPZBFW-UHFFFAOYSA-N" FALSE FALSE 172 2 3 "30638-08-5" "DTXSID4051370" "Hydrogen [29H,31H-phthalocyaninesulphonato(3-)-N29,N30,N31,N32]cobaltate(1-)" "EPA_DSSTox" "OS(=O)(=O)C1=CC2C3N=C4NC(=NC5=NC(=NC6NC(N=C(N=3)C=2C=C1)=C1C=CC=CC1=6)C1C=CC=CC=15)C1C=CC=CC=14 |c:8,11,15,20|" "[Co+2]" "InChI=1S/C32H18N8O3S/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32/h1-15H,(H,41,42,43)(H2,33,34,35,36,37,38,39,40)" "OJJPUCYDVKJTJP-UHFFFAOYSA-N" FALSE TRUE 3600 3 5 "30652-11-0" "DTXSID6040666" "Deferiprone" "EPA_DSSTox" "CC1=C(O)C(=O)C=CN1C" "?" "InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3" "TZXKOCQBRNJULO-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "30674-80-7" "DTXSID6051986" "2-Isocyanatoethyl methacrylate" "EPA_DSSTox" "CC(=C)C(=O)OCCN=C=O" "?" "InChI=1S/C7H9NO3/c1-6(2)7(10)11-4-3-8-5-9/h1,3-4H2,2H3" "RBQRWNWVPQDTJJ-UHFFFAOYSA-N" FALSE FALSE 670 3 4 "30677-46-4" NA NA "Public_CrossChecked" "CCCCCCCCCCCCNCC(C)N" "?" "InChI=1S/C15H34N2/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15(2)16/h15,17H,3-14,16H2,1-2H3" "DBBZOURVEFUJEW-UHFFFAOYSA-N" FALSE FALSE 280 2 3 "30685-43-9" "DTXSID0023294" "Methyldigoxin" "EPA_DSSTox" "COC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3C2)C2COC(=O)C=2)OC1C" "?" "InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3" "IYJMSDVSVHDVGT-UHFFFAOYSA-N" TRUE FALSE 8.3 1 2 "3069-29-2" "DTXSID1044649" "N-{3-[Dimethoxy(methyl)silyl]propyl}ethane-1,2-diamine" "EPA_DSSTox" "C[Si](CCCNCCN)(OC)OC" "?" "InChI=1S/C8H22N2O2Si/c1-11-13(3,12-2)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3" "MQWFLKHKWJMCEN-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "30699-99-1" NA NA "Public_CrossChecked" "C=S" "?" "InChI=1S/CH2S/c1-2/h1H2" "DBTDEFJAFBUGPP-UHFFFAOYSA-N" FALSE FALSE 365 2 4 "307-35-7" "DTXSID5027140" "1-Octanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-" "EPA_DSSTox" "O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "?" "InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28" "BHFJBHMTEDLICO-UHFFFAOYSA-N" FALSE FALSE 154 2 3 "3070-16-4" "DTXSID80184731" "Demethylfenthion" "EPA_DSSTox" "CSC1C=CC(=CC=1)OP(=S)(OC)OC" "?" "InChI=1S/C9H13O3PS2/c1-10-13(14,11-2)12-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3" "WLMKOQQZIYFJQU-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "3071-73-6" "DTXSID10889368" "1-Naphthalenesulfonic acid, 8-(phenylamino)-5-[2-[4-[2-(5-sulfo-1-naphthalenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:2)" "EPA_DSSTox" "OS(=O)(=O)C1C=CC=C2C(=CC=CC=12)N=NC1C=CC(N=NC2C=CC(NC3C=CC=CC=3)=C3C(=CC=CC=23)S(O)(=O)=O)=C2C=CC=CC=12" "[Na+].[Na+]" "InChI=1S/C36H25N5O6S2/c42-48(43,44)34-17-7-13-26-27(34)14-6-16-29(26)38-39-30-19-20-31(25-12-5-4-11-24(25)30)40-41-32-21-22-33(37-23-9-2-1-3-10-23)36-28(32)15-8-18-35(36)49(45,46)47/h1-22,37H,(H,42,43,44)(H,45,46,47)" "JWRKFFQQNVQJLW-UHFFFAOYSA-N" FALSE TRUE 15000 4 5 "30725-71-4" NA NA "Public_CrossChecked" "CCOP(=S)(OCC)SC[n]1c(=O)oc2ccccc12" "?" "InChI=1S/C12H16NO4PS2/c1-3-15-18(19,16-4-2)20-9-13-10-7-5-6-8-11(10)17-12(13)14/h5-8H,3-4,9H2,1-2H3" "YAAFKGCBOCRHIF-UHFFFAOYSA-N" FALSE FALSE 81 2 3 "30746-58-8" "DTXSID7074030" "1,2,3,4-Tetrachlorodibenzo-p-dioxin" "EPA_DSSTox" "ClC1C2OC3=CC=CC=C3OC=2C(Cl)=C(Cl)C=1Cl" "?" "InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H" "DJHHDLMTUOLVHY-UHFFFAOYSA-N" TRUE FALSE 0.8 1 1 "30748-29-9" "DTXSID3023051" "Feprazone" "EPA_DSSTox" "CC(C)=CCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O" "?" "InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3" "RBBWCVQDXDFISW-UHFFFAOYSA-N" FALSE FALSE 1343 3 4 "30764-80-8" NA NA "Public_CrossChecked" "CC(C)(C1C=CC(=CC=1)OC(=O)OCCOC(=O)C(C)=C)C1C=CC(=CC=1)OC(=O)OCCOC(=O)C(C)=C" "?" "InChI=1S/C29H32O10/c1-19(2)25(30)34-15-17-36-27(32)38-23-11-7-21(8-12-23)29(5,6)22-9-13-24(14-10-22)39-28(33)37-18-16-35-26(31)20(3)4/h7-14H,1,3,15-18H2,2,4-6H3" "SXFHOXJWTISVLQ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3081-01-4" "DTXSID5027516" "1,4-Benzenediamine, N-(1,4-dimethylpentyl)-N'-phenyl-" "EPA_DSSTox" "CC(C)CCC(C)NC1C=CC(=CC=1)NC1C=CC=CC=1" "?" "InChI=1S/C19H26N2/c1-15(2)9-10-16(3)20-18-11-13-19(14-12-18)21-17-7-5-4-6-8-17/h4-8,11-16,20-21H,9-10H2,1-3H3" "UHJVLUYSDYOULM-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "3081-14-9" "DTXSID2024618" "N,N'-Bis(1,4-dimethylpentyl)-4-phenylenediamine" "EPA_DSSTox" "CC(C)CCC(C)NC1C=CC(=CC=1)NC(C)CCC(C)C" "?" "InChI=1S/C20H36N2/c1-15(2)7-9-17(5)21-19-11-13-20(14-12-19)22-18(6)10-8-16(3)4/h11-18,21-22H,7-10H2,1-6H3" "ZJNLYGOUHDJHMG-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "30817-43-7" NA NA "Public_CrossChecked" "C[N+]1(CCC(C2C=CC=CC=2)C2CCCCC=2)CCCCC1" "COS(=O)(=O)[O-]" "InChI=1S/C21H32N/c1-22(16-9-4-10-17-22)18-15-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2,5-6,11-13,21H,3-4,7-10,14-18H2,1H3/q+1" "BYATXHJLKDIAQU-UHFFFAOYSA-N" FALSE FALSE 1700 3 4 "3084-62-6" NA NA "Public_CrossChecked" "CCCCOC(C)COC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl" "?" "InChI=1S/C15H19Cl3O4/c1-3-4-5-20-10(2)8-22-15(19)9-21-14-7-12(17)11(16)6-13(14)18/h6-7,10H,3-5,8-9H2,1-2H3" "OFYUBGDUYQVZHD-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "309-00-2" "DTXSID8020040" "Aldrin" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2" "QBYJBZPUGVGKQQ-UHFFFAOYSA-N" TRUE FALSE 39 1 2 "309-43-3" "DTXSID5022019" "Secobarbital, sodium salt" "EPA_DSSTox" "CCCC(C)C1(CC=C)C(=O)NC(O)=NC1=O" "[Na+]" "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)" "KQPKPCNLIDLUMF-UHFFFAOYSA-N" FALSE FALSE 125 2 3 "30914-89-7" NA NA "Public_CrossChecked" "FC(F)(F)C1=CC(=CC=C1)C1CNCCO1" "?" "InChI=1S/C11H12F3NO/c12-11(13,14)9-3-1-2-8(6-9)10-7-15-4-5-16-10/h1-3,6,10,15H,4-5,7H2" "GXPYCYWPUGKQIJ-UHFFFAOYSA-N" FALSE FALSE 271 2 3 "3092-17-9" "DTXSID1047493" "Midodrine hydrochloride" "EPA_DSSTox" "COC1C=CC(=CC=1C(O)CNC(=O)CN)OC" "Cl" "InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)" "PTKSEFOSCHHMPD-UHFFFAOYSA-N" FALSE FALSE 68.8 2 3 "3093-35-4" "DTXSID6045375" "Halcinonide" "EPA_DSSTox" "CC1(C)OC2(C(CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC23C)O1)C(=O)CCl" "?" "InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3" "MUQNGPZZQDCDFT-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3094-09-5" "DTXSID2022967" "Doxifluridine" "EPA_DSSTox" "CC1OC(C(O)C1O)N1C=C(F)C(=O)NC1=O" "?" "InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)" "ZWAOHEXOSAUJHY-UHFFFAOYSA-N" FALSE TRUE 3390 3 5 "30950-27-7" NA NA "Public_CrossChecked" "CC(=C)C1CC=C(CC1)CN=O" "?" "InChI=1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,10H,1,4-7H2,2H3" "ZMMQMQGPFDCZFG-UHFFFAOYSA-N" FALSE TRUE 2500 3 5 "30979-48-7" "DTXSID70184967" "Isocarbamid [ISO]" "EPA_DSSTox" "CC(C)CNC(=O)N1CCNC1=O" "?" "InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)" "SBYAVOHNDJTVPA-UHFFFAOYSA-N" FALSE TRUE 3500 3 5 "30989-05-0" "DTXSID40184974" "Tris(2-(2-(2-methoxyethoxy)ethoxy)ethyl) orthoborate" "EPA_DSSTox" "COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC" "?" "InChI=1S/C21H45BO12/c1-23-4-7-26-10-13-29-16-19-32-22(33-20-17-30-14-11-27-8-5-24-2)34-21-18-31-15-12-28-9-6-25-3/h4-21H2,1-3H3" "BYRJZJXBVKUYFH-UHFFFAOYSA-N" FALSE NA NA NA NA "3099-88-5" NA NA "Public_CrossChecked" "CC1C=CC=CC=1SP(=S)(CC)OCC" "?" "InChI=1S/C11H17OPS2/c1-4-12-13(14,5-2)15-11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3" "BYHHSLDPFVMBTJ-UHFFFAOYSA-N" TRUE FALSE 43 1 2 "3101-60-8" "DTXSID1024702" "tert-Butyl phenyl glycidyl ether" "EPA_DSSTox" "CC(C)(C)C1C=CC(=CC=1)OCC1CO1" "?" "InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3" "HHRACYLRBOUBKM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3102-00-9" NA NA "Public_CrossChecked" "CCCCOCC(O)COC1C=CC=CC=1" "?" "InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3" "WBLXZPHICYCDGN-UHFFFAOYSA-N" FALSE TRUE 2370 3 5 "31024-56-3" "DTXSID1067590" "1-Butanamine, N-[3-(trimethoxysilyl)propyl]-" "EPA_DSSTox" "CCCCNCCC[Si](OC)(OC)OC" "?" "InChI=1S/C10H25NO3Si/c1-5-6-8-11-9-7-10-15(12-2,13-3)14-4/h11H,5-10H2,1-4H3" "XCOASYLMDUQBHW-UHFFFAOYSA-N" FALSE TRUE 12825 4 5 "31027-31-3" "DTXSID40184999" "p-Isopropylphenyl isocyanate" "EPA_DSSTox" "CC(C)C1C=CC(=CC=1)N=C=O" "?" "InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3" "PJVRNNRZWASOIT-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "3105-97-3" "DTXSID9023128" "Hycanthone" "EPA_DSSTox" "CCN(CCNC1=CC=C(CO)C2SC3=CC=CC=C3C(=O)C1=2)CC" "?" "InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3" "MFZWMTSUNYWVBU-UHFFFAOYSA-N" FALSE FALSE 980 3 4 "31080-68-9" "DTXSID60185029" "Benzoxazole, 5-chloro-2-methoxy-" "EPA_DSSTox" "COC1=NC2=CC(Cl)=CC=C2O1" "?" "InChI=1S/C8H6ClNO2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3" "SCYNFLAVUZUFTM-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "31093-47-7" "DTXSID10185039" "Benzenesulfonic acid, decyl-" "EPA_DSSTox" "CCCCCCCCCCC1C=CC=CC=1S(O)(=O)=O" "?" "InChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19)" "UAZLASMTBCLJKO-UHFFFAOYSA-N" FALSE TRUE 2320 3 5 "311-44-4" "DTXSID40185042" "Phosphoric acid, bis(2-chloroethyl) p-nitrophenyl ester" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)OP(=O)(OCCCl)OCCCl" "?" "InChI=1S/C10H12Cl2NO6P/c11-5-7-17-20(16,18-8-6-12)19-10-3-1-9(2-4-10)13(14)15/h1-4H,5-8H2" "IDERFWIIXARCJS-UHFFFAOYSA-N" TRUE FALSE 37 1 2 "311-45-5" "DTXSID6024046" "Paraoxon" "EPA_DSSTox" "CCOP(=O)(OC1C=CC(=CC=1)[N+]([O-])=O)OCC" "?" "InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" "WYMSBXTXOHUIGT-UHFFFAOYSA-N" TRUE FALSE 1.8 1 1 "311-47-7" "DTXSID3075385" "Phosphoric acid, 2-chloroethenyl diethyl ester" "EPA_DSSTox" "CCOP(=O)(OC=CCl)OCC" "?" "InChI=1S/C6H12ClO4P/c1-3-9-12(8,10-4-2)11-6-5-7/h5-6H,3-4H2,1-2H3" "DKMDOBOUUAGJNY-UHFFFAOYSA-N" TRUE FALSE 7 1 2 "311-89-7" "DTXSID0027141" "Perfluorotributylamine" "EPA_DSSTox" "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "?" "InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33" "RVZRBWKZFJCCIB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3111-71-5" NA NA "Public_CrossChecked" "OCCN1CCN(CCCN2C3C=CC=CC=3SC3C=CC(Cl)=CC2=3)CC1" "Cl" "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2" "RGCVKNLCSQQDEP-UHFFFAOYSA-N" FALSE FALSE 210 2 3 "31112-62-6" "DTXSID1023310" "Metrizamide" "EPA_DSSTox" "CC(=O)N(C)C1C(I)=C(C(I)=C(NC(C)=O)C=1I)C(=O)NC1C(O)C(O)C(CO)OC1O" "?" "InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)" "BAQCROVBDNBEEB-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3112-85-4" "DTXSID1075228" "Benzene, (methylsulfonyl)-" "EPA_DSSTox" "CS(=O)(=O)C1C=CC=CC=1" "?" "InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3" "JCDWETOKTFWTHA-UHFFFAOYSA-N" FALSE FALSE 1470 3 4 "31138-65-5" "DTXSID7027966" "D-Gluco-heptonic acid, monosodium salt" "EPA_DSSTox" "OCC(O)C(O)C(O)C(O)C(O)C(O)=O" "[Na+]" "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)" "KWMLJOLKUYYJFJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "31139-87-4" "DTXSID00185068" "Asverin H" "EPA_DSSTox" "CN1CC(CCC1)=C(C1=CC=CS1)C1=CC=CS1" "O=C(C1C(C(O)=O)=CC=CC=1)C1=CC=C(O)C=C1" "InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3" "JWIXXNLOKOAAQT-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "31143-55-2" "DTXSID70185075" "m-Cresol, 6-propyl-" "EPA_DSSTox" "CC1C=CC(CCC)=C(O)C=1" "?" "InChI=1S/C10H14O/c1-3-4-9-6-5-8(2)7-10(9)11/h5-7,11H,3-4H2,1-2H3" "NGSJNQJPYFYNJV-UHFFFAOYSA-N" FALSE FALSE 730 3 4 "3115-05-7" "DTXSID9057711" "Iobenzamic acid" "EPA_DSSTox" "NC1=C(I)C(=C(I)C=C1I)C(=O)N(CCC(O)=O)C1C=CC=CC=1" "?" "InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)" "FJYJNLIEGUTPIJ-UHFFFAOYSA-N" FALSE TRUE 2800 3 5 "3115-68-2" "DTXSID6047945" "Tetrabutylphosphonium bromide" "EPA_DSSTox" "CCCC[P+](CCCC)(CCCC)CCCC" "[Br-]" "InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1" "BJQWBACJIAKDTJ-UHFFFAOYSA-N" FALSE FALSE 420 2 4 "3120-74-9" "DTXSID0051996" "3-Methyl-4-(methylthio)phenol" "EPA_DSSTox" "CC1=CC(O)=CC=C1SC" "?" "InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3" "VKALYYFVKBXHTF-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "3121-61-7" "DTXSID7025554" "2-Methoxyethyl acrylate" "EPA_DSSTox" "COCCOC(=O)C=C" "?" "InChI=1S/C6H10O3/c1-3-6(7)9-5-4-8-2/h3H,1,4-5H2,2H3" "HFCUBKYHMMPGBY-UHFFFAOYSA-N" FALSE FALSE 404 2 4 "31218-83-4" "DTXSID7032470" "Propetamphos" "EPA_DSSTox" "CC(=CC(=O)OC(C)C)OP(=S)(NCC)OC" "?" "InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)" "BZNDWPRGXNILMS-UHFFFAOYSA-N" FALSE FALSE 59.5 2 3 "31225-17-9" "DTXSID8067602" "N-(3,4-Dichlorophenyl)-N'-hydroxyurea" "EPA_DSSTox" "ONC(=O)NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C7H6Cl2N2O2/c8-5-2-1-4(3-6(5)9)10-7(12)11-13/h1-3,13H,(H2,10,11,12)" "VKYZMAVGJARVPE-UHFFFAOYSA-N" FALSE FALSE 1850 3 4 "31230-24-7" "DTXSID70185151" "Acetamide, N-(2-methoxycarbonylfuryl)-" "EPA_DSSTox" "CC(=O)NC1=CC=C(O1)C(=O)OC" "?" "InChI=1S/C8H9NO4/c1-5(10)9-7-4-3-6(13-7)8(11)12-2/h3-4H,1-2H3,(H,9,10)" "QNNUFCFGWWVMMX-UHFFFAOYSA-N" FALSE FALSE 1200 3 4 "31251-03-3" "DTXSID80185182" "Fluotrimazole [BSI:ISO]" "EPA_DSSTox" "FC(F)(F)C1=CC(=CC=C1)C(C1C=CC=CC=1)(C1C=CC=CC=1)N1C=NC=N1" "?" "InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H" "LXMQMMSGERCRSU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "31291-71-1" NA NA "Public_CrossChecked" "CC1CCCC2=CC=CC=C21" "?" "InChI=1S/C11H14/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-3,6,8-9H,4-5,7H2,1H3" "APBBTKKLSNPFDP-UHFFFAOYSA-N" FALSE TRUE 6700 4 5 "313-67-7" "DTXSID0040969" "Aristolochic acid" "EPA_DSSTox" "COC1=CC=CC2C3=C(C(=CC4OCOC=43)C(O)=O)C(=CC=21)[N+]([O-])=O" "?" "InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)" "BBFQZRXNYIEMAW-UHFFFAOYSA-N" FALSE FALSE 184 2 3 "3131-27-9" "DTXSID60185241" "3-Pyridinemethanol, 5-hydroxy-4-(methoxymethyl)-6-methyl-, hydrochloride" "EPA_DSSTox" "CC1N=CC(CO)=C(COC)C=1O" "Cl" "InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3" "SVINQHQHARVZFF-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "3132-99-8" "DTXSID4027521" "3-Bromobenzaldehyde" "EPA_DSSTox" "O=CC1C=CC=C(Br)C=1" "?" "InChI=1S/C7H5BrO/c8-7-3-1-2-6(4-7)5-9/h1-5H" "SUISZCALMBHJQX-UHFFFAOYSA-N" FALSE FALSE 1126 3 4 "31329-57-4" "DTXSID3023344" "Nafronyl" "EPA_DSSTox" "CCN(CCOC(=O)C(CC1=CC=CC2C=CC=CC1=2)CC1CCCO1)CC" "?" "InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3" "KBAFPSLPKGSANY-UHFFFAOYSA-N" FALSE FALSE 1890 3 4 "31335-41-8" "DTXSID40185264" "Sulfone, dichloromethyl trichloromethylthio" "EPA_DSSTox" "O=S(=O)(SC(Cl)(Cl)Cl)C(Cl)Cl" "?" "InChI=1S/C2HCl5O2S2/c3-1(4)11(8,9)10-2(5,6)7/h1H" "RTGLSHVKDMQCCC-UHFFFAOYSA-N" FALSE TRUE 3620 3 5 "3134-12-1" "DTXSID2042270" "Phenobenzuron" "EPA_DSSTox" "CN(C)C(=O)N(C1=CC(Cl)=C(Cl)C=C1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3" "QQXXYTVEGCOZRF-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "314-40-9" "DTXSID4022020" "Bromacil" "EPA_DSSTox" "CC1NC(=O)N(C(C)CC)C(=O)C=1Br" "?" "InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)" "CTSLUCNDVMMDHG-UHFFFAOYSA-N" FALSE FALSE 641 3 4 "314-42-1" "DTXSID2042064" "Isocil" "EPA_DSSTox" "CC1NC(=O)N(C(C)C)C(=O)C=1Br" "?" "InChI=1S/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13)" "PSYBGEADHLUXCS-UHFFFAOYSA-N" FALSE TRUE 3400 3 5 "31431-39-7" "DTXSID4040682" "Mebendazole" "EPA_DSSTox" "COC(=O)NC1NC2C=CC(=CC=2N=1)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)" "OPXLLQIJSORQAM-UHFFFAOYSA-N" FALSE FALSE 714 3 4 "314771-88-5" "DTXSID90710944" "N-(3-Chloro-4-fluorophenyl)-6-nitro-7-{[(3S)-oxolan-3-yl]oxy}quinazolin-4-amine" "EPA_DSSTox" "[O-][N+](=O)C1=CC2=C(NC3=CC(Cl)=C(F)C=C3)N=CN=C2C=C1OC1COCC1" "?" "InChI=1S/C18H14ClFN4O4/c19-13-5-10(1-2-14(13)20)23-18-12-6-16(24(25)26)17(7-15(12)21-9-22-18)28-11-3-4-27-8-11/h1-2,5-7,9,11H,3-4,8H2,(H,21,22,23)" "UXAZURVGMXJLSO-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3148-72-9" "DTXSID5044653" "Glycine, N,N'-(2-hydroxy-1,3-propanediyl)bis[N-(carboxymethyl)-" "EPA_DSSTox" "OC(CN(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O" "?" "InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)" "WYMDDFRYORANCC-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "315-18-4" "DTXSID7020893" "Mexacarbate" "EPA_DSSTox" "CC1C=C(C=C(C)C=1N(C)C)OC(=O)NC" "?" "InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)" "YNEVBPNZHBAYOA-UHFFFAOYSA-N" TRUE FALSE 14 1 2 "315-22-0" "DTXSID9020902" "Monocrotaline" "EPA_DSSTox" "CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C32" "?" "InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3" "QVCMHGGNRFRMAD-UHFFFAOYSA-N" FALSE FALSE 66 2 3 "315-37-7" NA NA "Public_CrossChecked" "CCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C" "?" "InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3" "VOCBWIIFXDYGNZ-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "315-72-0" "DTXSID3023394" "Opipramol" "EPA_DSSTox" "OCCN1CCN(CCCN2C3=CC=CC=C3C=CC3C=CC=CC2=3)CC1" "?" "InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2" "YNZFUWZUGRBMHL-UHFFFAOYSA-N" FALSE FALSE 1110 3 4 "315-80-0" "DTXSID5048421" "Dibenzepin hydrochloride" "EPA_DSSTox" "CN(C)CCN1C(=O)C2C=CC=CC=2N(C)C2C=CC=CC1=2" "Cl" "InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3" "QPGGEKPRGVJKQB-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "3152-41-8" "DTXSID70185414" "Phosphorodithioic acid, (((3,4-dichlorophenyl)thio)methyl) O,O-diethyl ester" "EPA_DSSTox" "CCOP(=S)(OCC)SCSC1C=C(Cl)C(Cl)=CC=1" "?" "InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-9-5-6-10(12)11(13)7-9/h5-7H,3-4,8H2,1-2H3" "MMOZLNLHLXGIJI-UHFFFAOYSA-N" FALSE FALSE 89 2 3 "31570-04-4" "DTXSID2027969" "Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1)" "EPA_DSSTox" "CC(C)(C)C1=CC(=C(C=C1)OP(OC1=CC=C(C=C1C(C)(C)C)C(C)(C)C)OC1=CC=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C" "?" "InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3" "JKIJEFPNVSHHEI-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "31571-71-8" NA NA "Public_CrossChecked" "OC(=O)CN(CC(O)=O)CCOCCOCCN(CC(O)=O)CC(O)=O" "?" "InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)" "DEFVIWRASFVYLL-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "3159-29-3" "DTXSID50185477" "Carbanilic acid, 3-chloro-, 2-butenylene ester" "EPA_DSSTox" "O=C(NC1=CC(Cl)=CC=C1)OCC#CCOC(=O)NC1C=C(Cl)C=CC=1" "?" "InChI=1S/C18H14Cl2N2O4/c19-13-5-3-7-15(11-13)21-17(23)25-9-1-2-10-26-18(24)22-16-8-4-6-14(20)12-16/h3-8,11-12H,9-10H2,(H,21,23)(H,22,24)" "PXWJNTIDFAQYNZ-UHFFFAOYSA-N" FALSE TRUE 2035 3 5 "316-42-7" "DTXSID7020558" "Emetine dihydrochloride" "EPA_DSSTox" "CCC1CN2CCC3C=C(OC)C(=CC=3C2CC1CC1NCCC2=CC(OC)=C(C=C21)OC)OC" "Cl.Cl" "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3" "AUVVAXYIELKVAI-UHFFFAOYSA-N" TRUE FALSE 0.012 1 1 "31635-40-2" "DTXSID10185519" "Acetamide, N-1-adamantyl-N-(2-(dimethylamino)ethoxy)-, hydrochloride" "EPA_DSSTox" "CN(C)CCON(C(C)=O)C12CC3CC(C1)CC(C2)C3" "Cl" "InChI=1S/C16H28N2O2/c1-12(19)18(20-5-4-17(2)3)16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15H,4-11H2,1-3H3" "HQLYKDYXHGNOHY-UHFFFAOYSA-N" FALSE FALSE 630 3 4 "3164-34-9" "DTXSID50883961" "Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, calcium salt (1:1)" "EPA_DSSTox" "OC(=O)C(O)C(O)C(O)=O" "[Ca+2]" "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)" "FEWJPZIEWOKRBE-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "31642-65-6" NA NA "Public_CrossChecked" "CC1C=CC=CC=1C(OC1CC2CCC(C1)N2C)C1C=CC=CC=1" "Br" "InChI=1S/C22H27NO/c1-16-8-6-7-11-21(16)22(17-9-4-3-5-10-17)24-20-14-18-12-13-19(15-20)23(18)2/h3-11,18-20,22H,12-15H2,1-2H3" "ZYPPUARTBAUFPJ-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "31643-49-9" "DTXSID4067642" "1,2-Benzenedicarbonitrile, 4-nitro-" "EPA_DSSTox" "N#CC1C=CC(=CC=1C#N)[N+]([O-])=O" "?" "InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H" "NTZMSBAAHBICLE-UHFFFAOYSA-N" FALSE FALSE 850 3 4 "31652-69-4" NA NA "Public_CrossChecked" "COCC1OC(=O)C2=COC3=C2C1(C)C1CCC2(C)C(CCC2=O)C=1C3=O" "?" "InChI=1S/C21H22O6/c1-20-7-6-12-15(11(20)4-5-13(20)22)17(23)18-16-10(8-26-18)19(24)27-14(9-25-3)21(12,16)2/h8,11,14H,4-7,9H2,1-3H3" "GXVZXRZMWGYXMQ-UHFFFAOYSA-N" TRUE FALSE 28 1 2 "31677-93-7" "DTXSID6044561" "Bupropion hydrochloride" "EPA_DSSTox" "CC(NC(C)(C)C)C(=O)C1C=C(Cl)C=CC=1" "Cl" "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" "SNPPWIUOZRMYNY-UHFFFAOYSA-N" FALSE FALSE 482 2 4 "31684-63-6" "DTXSID50185578" "Methanone, (4-amino-3-hydroxyphenyl)phenyl-" "EPA_DSSTox" "NC1=CC=C(C=C1O)C(=O)C1C=CC=CC=1" "?" "InChI=1S/C13H11NO2/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,15H,14H2" "GTIBQOVZWUVLOF-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "31698-14-3" "DTXSID6020357" "Cyclocytidine" "EPA_DSSTox" "[H]N=C1C=CN2C3OC(CO)C(O)C3OC2=N1" "?" "InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2" "BBDAGFIXKZCXAH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3173-53-3" "DTXSID8025464" "Isocyanatocyclohexane" "EPA_DSSTox" "O=C=NC1CCCCC1" "?" "InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2" "KQWGXHWJMSMDJJ-UHFFFAOYSA-N" FALSE FALSE 335 2 4 "3173-72-6" "DTXSID8040145" "1,5-Naphthalene diisocyanate" "EPA_DSSTox" "O=C=NC1C=CC=C2C(=CC=CC=12)N=C=O" "?" "InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H" "SBJCUZQNHOLYMD-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3174-67-2" NA NA "Public_CrossChecked" "CCC(O)CCO" "?" "InChI=1S/C5H12O2/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3" "RUOPINZRYMFPBF-UHFFFAOYSA-N" FALSE TRUE 20000 4 5 "3175-23-3" "DTXSID0062890" "Propane, 1,2,2-trichloro-" "EPA_DSSTox" "CC(Cl)(Cl)CCl" "?" "InChI=1S/C3H5Cl3/c1-3(5,6)2-4/h2H2,1H3" "DAIIXVPKQATIMF-UHFFFAOYSA-N" FALSE FALSE 1140 3 4 "3176-03-2" NA NA "Public_CrossChecked" "COC1=CC=C2CC3N(C)CCC4(CC(O)CCC43O)C2=C1OC" "?" "InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3" "LCAHPIFLPICNRW-UHFFFAOYSA-N" FALSE FALSE 339 2 4 "31770-74-8" NA NA "Public_CrossChecked" "OC(=O)C1CCC2=CC(=CC=C21)C1CCCCC1" "?" "InChI=1S/C16H20O2/c17-16(18)15-9-7-13-10-12(6-8-14(13)15)11-4-2-1-3-5-11/h6,8,10-11,15H,1-5,7,9H2,(H,17,18)" "BKEWDCUQDVDPHC-UHFFFAOYSA-N" FALSE FALSE 230 2 3 "31775-20-9" "DTXSID40885515" "Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(2,1-diazenediyl)]bis[N-(4-ethoxyphenyl)-3-oxo-" "EPA_DSSTox" "CC(=O)C(N=NC1C=CC(=CC=1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(=O)NC1C=CC(=CC=1)OCC)C(C)=O)C(=O)NC1C=CC(=CC=1)OCC" "?" "InChI=1S/C36H34Cl2N6O6/c1-5-49-27-13-9-25(10-14-27)39-35(47)33(21(3)45)43-41-31-17-7-23(19-29(31)37)24-8-18-32(30(38)20-24)42-44-34(22(4)46)36(48)40-26-11-15-28(16-12-26)50-6-2/h7-20,33-34H,5-6H2,1-4H3,(H,39,47)(H,40,48)" "LNBRYDZEIVHGHO-UHFFFAOYSA-N" FALSE TRUE 2228 3 5 "3179-63-3" "DTXSID5062895" "1-Propanol, 3-(dimethylamino)-" "EPA_DSSTox" "CN(C)CCCO" "?" "InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3" "PYSGFFTXMUWEOT-UHFFFAOYSA-N" FALSE TRUE 2130 3 5 "31793-07-4" "DTXSID7023489" "Pirprofen" "EPA_DSSTox" "CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1" "?" "InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)" "PIDSZXPFGCURGN-UHFFFAOYSA-N" FALSE FALSE 351 2 4 "318-98-9" "DTXSID3021198" "Propranolol hydrochloride" "EPA_DSSTox" "CC(C)NCC(O)COC1=CC=CC2C=CC=CC1=2" "Cl" "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3" "AQHHHDLHHXJYJD-UHFFFAOYSA-N" FALSE FALSE 466 2 4 "3180-09-4" "DTXSID0062898" "2-Butylphenol" "EPA_DSSTox" "CCCCC1C=CC=CC=1O" "?" "InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8,11H,2-3,6H2,1H3" "GJYCVCVHRSWLNY-UHFFFAOYSA-N" FALSE FALSE 634 3 4 "31802-16-1" NA NA "Public_CrossChecked" "CC(C)NC1CC2C=CC=CC=2CC2=CC=CC=C21" "?" "InChI=1S/C18H21N/c1-13(2)19-18-12-15-8-4-3-7-14(15)11-16-9-5-6-10-17(16)18/h3-10,13,18-19H,11-12H2,1-2H3" "FCIRNNFTJNLRDS-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "31810-89-6" "DTXSID9052002" "C.I. Disperse Blue 56" "EPA_DSSTox" "NC1=CC(Br)=C(O)C2C1=C(O)C1=C(C=2O)C(N)=CC(Br)=C1O" "?" "InChI=1S/C14H10Br2N2O4/c15-3-1-5(17)7-9(11(3)19)14(22)8-6(18)2-4(16)12(20)10(8)13(7)21/h1-2,19-22H,17-18H2" "GTSCBNWCTFCFPW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "31828-50-9" "DTXSID90185698" "Cephradine dihydrate" "EPA_DSSTox" "CC1CSC2C(NC(=O)C(N)C3CC=CCC=3)C(=O)N2C=1C(O)=O" "O.O" "InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)" "RDLPVSKMFDYCOR-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3184-13-2" "DTXSID50858851" "L-Ornithine monohydrochloride" "EPA_DSSTox" "NCCCC(N)C(O)=O" "Cl" "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" "AHLPHDHHMVZTML-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "31842-01-0" "DTXSID5045831" "Indoprofen" "EPA_DSSTox" "CC(C(O)=O)C1C=CC(=CC=1)N1CC2C=CC=CC=2C1=O" "?" "InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)" "RJMIEHBSYVWVIN-UHFFFAOYSA-N" FALSE FALSE 84 2 3 "31848-02-9" NA NA "Public_CrossChecked" "COC1=CC(=CC(OC)=C1OCCN1CCOCC1)C(=O)C1C=CC(Cl)=CC=1" "Cl" "InChI=1S/C21H24ClNO5/c1-25-18-13-16(20(24)15-3-5-17(22)6-4-15)14-19(26-2)21(18)28-12-9-23-7-10-27-11-8-23/h3-6,13-14H,7-12H2,1-2H3" "KVCJCEKJKGLBOK-UHFFFAOYSA-N" FALSE FALSE 1290 3 4 "31848-11-0" "DTXSID2041753" "Carbamorph" "EPA_DSSTox" "CN(C)C(=S)SCN1CCOCC1" "?" "InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3" "MPKTWNYCNKUVKZ-UHFFFAOYSA-N" FALSE FALSE 1500 3 4 "3186-23-0" NA NA "Public_CrossChecked" "ClC1(Cl)C2(Cl)C3C=CC(Br)C3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C10H5BrCl6/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" "OSFJYEFKYKUXPU-UHFFFAOYSA-N" FALSE FALSE 1040 3 4 "31876-38-7" "DTXSID10185731" "Moniliformin" "EPA_DSSTox" "OC1=CC(=O)C1=O" "?" "InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H" "KGPQKNJSZNXOPV-UHFFFAOYSA-N" TRUE FALSE 41 1 2 "3188-57-6" NA NA "Public_CrossChecked" "OC1CC2CC1C1CC3OC3C21" "?" "InChI=1S/C10H14O2/c11-7-2-4-1-5(7)6-3-8-10(12-8)9(4)6/h4-11H,1-3H2" "GRGUGHOMWLKRBP-UHFFFAOYSA-N" FALSE TRUE 3130 3 5 "319-24-4" "DTXSID80382639" "Methyl 2-amino-5-fluorobenzoate" "EPA_DSSTox" "COC(=O)C1=CC(F)=CC=C1N" "?" "InChI=1S/C8H8FNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3" "PUDDYSBKCDKATP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "319-84-6" "DTXSID2020684" "alpha-1,2,3,4,5,6-Hexachlorocyclohexane" "EPA_DSSTox" "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" "?" "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" "JLYXXMFPNIAWKQ-UHFFFAOYSA-N" FALSE FALSE 177 2 3 "319-85-7" "DTXSID7020685" "beta-Hexachlorocyclohexane" "EPA_DSSTox" "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" "?" "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" "JLYXXMFPNIAWKQ-UHFFFAOYSA-N" FALSE TRUE 6000 4 5 "319-86-8" "DTXSID5024134" "delta-Hexachlorocyclohexane" "EPA_DSSTox" "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" "?" "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" "JLYXXMFPNIAWKQ-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "31900-04-6" "DTXSID90891787" "C.I. Fluorescent Brightener 205" "EPA_DSSTox" "CNC1=NC(NC2C=CC=CC=2)=NC(NC2C=C(C(C=CC3=CC=C(C=C3S(O)(=O)=O)NC3N=C(NC4C=CC=CC=4)N=C(NC)N=3)=CC=2)S(O)(=O)=O)=N1" "[Na+].[Na+]" "InChI=1S/C34H32N12O6S2/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46)" "VSNAWXHIKBJFHM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3194-36-3" NA NA "Public_CrossChecked" "NC(CCN1CCCCCC1)N=O" "[Cl-].[Cl-]" "InChI=1S/C9H19N3O/c10-9(11-13)5-8-12-6-3-1-2-4-7-12/h9H,1-8,10H2" "BGAHKRZHLUXWAD-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "3194-55-6" "DTXSID4027527" "1,2,5,6,9,10-Hexabromocyclododecane" "EPA_DSSTox" "BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br" "?" "InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2" "DEIGXXQKDWULML-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3196-50-7" NA NA "Public_CrossChecked" "CC1=[N+](C)C2CCC1(C1=CC=CC=C12)C1C=CC=CC=1" "[Cl-]" "InChI=1S/C19H20N/c1-14-19(15-8-4-3-5-9-15)13-12-18(20(14)2)16-10-6-7-11-17(16)19/h3-11,18H,12-13H2,1-2H3/q+1" "BWPQYCRPDSURPM-UHFFFAOYSA-N" FALSE FALSE 707 3 4 "320-60-5" "DTXSID0047959" "2,4-Dichlorobenzotrifluoride" "EPA_DSSTox" "FC(F)(F)C1=CC=C(Cl)C=C1Cl" "?" "InChI=1S/C7H3Cl2F3/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3H" "KALSHRGEFLVFHE-UHFFFAOYSA-N" FALSE TRUE 2150 3 5 "32033-21-9" NA NA "Public_CrossChecked" "CN(CC#C)C1CCC2=CC=CC=C21" "?" "InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3" "CSVGVHNFFZWQJU-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "3204-27-1" "DTXSID50185856" "Dinoterb acetate [ISO]" "EPA_DSSTox" "CC(=O)OC1C(=CC(=CC=1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O" "?" "InChI=1S/C12H14N2O6/c1-7(15)20-11-9(12(2,3)4)5-8(13(16)17)6-10(11)14(18)19/h5-6H,1-4H3" "BMJYKXALMDAIEG-UHFFFAOYSA-N" FALSE FALSE 62 2 3 "3209-22-1" "DTXSID8024997" "2,3-Dichloronitrobenzene" "EPA_DSSTox" "[O-][N+](=O)C1=CC=CC(Cl)=C1Cl" "?" "InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H" "CMVQZRLQEOAYSW-UHFFFAOYSA-N" FALSE FALSE 381 2 4 "321-55-1" "DTXSID5046221" "Haloxon" "EPA_DSSTox" "CC1=C(Cl)C(=O)OC2C=C(C=CC=21)OP(=O)(OCCCl)OCCCl" "?" "InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3" "KULDXINYXFTXMO-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "321-64-2" "DTXSID1037272" "Tacrine" "EPA_DSSTox" "NC1C2C=CC=CC=2N=C2CCCCC2=1" "?" "InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)" "YLJREFDVOIBQDA-UHFFFAOYSA-N" FALSE FALSE 70 2 3 "3212-26-8" NA NA "Public_CrossChecked" "ClC1(Cl)C2(Cl)C3C(C4OC3C3OC43)C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C11H6Cl6O2/c12-7-8(13)10(15)2-1(9(7,14)11(10,16)17)3-5-6(19-5)4(2)18-3/h1-6H" "QIOAVVHEKQUAKW-UHFFFAOYSA-N" FALSE FALSE 142 2 3 "3214-64-0" "DTXSID70185919" "SRC-820 R" "EPA_DSSTox" "CC1=NC2C=CC=CC=2C(=O)N1C1=NC=CC=C1C" "?" "InChI=1S/C15H13N3O/c1-10-6-5-9-16-14(10)18-11(2)17-13-8-4-3-7-12(13)15(18)19/h3-9H,1-2H3" "LZORTVCIUAAACZ-UHFFFAOYSA-N" FALSE FALSE 395 2 4 "32150-76-8" "DTXSID40185941" "Uracil, 1-allyl-5-(dimethylamino)-6-methyl-3-phenyl-" "EPA_DSSTox" "CN(C)C1C(=O)N(C2C=CC=CC=2)C(=O)N(CC=C)C=1C" "?" "InChI=1S/C16H19N3O2/c1-5-11-18-12(2)14(17(3)4)15(20)19(16(18)21)13-9-7-6-8-10-13/h5-10H,1,11H2,2-4H3" "JLEMBEDQJILISF-UHFFFAOYSA-N" FALSE TRUE 2400 3 5 "3218-36-8" "DTXSID9073961" "[1,1'-Biphenyl]-4-carboxaldehyde" "EPA_DSSTox" "O=CC1C=CC(=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H" "ISDBWOPVZKNQDW-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "322-79-2" "DTXSID8045305" "Triflusal" "EPA_DSSTox" "CC(=O)OC1C=C(C=CC=1C(O)=O)C(F)(F)F" "?" "InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)" "RMWVZGDJPAKBDE-UHFFFAOYSA-N" FALSE FALSE 402 2 4 "3221-15-6" NA NA "Public_CrossChecked" "ClCC1CS1" "?" "InChI=1S/C3H5ClS/c4-1-3-2-5-3/h3H,1-2H2" "XRWMHJJHPQTTLQ-UHFFFAOYSA-N" TRUE FALSE 40 1 2 "32210-23-4" "DTXSID1027974" "4-tert-Butylcyclohexyl acetate" "EPA_DSSTox" "CC(=O)OC1CCC(CC1)C(C)(C)C" "?" "InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3" "MBZRJSQZCBXRGK-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "32221-81-1" "DTXSID4020905" "dl-Monosodium glutamate" "EPA_DSSTox" "NC(CCC(O)=O)C(O)=O" "[Na+]" "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" "WHUUTDBJXJRKMK-UHFFFAOYSA-N" FALSE TRUE 10000 4 5 "32222-06-3" "DTXSID5022722" "Calcitriol" "EPA_DSSTox" "CC(C)(O)CCCC(C)C1CCC2C(CCCC21C)=CC=C1CC(O)CC(O)C1=C" "?" "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3" "GMRQFYUYWCNGIN-UHFFFAOYSA-N" TRUE FALSE 0.62 1 1 "32226-69-0" "DTXSID80185985" "Quinoline, 4-(2-(1-pyrrolidinyl)ethoxy)-" "EPA_DSSTox" "C(CN1CCCC1)OC1=CC=NC2C=CC=CC=21" "?" "InChI=1S/C15H18N2O/c1-2-6-14-13(5-1)15(7-8-16-14)18-12-11-17-9-3-4-10-17/h1-2,5-8H,3-4,9-12H2" "ZSQDIESIQHUWMQ-UHFFFAOYSA-N" FALSE FALSE 280 2 3 "3226-36-6" "DTXSID60186011" "Carbamic acid, dimethyldithio-, ammonium salt" "EPA_DSSTox" "CN(C)C(S)=S" "[NH4+]" "InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)" "MZGNSEAPZQGJRB-UHFFFAOYSA-N" FALSE FALSE 1458 3 4 "3234-85-3" "DTXSID5047403" "Myristyl myristate" "EPA_DSSTox" "CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC" "?" "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3" "DZKXJUASMGQEMA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "32357-99-6" "DTXSID40186074" "Phosphorodithioic acid, S-(2-(p-chlorophenylthio)ethyl) O,O-dimethyl ester" "EPA_DSSTox" "COP(=S)(OC)SCCSC1C=CC(Cl)=CC=1" "?" "InChI=1S/C10H14ClO2PS3/c1-12-14(15,13-2)17-8-7-16-10-5-3-9(11)4-6-10/h3-6H,7-8H2,1-2H3" "VCWSCCLHRXFDOW-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "32358-07-9" NA NA "Public_CrossChecked" "CC(COC(=O)C(CC(=O)OCC=C)SP(=S)(OC)OC)SP(=S)(OC)OC" "?" "InChI=1S/C14H26O8P2S4/c1-7-8-21-13(15)9-12(28-24(26,19-5)20-6)14(16)22-10-11(2)27-23(25,17-3)18-4/h7,11-12H,1,8-10H2,2-6H3" "MSCUHXPWGRRKKL-UHFFFAOYSA-N" FALSE FALSE 762 3 4 "32358-09-1" NA NA "Public_CrossChecked" "COP(=S)(OC)SC(C(SP(=S)(OC)OC)C(=O)OCC)C(=O)OCC" "?" "InChI=1S/C12H24O8P2S4/c1-7-19-11(13)9(25-21(23,15-3)16-4)10(12(14)20-8-2)26-22(24,17-5)18-6/h9-10H,7-8H2,1-6H3" "MYJCKKZBYSVOQC-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "3238-40-2" "DTXSID0062927" "2,5-Furandicarboxylic acid" "EPA_DSSTox" "OC(=O)C1=CC=C(O1)C(O)=O" "?" "InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)" "CHTHALBTIRVDBM-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "32384-65-9" "DTXSID30451107" "(3R,4S,5R,6R)-3,4,5-Tris[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-2-one (non-preferred name)" "EPA_DSSTox" "C[Si](C)(C)OCC1OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C" "?" "InChI=1S/C18H42O6Si4/c1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12/h14-17H,13H2,1-12H3" "VNGTZLYNGGLPIZ-UHFFFAOYSA-N" FALSE NA NA NA NA "32385-11-8" "DTXSID0023583" "Sisomicin" "EPA_DSSTox" "CNC1C(O)C(OC2C(O)C(OC3OC(CN)=CCC3N)C(N)CC2N)OCC1(C)O" "?" "InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3" "URWAJWIAIPFPJE-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3239-63-2" NA NA "Public_CrossChecked" "CCCSP(C)(=S)OC1C=CC=CC=1" "?" "InChI=1S/C10H15OPS2/c1-3-9-14-12(2,13)11-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3" "WGAOJKBMFUUZJC-UHFFFAOYSA-N" FALSE FALSE 208 2 3 "3247-33-4" "DTXSID70186204" "Phosphonic acid, ((ethylthio)methylidyne)tri-, hexaethyl ester" "EPA_DSSTox" "CCSC(P(=O)(OCC)OCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC" "?" "InChI=1S/C15H35O9P3S/c1-8-19-25(16,20-9-2)15(28-14-7,26(17,21-10-3)22-11-4)27(18,23-12-5)24-13-6/h8-14H2,1-7H3" "RMFQENCRTJMPCX-UHFFFAOYSA-N" TRUE FALSE 7.25 1 2 "3249-68-1" "DTXSID00186217" "Ethyl 3-oxohexanoate" "EPA_DSSTox" "CCOC(=O)CC(=O)CCC" "?" "InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3" "KQWWVLVLVYYYDT-UHFFFAOYSA-N" FALSE FALSE NA 2 4 "32500-19-9" NA NA "Public_CrossChecked" "OC1C=CC(=CC=1)C(C1C=CC=CN=1)C1C=CC(=CC=1)OS(O)(=O)=O" "[Na+]" "InChI=1S/C18H15NO5S/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)24-25(21,22)23/h1-12,18,20H,(H,21,22,23)" "GZBRDXXUGWPICA-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "32509-66-3" "DTXSID9052006" "2-{[3,3-Bis(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxy}ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-tert-butyl-4-hydroxyphenyl)butanoate" "EPA_DSSTox" "CC1=CC(=CC(=C1O)C(C)(C)C)C(C)(CC(=O)OCCOC(=O)CC(C)(C1C=C(C(O)=CC=1)C(C)(C)C)C1C=C(C(O)=CC=1)C(C)(C)C)C1C=C(C(O)=CC=1)C(C)(C)C" "?" "InChI=1S/C51H68O8/c1-31-24-35(28-39(45(31)57)49(11,12)13)51(15,34-18-21-42(54)38(27-34)48(8,9)10)30-44(56)59-23-22-58-43(55)29-50(14,32-16-19-40(52)36(25-32)46(2,3)4)33-17-20-41(53)37(26-33)47(5,6)7/h16-21,24-28,52-54,57H,22-23,29-30H2,1-15H3" "RMTSEIXJXOIOOO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3252-43-5" "DTXSID3024940" "Dibromoacetonitrile" "EPA_DSSTox" "N#CC(Br)Br" "?" "InChI=1S/C2HBr2N/c3-2(4)1-5/h2H" "NDSBDLSWTGLNQA-UHFFFAOYSA-N" FALSE FALSE 245 2 3 "32527-55-2" "DTXSID0023666" "Tiaramide" "EPA_DSSTox" "OCCN1CCN(CC1)C(=O)CN1C2=CC(Cl)=CC=C2SC1=O" "?" "InChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2" "HTJXMOGUGMSZOG-UHFFFAOYSA-N" FALSE TRUE 3600 3 5 "32536-52-0" NA NA "Public_CrossChecked" "BrC1=CC(OC2C=C(Br)C(Br)=C(Br)C=2Br)=C(Br)C(Br)=C1Br" "?" "InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H" "ORYGKUIDIMIRNN-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "32539-83-6" "DTXSID7074402" "2H-Cyclododeca[b]pyran, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-" "EPA_DSSTox" "C1CCOC2CCCCCCCCCCC=21" "?" "InChI=1S/C15H26O/c1-2-4-6-8-12-15-14(10-7-5-3-1)11-9-13-16-15/h1-13H2" "VJRVVBJENDJBLJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3254-62-4" NA NA "Public_CrossChecked" "CS(=O)C1C=CC(=CC=1)OP(=S)(OCCC)OCCC" "?" "InChI=1S/C13H21O4PS2/c1-4-10-15-18(19,16-11-5-2)17-12-6-8-13(9-7-12)20(3)14/h6-9H,4-5,10-11H2,1-3H3" "LMXCIGBULAWAIL-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "3254-63-5" "DTXSID00863137" "Dimethyl p-(methylthio)phenyl phosphate" "EPA_DSSTox" "CSC1C=CC(=CC=1)OP(=O)(OC)OC" "?" "InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3" "BUDNNLHZOCBLAU-UHFFFAOYSA-N" TRUE FALSE 7 1 2 "3254-89-5" "DTXSID10186248" "Diphenidol hydrochloride" "EPA_DSSTox" "OC(CCCN1CCCCC1)(C1C=CC=CC=1)C1C=CC=CC=1" "Cl" "InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2" "OGAKLTJNUQRZJU-UHFFFAOYSA-N" FALSE FALSE 515 3 4 "32568-89-1" "DTXSID00885536" "2,4-Imidazolidinedione, 5,5-dimethyl-3-[2-(2-oxiranylmethoxy)propyl]-1-(2-oxiranylmethyl)-" "EPA_DSSTox" "CC(CN1C(=O)N(CC2CO2)C(C)(C)C1=O)OCC1CO1" "?" "InChI=1S/C14H22N2O5/c1-9(19-7-11-8-21-11)4-15-12(17)14(2,3)16(13(15)18)5-10-6-20-10/h9-11H,4-8H2,1-3H3" "OQAPYXJOOYQXDV-UHFFFAOYSA-N" FALSE FALSE 1800 3 4 "32588-76-4" "DTXSID6024626" "1,2-Bis(tetrabromophthalimido)ethane" "EPA_DSSTox" "O=C1C2=C(C(Br)=C(Br)C(Br)=C2Br)C(=O)N1CCN1C(=O)C2=C(C(Br)=C(Br)C(Br)=C2Br)C1=O" "?" "InChI=1S/C18H4Br8N2O4/c19-7-3-4(8(20)12(24)11(7)23)16(30)27(15(3)29)1-2-28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h1-2H2" "DYIZJUDNMOIZQO-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "326-61-4" "DTXSID2025925" "Piperonyl acetate" "EPA_DSSTox" "CC(=O)OCC1C=C2OCOC2=CC=1" "?" "InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3" "PFWYHTORQZAGCA-UHFFFAOYSA-N" FALSE TRUE 2100 3 5 "32612-48-9" "DTXSID9049588" "Ammonium (lauryloxypolyethoxy)ethyl sulfate" "EPA_DSSTox" "CCCCCCCCCCCCOCCOS(O)(=O)=O" "[NH4+]" "InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)" "QTDIEDOANJISNP-UHFFFAOYSA-N" FALSE FALSE 630 3 4 "32630-50-5" "DTXSID80186316" "Polyvinylfurfural" "EPA_DSSTox" "C=CC1=CC=C(C=O)O1" "?" "InChI=1S/C7H6O2/c1-2-6-3-4-7(5-8)9-6/h2-5H,1H2" "YOYFXGKQGYRVDG-UHFFFAOYSA-N" FALSE TRUE 2080 3 5 "32666-97-0" "DTXSID60186339" "Cyclohexanecarbamic acid, thio-, S-ethyl ester" "EPA_DSSTox" "CCSC(=O)NC1CCCCC1" "?" "InChI=1S/C9H17NOS/c1-2-12-9(11)10-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,10,11)" "PUNUCLJJWUUKFB-UHFFFAOYSA-N" FALSE TRUE 2300 3 5 "3268-49-3" "DTXSID9027528" "3-(Methylthio)propanal" "EPA_DSSTox" "CSCCC=O" "?" "InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" "CLUWOWRTHNNBBU-UHFFFAOYSA-N" FALSE FALSE 490 2 4 "3268-87-9" "DTXSID4025799" "Octachlorodibenzo-p-dioxin" "EPA_DSSTox" "ClC1C2OC3=C(OC=2C(Cl)=C(Cl)C=1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl" "?" "InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10" "FOIBFBMSLDGNHL-UHFFFAOYSA-N" TRUE FALSE 1 1 1 "327-19-5" "DTXSID50186363" "Benzimidazole, 5-nitro-2-(trifluoromethyl)-" "EPA_DSSTox" "[O-][N+](=O)C1=CC2NC(=NC=2C=C1)C(F)(F)F" "?" "InChI=1S/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)" "FEJRBJIEEALTTL-UHFFFAOYSA-N" TRUE FALSE 3.663 1 1 "327-92-4" "DTXSID6059813" "Benzene, 1,5-difluoro-2,4-dinitro-" "EPA_DSSTox" "[O-][N+](=O)C1C=C(C(F)=CC=1F)[N+]([O-])=O" "?" "InChI=1S/C6H2F2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H" "VILFTWLXLYIEMV-UHFFFAOYSA-N" TRUE FALSE 50 1 2 "327-98-0" "DTXSID9038420" "Trichloronat" "EPA_DSSTox" "CCP(=S)(OC1C=C(Cl)C(Cl)=CC=1Cl)OCC" "?" "InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3" "ANIAQSUBRGXWLS-UHFFFAOYSA-N" TRUE FALSE 15 1 2 "32744-43-7" NA NA "Public_CrossChecked" "CSCOC(=O)C(CC(=O)OCSC)SP(=S)(OCC)OCC" "?" "InChI=1S/C12H23O6PS4/c1-5-17-19(20,18-6-2)23-10(12(14)16-9-22-4)7-11(13)15-8-21-3/h10H,5-9H2,1-4H3" "WLHMFXXWUZOPDO-UHFFFAOYSA-N" TRUE FALSE 3.7 1 1 "3276-41-3" "DTXSID7020473" "3,6-Dihydro-2-nitroso-2H-1,2-oxazine" "EPA_DSSTox" "O=NN1CC=CCO1" "?" "InChI=1S/C4H6N2O2/c7-5-6-3-1-2-4-8-6/h1-2H,3-4H2" "JRIFTVNYAPUKTK-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "32765-81-4" "DTXSID60431912" "(6-Bromohexyl)trimethylammonium Bromide" "EPA_DSSTox" "C[N+](C)(C)CCCCCCBr" "[Br-]" "InChI=1S/C9H21BrN/c1-11(2,3)9-7-5-4-6-8-10/h4-9H2,1-3H3/q+1" "WJNHFKVKJHYMNG-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "32766-80-6" NA NA "Public_CrossChecked" "CC(CCC1OC1(C)C)=CCOC1=CC=C(CC)C=C1" "?" "InChI=1S/C18H26O2/c1-5-15-7-9-16(10-8-15)19-13-12-14(2)6-11-17-18(3,4)20-17/h7-10,12,17H,5-6,11,13H2,1-4H3" "VBRBNWWNRIMAII-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "32773-59-4" NA NA "Public_CrossChecked" "OC(=O)CCC(NC(=O)COC1C=CC(Cl)=CC=1Cl)C(O)=O" "?" "InChI=1S/C13H13Cl2NO6/c14-7-1-3-10(8(15)5-7)22-6-11(17)16-9(13(20)21)2-4-12(18)19/h1,3,5,9H,2,4,6H2,(H,16,17)(H,18,19)(H,20,21)" "DVFXNNPVRLQELO-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "32773-96-9" "DTXSID00186434" "4H-1-Benzopyran-2-carboxamide, N,N-diethyl-4-oxo-" "EPA_DSSTox" "CCN(CC)C(=O)C1=CC(=O)C2C=CC=CC=2O1" "?" "InChI=1S/C14H15NO3/c1-3-15(4-2)14(17)13-9-11(16)10-7-5-6-8-12(10)18-13/h5-9H,3-4H2,1-2H3" "KQLYUWXJOQUHOH-UHFFFAOYSA-N" FALSE TRUE 4000 3 5 "32780-64-6" "DTXSID0044654" "Labetalol hydrochloride" "EPA_DSSTox" "CC(CCC1C=CC=CC=1)NCC(O)C1=CC(=C(O)C=C1)C(N)=O" "Cl" "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)" "SGUAFYQXFOLMHL-UHFFFAOYSA-N" FALSE TRUE 2114 3 5 "3279-46-7" "DTXSID7042223" "o-(2-Propynyloxy)phenyl methylcarbamate" "EPA_DSSTox" "CNC(=O)OC1=CC=CC=C1OCC#C" "?" "InChI=1S/C11H11NO3/c1-3-8-14-9-6-4-5-7-10(9)15-11(13)12-2/h1,4-7H,8H2,2H3,(H,12,13)" "LQLIPNNDDMXSGM-UHFFFAOYSA-N" FALSE FALSE 60 2 3 "32795-47-4" "DTXSID1045790" "Nomifensine maleate" "EPA_DSSTox" "CN1CC2C(N)=CC=CC=2C(C1)C1C=CC=CC=1" "OC(=O)/C=C\C(O)=O" "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3" "XXPANQJNYNUNES-UHFFFAOYSA-N" FALSE FALSE 430 2 4 "328-04-1" "DTXSID2042222" "O-(2-Chloro-4-nitrophenyl) O-isopropyl ethylphosphonothioate" "EPA_DSSTox" "CCP(=S)(OC(C)C)OC1=CC=C(C=C1Cl)[N+]([O-])=O" "?" "InChI=1S/C11H15ClNO4PS/c1-4-18(19,16-8(2)3)17-11-6-5-9(13(14)15)7-10(11)12/h5-8H,4H2,1-3H3" "QINWTFKFPMRNJP-UHFFFAOYSA-N" TRUE FALSE 32 1 2 "328-84-7" "DTXSID5027142" "1,2-Dichloro-4-(trifluoromethyl)benzene" "EPA_DSSTox" "FC(F)(F)C1C=C(Cl)C(Cl)=CC=1" "?" "InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H" "XILPLWOGHPSJBK-UHFFFAOYSA-N" FALSE FALSE 1150 3 4 "32808-51-8" "DTXSID5022695" "Bucloxic acid" "EPA_DSSTox" "OC(=O)CCC(=O)C1C=CC(C2CCCCC2)=C(Cl)C=1" "?" "InChI=1S/C16H19ClO3/c17-14-10-12(15(18)8-9-16(19)20)6-7-13(14)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,19,20)" "IJTPQQVCKPZIMV-UHFFFAOYSA-N" FALSE FALSE 120 2 3 "3282-00-6" "DTXSID7041415" "2-Cyclopentylphenyl methylcarbamate" "EPA_DSSTox" "CNC(=O)OC1=CC=CC=C1C1CCCC1" "?" "InChI=1S/C13H17NO2/c1-14-13(15)16-12-9-5-4-8-11(12)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,14,15)" "LQQCVZUWEMLEGT-UHFFFAOYSA-N" FALSE FALSE 187 2 3 "3282-85-7" "DTXSID1041552" "6-Tridecanol, 3,9-diethyl-, hydrogen sulfate, sodium salt" "EPA_DSSTox" "CCCCC(CCC(CCC(CC)CC)OS(O)(=O)=O)CC" "[Na+]" "InChI=1S/C17H36O4S/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3/h15-17H,5-14H2,1-4H3,(H,18,19,20)" "MSYSDQBIFATOQW-UHFFFAOYSA-N" FALSE FALSE 1430 3 4 "32828-81-2" "DTXSID40186498" "Picotamide" "EPA_DSSTox" "COC1C=CC(=CC=1C(=O)NCC1C=NC=CC=1)C(=O)NCC1C=NC=CC=1" "?" "InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)" "KYWCWBXGRWWINE-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "32838-28-1" "DTXSID4057716" "Butoctamide semisuccinate" "EPA_DSSTox" "CC(CC(=O)NCC(CCCC)CC)OC(=O)CCC(O)=O" "?" "InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)" "CQONVBIGUJWUFE-UHFFFAOYSA-N" FALSE TRUE 12100 4 5 "3286-46-2" "DTXSID5046641" "Bisibutiamine" "EPA_DSSTox" "CC1=NC(N)=C(CN(C=O)C(C)=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(CC2=CN=C(C)N=C2N)C=O)C=N1" "?" "InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)" "CKHJPWQVLKHBIH-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "32861-85-1" "DTXSID6058055" "Chlomethoxyfen" "EPA_DSSTox" "COC1=CC(=CC=C1[N+]([O-])=O)OC1=CC=C(Cl)C=C1Cl" "?" "InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3" "DXXVCXKMSWHGTF-UHFFFAOYSA-N" FALSE TRUE 18000 4 5 "32887-01-7" "DTXSID3022584" "Amdinocillin" "EPA_DSSTox" "CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(O)=O" "?" "InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)" "BWWVAEOLVKTZFQ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "32889-48-8" "DTXSID1034844" "Procyazine" "EPA_DSSTox" "CC(C)(C#N)NC1=NC(NC2CC2)=NC(Cl)=N1" "?" "InChI=1S/C10H13ClN6/c1-10(2,5-12)17-9-15-7(11)14-8(16-9)13-6-3-4-6/h6H,3-4H2,1-2H3,(H2,13,14,15,16,17)" "WUZNHSBFPPFULJ-UHFFFAOYSA-N" FALSE FALSE 290 2 3 "32891-29-5" NA NA "Public_CrossChecked" "CC1(C)CCC2CC(CC1N2C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1" "Cl" "InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3" "AMHPTVWBZSYFSS-UHFFFAOYSA-N" FALSE FALSE 1182 3 4 "329-01-1" "DTXSID0027143" "1-Isocyanato-3-(trifluoromethyl)benzene" "EPA_DSSTox" "O=C=NC1C=C(C=CC=1)C(F)(F)F" "?" "InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H" "SXJYSIBLFGQAND-UHFFFAOYSA-N" FALSE FALSE 975 3 4 "329-21-5" "DTXSID5042370" "S-(p-tert-Butylphenyl) O-ethyl ethylphosphonodithioate" "EPA_DSSTox" "CC(C)(C)C1C=CC(=CC=1)SP(=S)(CC)OCC" "?" "InChI=1S/C14H23OPS2/c1-6-15-16(17,7-2)18-13-10-8-12(9-11-13)14(3,4)5/h8-11H,6-7H2,1-5H3" "MRARSQDSGPVQSI-UHFFFAOYSA-N" FALSE FALSE 141 2 3 "329-56-6" NA NA "Public_CrossChecked" "NCC(O)C1C=C(O)C(O)=CC=1" "?" "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2" "SFLSHLFXELFNJZ-UHFFFAOYSA-N" FALSE FALSE 132 2 3 "3290-92-4" "DTXSID3027530" "Trimethylolpropane trimethacrylate" "EPA_DSSTox" "CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C" "?" "InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3" "OKKRPWIIYQTPQF-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3296-90-0" "DTXSID9020164" "2,2-Bis(bromomethyl)-1,3-propanediol" "EPA_DSSTox" "OCC(CBr)(CBr)CO" "?" "InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2" "CHUGKEQJSLOLHL-UHFFFAOYSA-N" FALSE FALSE 1880 3 4 "32976-88-8" "DTXSID60186617" "Ethylnitrosobiuret" "EPA_DSSTox" "CCN(N=O)C(=O)NC(N)=O" "?" "InChI=1S/C4H8N4O3/c1-2-8(7-11)4(10)6-3(5)9/h2H2,1H3,(H3,5,6,9,10)" "YVEVBOOTJZJLSH-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "32979-83-2" NA NA "Public_CrossChecked" "CC(=O)C=CC1C=CC(=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C16H14O/c1-13(17)7-8-14-9-11-16(12-10-14)15-5-3-2-4-6-15/h2-12H,1H3" "WOYQFGGEPKZWQM-UHFFFAOYSA-N" FALSE TRUE 2230 3 5 "32986-56-4" "DTXSID8023680" "Tobramycin" "EPA_DSSTox" "NCC1OC(OC2C(O)C(OC3OC(CO)C(O)C(N)C3O)C(N)CC2N)C(N)CC1O" "?" "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2" "NLVFBUXFDBBNBW-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "32991-48-3" "DTXSID90186625" "Acetic acid, (3-phenyl-1,2,4-thiadiazol-5-yl)thio-" "EPA_DSSTox" "OC(=O)CSC1=NC(=NS1)C1C=CC=CC=1" "?" "InChI=1S/C10H8N2O2S2/c13-8(14)6-15-10-11-9(12-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)" "QUEAUAPFDVCMFQ-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "330-55-2" "DTXSID2024163" "Linuron" "EPA_DSSTox" "CON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1" "?" "InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" "XKJMBINCVNINCA-UHFFFAOYSA-N" FALSE FALSE 1146 3 4 "330-64-3" "DTXSID1041471" "3,5-Diisopropylphenyl methylcarbamate" "EPA_DSSTox" "CNC(=O)OC1C=C(C=C(C=1)C(C)C)C(C)C" "?" "InChI=1S/C14H21NO2/c1-9(2)11-6-12(10(3)4)8-13(7-11)17-14(16)15-5/h6-10H,1-5H3,(H,15,16)" "CUTUCYVZTGGYDL-UHFFFAOYSA-N" FALSE FALSE 200 2 3 "3302-10-1" "DTXSID6029254" "3,5,5-Trimethylhexanoic acid" "EPA_DSSTox" "CC(CC(O)=O)CC(C)(C)C" "?" "InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)" "OILUAKBAMVLXGF-UHFFFAOYSA-N" FALSE FALSE 1160 3 4 "33054-87-4" NA NA "Public_CrossChecked" "CC(Cl)C(NC(=O)C1CC(CN1)CCCCC)C1OC(SC)C(O)C(O)C1O" "[Cl-]" "InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)" "UFFIWDQGZCWMIU-UHFFFAOYSA-N" FALSE FALSE 1095 3 4 "33060-84-3" NA NA "Public_CrossChecked" "CCCC[P+](CC1=CC=C(Cl)S1)(CCCC)CCCC" "[Cl-]" "InChI=1S/C17H31ClPS/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-10-11-17(18)20-16/h10-11H,4-9,12-15H2,1-3H3/q+1" "NRCBKKLJWKAFNS-UHFFFAOYSA-N" FALSE FALSE 455 2 4 "33089-61-1" "DTXSID5023871" "Amitraz" "EPA_DSSTox" "CN(C=NC1C=CC(C)=CC=1C)C=NC1C=CC(C)=CC=1C" "?" "InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3" "QXAITBQSYVNQDR-UHFFFAOYSA-N" FALSE FALSE 400 2 4 "3309-67-9" NA NA "Public_CrossChecked" "CCOP(=O)(OCC(Cl)CCl)OC=C(Cl)Cl" "?" "InChI=1S/C7H11Cl4O4P/c1-2-13-16(12,15-5-7(10)11)14-4-6(9)3-8/h5-6H,2-4H2,1H3" "BHFXPVGYEDGFFF-UHFFFAOYSA-N" FALSE FALSE 66 2 3 "3309-68-0" "DTXSID10186748" "Phosphorodithioic acid, O,O-diethyl S-((propylthio)methyl) ester" "EPA_DSSTox" "CCCSCSP(=S)(OCC)OCC" "?" "InChI=1S/C8H19O2PS3/c1-4-7-13-8-14-11(12,9-5-2)10-6-3/h4-8H2,1-3H3" "QOVQEVZZHCLMPY-UHFFFAOYSA-N" TRUE FALSE 2.8 1 1 "3309-87-3" "DTXSID4058362" "DMCP" "EPA_DSSTox" "COP(=O)(OC)SC1C=CC(Cl)=CC=1" "?" "InChI=1S/C8H10ClO3PS/c1-11-13(10,12-2)14-8-5-3-7(9)4-6-8/h3-6H,1-2H3" "MUPYMRJBEZFVMT-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "33100-27-5" "DTXSID7067746" "1,4,7,10,13-Pentaoxacyclopentadecane" "EPA_DSSTox" "C1COCCOCCOCCOCCO1" "?" "InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2" "VFTFKUDGYRBSAL-UHFFFAOYSA-N" FALSE FALSE 1410 3 4 "3311-54-4" NA NA "Public_CrossChecked" "CN1CC2C=CC=CC=2C(CCCNC)C2=CC=CC=C12" "C(=C/C(=O)O)\C(=O)O" "InChI=1S/C19H24N2/c1-20-13-7-11-17-16-9-4-3-8-15(16)14-21(2)19-12-6-5-10-18(17)19/h3-6,8-10,12,17,20H,7,11,13-14H2,1-2H3" "KMVBLCCWGMMLKH-UHFFFAOYSA-N" FALSE FALSE 331 2 4 "33160-78-0" NA NA "Public_CrossChecked" "CNC(=O)ON=CC1(C)SC(C)C(C)S1" "?" "InChI=1S/C9H16N2O2S2/c1-6-7(2)15-9(3,14-6)5-11-13-8(12)10-4/h5-7H,1-4H3,(H,10,12)" "NWBLSYWXGOQPQX-UHFFFAOYSA-N" TRUE FALSE 2.5 1 1 "33178-86-8" "DTXSID4022571" "Alinidine" "EPA_DSSTox" "C=CCN(C1C(Cl)=CC=CC=1Cl)C1NCCN=1" "?" "InChI=1S/C12H13Cl2N3/c1-2-8-17(12-15-6-7-16-12)11-9(13)4-3-5-10(11)14/h2-5H,1,6-8H2,(H,15,16)" "OXTYVEUAQHPPMV-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "3319-31-1" "DTXSID9026265" "Tris(2-ethylhexyl) trimellitate" "EPA_DSSTox" "CCCCC(COC(=O)C1=CC=C(C=C1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC" "?" "InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3" "KRADHMIOFJQKEZ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "332-35-4" "DTXSID70186845" "p-Acetanisidide, 2-fluoro-" "EPA_DSSTox" "COC1C=CC(=CC=1)NC(=O)CF" "?" "InChI=1S/C9H10FNO2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)" "IGLKTKBSOHEBDL-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "33204-76-1" NA NA "Public_CrossChecked" "C[Si]1(C)O[Si](C)(O[Si](C)(C)O[Si](C)(O1)C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C18H28O4Si4/c1-23(2)19-25(5,17-13-9-7-10-14-17)21-24(3,4)22-26(6,20-23)18-15-11-8-12-16-18/h7-16H,1-6H3" "ZTQZMPQJXABFNC-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "33207-44-2" "DTXSID80186856" "Glycine, N-isobutyl-, 2-(5-nitrofurfurylidene)hydrazide" "EPA_DSSTox" "CC(C)CNCC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O" "?" "InChI=1S/C11H16N4O4/c1-8(2)5-12-7-10(16)14-13-6-9-3-4-11(19-9)15(17)18/h3-4,6,8,12H,5,7H2,1-2H3,(H,14,16)" "OHDGFKJVBKWYHH-UHFFFAOYSA-N" FALSE FALSE 315 2 4 "33210-37-6" NA NA "Public_CrossChecked" "CCOC(C1NCCCCN=1)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C14H19ClN2O/c1-2-18-13(11-5-7-12(15)8-6-11)14-16-9-3-4-10-17-14/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)" "OOABKCSOFUFBLV-UHFFFAOYSA-N" FALSE FALSE 370 2 4 "33210-40-1" NA NA "Public_CrossChecked" "CCOC(C1NCC(CN=1)(CC)CC)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C17H25ClN2O/c1-4-17(5-2)11-19-16(20-12-17)15(21-6-3)13-7-9-14(18)10-8-13/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,20)" "VQNPKMSZUMKNOO-UHFFFAOYSA-N" FALSE FALSE 375 2 4 "33210-42-3" NA NA "Public_CrossChecked" "CCOC(C1NCC(C)(C)CN=1)C1=CC(Cl)=CC=C1" "?" "InChI=1S/C15H21ClN2O/c1-4-19-13(11-6-5-7-12(16)8-11)14-17-9-15(2,3)10-18-14/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)" "BJZGGPBBOQDMIC-UHFFFAOYSA-N" FALSE FALSE 95 2 3 "33210-43-4" NA NA "Public_CrossChecked" "CCOC(C1NCC(CN=1)(CC)CC)C1=CC(Cl)=CC=C1" "?" "InChI=1S/C17H25ClN2O/c1-4-17(5-2)11-19-16(20-12-17)15(21-6-3)13-8-7-9-14(18)10-13/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,20)" "GCBXYRXOIWXXHE-UHFFFAOYSA-N" FALSE FALSE 110 2 3 "33210-44-5" NA NA "Public_CrossChecked" "CCOC(C1NCC(CN=1)(CC)CC)C1C=CC=CC=1" "?" "InChI=1S/C17H26N2O/c1-4-17(5-2)12-18-16(19-13-17)15(20-6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,18,19)" "OWQPLCHSBZKODS-UHFFFAOYSA-N" FALSE FALSE 250 2 3 "33210-47-8" NA NA "Public_CrossChecked" "COC1C=CC(=CC=1F)C(OCC)C1NCC(C)(C)CN=1" "?" "InChI=1S/C16H23FN2O2/c1-5-21-14(15-18-9-16(2,3)10-19-15)11-6-7-13(20-4)12(17)8-11/h6-8,14H,5,9-10H2,1-4H3,(H,18,19)" "ZOFWONFMAOYWRI-UHFFFAOYSA-N" FALSE FALSE 320 2 4 "33210-49-0" NA NA "Public_CrossChecked" "CC1(CNC(=NC1)C(OCC)C1=CC(F)=CC=C1)CC" "?" "InChI=1S/C16H23FN2O/c1-4-16(3)10-18-15(19-11-16)14(20-5-2)12-7-6-8-13(17)9-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,19)" "ITTHQSUWVWGHKT-UHFFFAOYSA-N" FALSE FALSE 165 2 3 "33210-54-7" NA NA "Public_CrossChecked" "CCOC(C1NCCCCN=1)C1C=CC=CC=1" "?" "InChI=1S/C14H20N2O/c1-2-17-13(12-8-4-3-5-9-12)14-15-10-6-7-11-16-14/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,15,16)" "BRIQNDUDPPAHFX-UHFFFAOYSA-N" FALSE FALSE 375 2 4 "33210-59-2" NA NA "Public_CrossChecked" "CCOC(C1NCCCN=1)C1=CC(Cl)=CC=C1" "?" "InChI=1S/C13H17ClN2O/c1-2-17-12(13-15-7-4-8-16-13)10-5-3-6-11(14)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,15,16)" "WYRDRPRHTLDEAT-UHFFFAOYSA-N" FALSE FALSE 695 3 4 "33210-62-7" NA NA "Public_CrossChecked" "COC1CNC(=NC1)C(OCC)C1=CC=CC=C1" "?" "InChI=1S/C14H20N2O2/c1-3-18-13(11-7-5-4-6-8-11)14-15-9-12(17-2)10-16-14/h4-8,12-13H,3,9-10H2,1-2H3,(H,15,16)" "LVVRBQRKVCNRTI-UHFFFAOYSA-N" FALSE FALSE 875 3 4 "33213-82-0" NA NA "Public_CrossChecked" "COC1C=CC(=CC=1)C(OCC)C1NCC(C)(C)CN=1" "?" "InChI=1S/C16H24N2O2/c1-5-20-14(12-6-8-13(19-4)9-7-12)15-17-10-16(2,3)11-18-15/h6-9,14H,5,10-11H2,1-4H3,(H,17,18)" "IZFSWUPKYHBZTF-UHFFFAOYSA-N" FALSE FALSE 625 3 4 "33215-59-7" NA NA "Public_CrossChecked" "[O-][N+](=O)C1C=C(C=NOCC2C=C(C=CC=2)[N+]([O-])=O)C=CC=1" "?" "InChI=1S/C14H11N3O5/c18-16(19)13-5-1-3-11(7-13)9-15-22-10-12-4-2-6-14(8-12)17(20)21/h1-9H,10H2" "RQZAENCTGVKDBU-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "33215-60-0" NA NA "Public_CrossChecked" "[O-][N+](=O)C1C=C(CON=CC2C=CC(=CC=2)[N+]([O-])=O)C=CC=1" "?" "InChI=1S/C14H11N3O5/c18-16(19)13-6-4-11(5-7-13)9-15-22-10-12-2-1-3-14(8-12)17(20)21/h1-9H,10H2" "YAPIGDWFNPNBAO-UHFFFAOYSA-N" FALSE FALSE NA 3 4 "3322-93-8" "DTXSID8024947" "1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane" "EPA_DSSTox" "BrCC(Br)C1CC(Br)C(Br)CC1" "?" "InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2" "PQRRSJBLKOPVJV-UHFFFAOYSA-N" FALSE TRUE 3220 3 5 "33232-39-2" NA NA "Public_CrossChecked" "CN(C)CCN1C(=O)C(OC(C)=O)C(SC2C=CC=CC1=2)C1C=CC(=CC=1)OC" "Cl" "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3" "HSUGRBWQSSZJOP-UHFFFAOYSA-N" FALSE FALSE 560 3 4 "33232-85-8" NA NA "Public_CrossChecked" "CC1C=CC(=CC=1)OP(=O)(CC)OC" "?" "InChI=1S/C10H15O3P/c1-4-14(11,12-3)13-10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3" "CASOOGVFSAQCQG-UHFFFAOYSA-N" FALSE FALSE 475 2 4 "33232-87-0" NA NA "Public_CrossChecked" "COP(=O)(CC)OC1C=CC(Cl)=CC=1" "?" "InChI=1S/C9H12ClO3P/c1-3-14(11,12-2)13-9-6-4-8(10)5-7-9/h4-7H,3H2,1-2H3" "LTMFLDGAGUOMEM-UHFFFAOYSA-N" FALSE FALSE 98 2 3 "33235-81-3" NA NA "Public_CrossChecked" "CCOC(C1NCCCN=1)C1C=CC=CC=1" "?" "InChI=1S/C13H18N2O/c1-2-16-12(11-7-4-3-5-8-11)13-14-9-6-10-15-13/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,14,15)" "FWVXQIIZIYQFSF-UHFFFAOYSA-N" FALSE FALSE 1540 3 4 "33235-90-4" NA NA "Public_CrossChecked" "CCOC(C1NCCCN=1)C1C=CC=C2C=CC=CC2=1" "?" "InChI=1S/C17H20N2O/c1-2-20-16(17-18-11-6-12-19-17)15-10-5-8-13-7-3-4-9-14(13)15/h3-5,7-10,16H,2,6,11-12H2,1H3,(H,18,19)" "PKKRHRYCPUGUDD-UHFFFAOYSA-N" FALSE FALSE 375 2 4 "33235-92-6" NA NA "Public_CrossChecked" "CCOC(C1NCCCN=1)C1=CC(F)=CC=C1" "?" "InChI=1S/C13H17FN2O/c1-2-17-12(13-15-7-4-8-16-13)10-5-3-6-11(14)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,15,16)" "VPFUOBXRNMBNCX-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "33235-97-1" NA NA "Public_CrossChecked" "CCCOC(C1NCCCN=1)C1C=CC=CC=1" "?" "InChI=1S/C14H20N2O/c1-2-11-17-13(12-7-4-3-5-8-12)14-15-9-6-10-16-14/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,16)" "RJSAKOPQHUEJMG-UHFFFAOYSA-N" FALSE FALSE 625 3 4 "33236-00-9" NA NA "Public_CrossChecked" "CCCCOC(C1NCCCN=1)C1C=CC=CC=1" "?" "InChI=1S/C15H22N2O/c1-2-3-12-18-14(13-8-5-4-6-9-13)15-16-10-7-11-17-15/h4-6,8-9,14H,2-3,7,10-12H2,1H3,(H,16,17)" "GXFOCBPQGIBWNY-UHFFFAOYSA-N" FALSE FALSE 310 2 4 "33236-02-1" NA NA "Public_CrossChecked" "CCOC(C1NCC(C)(C)CN=1)C1C=CC=CC=1" "?" "InChI=1S/C15H22N2O/c1-4-18-13(12-8-6-5-7-9-12)14-16-10-15(2,3)11-17-14/h5-9,13H,4,10-11H2,1-3H3,(H,16,17)" "GAHPHLOWOBWQPO-UHFFFAOYSA-N" FALSE FALSE 875 3 4 "33236-04-3" NA NA "Public_CrossChecked" "CCCCN1CCCN=C1C(OCC)C1C=CC=CC=1" "?" "InChI=1S/C17H26N2O/c1-3-5-13-19-14-9-12-18-17(19)16(20-4-2)15-10-7-6-8-11-15/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3" "ZTUBKTSYJXSXFD-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "33236-05-4" NA NA "Public_CrossChecked" "CC1(CNC(=NC1)C(OCC)C1C=CC(Cl)=CC=1)CC" "?" "InChI=1S/C16H23ClN2O/c1-4-16(3)10-18-15(19-11-16)14(20-5-2)12-6-8-13(17)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,19)" "IEFJIDVVCUPGAG-UHFFFAOYSA-N" FALSE FALSE 110 2 3 "33236-06-5" NA NA "Public_CrossChecked" "CCOC(C1NCC(C)(C)CN=1)C1C=CC=CC=1Cl" "?" "InChI=1S/C15H21ClN2O/c1-4-19-13(11-7-5-6-8-12(11)16)14-17-9-15(2,3)10-18-14/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)" "ZAHVNERNIHOLHD-UHFFFAOYSA-N" FALSE FALSE 310 2 4 "33236-08-7" NA NA "Public_CrossChecked" "CC(C)C1C=CC(=CC=1)C(OCC)C1NCC(C)(C)CN=1" "?" "InChI=1S/C18H28N2O/c1-6-21-16(17-19-11-18(4,5)12-20-17)15-9-7-14(8-10-15)13(2)3/h7-10,13,16H,6,11-12H2,1-5H3,(H,19,20)" "CRMJRZLMMIGBIV-UHFFFAOYSA-N" FALSE FALSE 220 2 3 "33236-09-8" NA NA "Public_CrossChecked" "CCOC(C1NCC(C)(C)CN=1)C1=CC(F)=CC=C1" "?" "InChI=1S/C15H21FN2O/c1-4-19-13(11-6-5-7-12(16)8-11)14-17-9-15(2,3)10-18-14/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)" "NPQLTTSOQVUXSG-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "33236-10-1" NA NA "Public_CrossChecked" "CCOC(C1NCC(C)(C)CN=1)C1C=CC=C2C=CC=CC2=1" "?" "InChI=1S/C19H24N2O/c1-4-22-17(18-20-12-19(2,3)13-21-18)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17H,4,12-13H2,1-3H3,(H,20,21)" "ORLHXLIZFDRCKV-UHFFFAOYSA-N" FALSE FALSE 55 2 3 "33236-11-2" NA NA "Public_CrossChecked" "CCOC(C1=CC=CC=C1)C1NCC(O)CN=1" "?" "InChI=1S/C13H18N2O2/c1-2-17-12(10-6-4-3-5-7-10)13-14-8-11(16)9-15-13/h3-7,11-12,16H,2,8-9H2,1H3,(H,14,15)" "YKAMYNVDXCQWSX-UHFFFAOYSA-N" FALSE FALSE 1750 3 4 "33236-13-4" NA NA "Public_CrossChecked" "CCC(OCC)(C1NCCCN=1)C1C=CC=CC=1" "?" "InChI=1S/C15H22N2O/c1-3-15(18-4-2,13-9-6-5-7-10-13)14-16-11-8-12-17-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,16,17)" "GXALRRQURQOPEN-UHFFFAOYSA-N" FALSE FALSE 750 3 4 "33236-21-4" NA NA "Public_CrossChecked" "CCCOC(C1NCCN=1)C1C=CC=CC=1" "?" "InChI=1S/C13H18N2O/c1-2-10-16-12(13-14-8-9-15-13)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,14,15)" "QNGDOQFAQQYFNF-UHFFFAOYSA-N" FALSE FALSE 350 2 4 "33245-39-5" "DTXSID9032614" "Fluchloralin" "EPA_DSSTox" "CCCN(CCCl)C1C(=CC(=CC=1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O" "?" "InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3" "MNFMIVVPXOGUMX-UHFFFAOYSA-N" FALSE FALSE 1550 3 4 "33267-37-7" NA NA "Public_CrossChecked" "COP(=O)(CC)OC1C=CC(=CC=1)S(C)(=O)=O" "?" "InChI=1S/C10H15O5PS/c1-4-16(11,14-2)15-9-5-7-10(8-6-9)17(3,12)13/h5-8H,4H2,1-3H3" "KULCGIYIYPVRSM-UHFFFAOYSA-N" TRUE FALSE 0.8 1 1 "33286-22-5" "DTXSID8040147" "Diltiazem hydrochloride" "EPA_DSSTox" "CN(C)CCN1C(=O)C(OC(C)=O)C(SC2C=CC=CC1=2)C1C=CC(=CC=1)OC" "Cl" "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3" "HSUGRBWQSSZJOP-UHFFFAOYSA-N" FALSE FALSE 560 3 4 "333-20-0" "DTXSID7029619" "Potassium thiocyanate" "EPA_DSSTox" "N#CS" "[K+]" "InChI=1S/CHNS/c2-1-3/h3H" "ZMZDMBWJUHKJPS-UHFFFAOYSA-N" FALSE FALSE 854 3 4 "333-29-9" "DTXSID8075388" "Phosphoramidothioic acid, 1,3-dithiolan-2-ylidene-, O,O-diethyl ester" "EPA_DSSTox" "CCOP(=S)(N=C1SCCS1)OCC" "?" "InChI=1S/C7H14NO2PS3/c1-3-9-11(12,10-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3" "YWITZONHXPIYDK-UHFFFAOYSA-N" TRUE FALSE 14 1 2 "333-40-4" "DTXSID2042228" "O,O-Diethyl S-(4,6-dimethyl-2-pyrimidyl) dithiophosphate" "EPA_DSSTox" "CC1=CC(C)=NC(=N1)SP(=S)(OCC)OCC" "?" "InChI=1S/C10H17N2O2PS2/c1-5-13-15(16,14-6-2)17-10-11-8(3)7-9(4)12-10/h7H,5-6H2,1-4H3" "XAXZWQJVIDHWCT-UHFFFAOYSA-N" FALSE FALSE 59 2 3 "3332-27-2" "DTXSID2029660" "1-Tetradecanamine, N,N-dimethyl-, N-oxide" "EPA_DSSTox" "CCCCCCCCCCCCCC[N+](C)(C)[O-]" "?" "InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3" "ONHFWHCMZAJCFB-UHFFFAOYSA-N" FALSE NA NA NA NA "33330-89-1" "DTXSID20879538" "2-(3,3-DIME-1-TRIAZINO)BENZAMIDE" "EPA_DSSTox" "CN(C)N=NC1=CC=CC=C1C(=N)O" "?" "InChI=1S/C9H12N4O/c1-13(2)12-11-8-6-4-3-5-7(8)9(10)14/h3-6H,1-2H3,(H2,10,14)" "BPIUKMIZYGZZRF-UHFFFAOYSA-N" FALSE FALSE 56 2 3 "33330-91-5" "DTXSID60879537" "4-(3,3-DIME-1-TRIAZINO)BENZAMIDE" "EPA_DSSTox" "CN(C)N=NC1C=CC(=CC=1)C(N)=O" "?" "InChI=1S/C9H12N4O/c1-13(2)12-11-8-5-3-7(4-6-8)9(10)14/h3-6H,1-2H3,(H2,10,14)" "NRVPCDAKWQWYRU-UHFFFAOYSA-N" FALSE FALSE 54 2 3 "33353-01-4" NA NA "Public_CrossChecked" "CC(=O)C[N+]1(CC(N)=O)C2C=C(Cl)C=CC=2SC1=O" "?" "InChI=1S/C12H11ClN2O3S/c1-7(16)5-15(6-11(14)17)9-4-8(13)2-3-10(9)19-12(15)18/h2-4H,5-6H2,1H3,(H-,14,17)/p+1" "FHHKPDQQBBEQGR-UHFFFAOYSA-O" FALSE TRUE NA 3 5 "33354-22-2" "DTXSID20186971" "2-Benzothiazolinone, 5-chloro-3-(4-methylpiperazin-1-yl)carbonylmethyl-" "EPA_DSSTox" "CN1CCN(CC1)C(=O)CN1C2C=C(Cl)C=CC=2SC1=O" "?" "InChI=1S/C14H16ClN3O2S/c1-16-4-6-17(7-5-16)13(19)9-18-11-8-10(15)2-3-12(11)21-14(18)20/h2-3,8H,4-7,9H2,1H3" "YODVPSXHHYUKSG-UHFFFAOYSA-N" FALSE FALSE 640 3 4 "33368-94-4" NA NA "Public_CrossChecked" "CC1NC(=S)NC1=O" "?" "InChI=1S/C4H6N2OS/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)" "HYDZMARBTYAIMU-UHFFFAOYSA-N" FALSE FALSE 1050 3 4 "3337-71-1" "DTXSID8023890" "Asulam" "EPA_DSSTox" "COC(=O)NS(=O)(=O)C1C=CC(N)=CC=1" "?" "InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)" "VGPYEHKOIGNJKV-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "33399-00-7" "DTXSID1058056" "Bromfenvinphos" "EPA_DSSTox" "CCOP(=O)(OC(=CBr)C1=CC=C(Cl)C=C1Cl)OCC" "?" "InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3" "ORDKAVSHIKNMAN-UHFFFAOYSA-N" TRUE FALSE 21.4 1 2 "334-48-5" "DTXSID9021554" "Decanoic acid" "EPA_DSSTox" "CCCCCCCCCC(O)=O" "?" "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" "GHVNFZFCNZKVNT-UHFFFAOYSA-N" FALSE TRUE 3320 3 5 "334-56-5" "DTXSID5059826" "Decane, 1-fluoro-" "EPA_DSSTox" "CCCCCCCCCCF" "?" "InChI=1S/C10H21F/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3" "LHLRHWJTTUCDQA-UHFFFAOYSA-N" TRUE FALSE 5 1 2 "33400-47-4" NA NA "Public_CrossChecked" "CCOC(=O)NC1C=CC(NC(CC2C=CC=CC=2)C2C=CC=CC=2)=NC=1N" "Cl" "InChI=1S/C22H24N4O2/c1-2-28-22(27)25-18-13-14-20(26-21(18)23)24-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-14,19H,2,15H2,1H3,(H,25,27)(H3,23,24,26)" "IAJUFTCIVJUAIV-UHFFFAOYSA-N" FALSE FALSE 163 2 3 "33401-94-4" "DTXSID4048858" "Pyrantel tartrate" "EPA_DSSTox" "CN1CCCN=C1C=CC1=CC=CS1" "C([C@H](O)[C@H](C(O)=O)O)(O)=O" "InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3" "YSAUAVHXTIETRK-UHFFFAOYSA-N" FALSE FALSE 170 2 3 "33402-03-8" "DTXSID1045580" "Metaraminol bitartrate" "EPA_DSSTox" "CC(N)C(O)C1=CC(O)=CC=C1" "O[C@@H]([C@@H](O)C(O)=O)C(O)=O" "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3" "WXFIGDLSSYIKKV-UHFFFAOYSA-N" FALSE FALSE 240 2 3 "33419-42-0" "DTXSID5023035" "Etoposide" "EPA_DSSTox" "CC1OC2C(CO1)OC(OC1C3COC(=O)C3C(C3C=C4OCOC4=CC=31)C1=CC(OC)=C(O)C(=C1)OC)C(O)C2O" "?" "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3" "VJJPUSNTGOMMGY-UHFFFAOYSA-N" FALSE FALSE 1784 3 4 "33433-85-1" "DTXSID40187081" "Benzeneacetic acid, 3-chloro-4-cyclohexyl-" "EPA_DSSTox" "OC(=O)CC1C=CC(C2CCCCC2)=C(Cl)C=1" "?" "InChI=1S/C14H17ClO2/c15-13-8-10(9-14(16)17)6-7-12(13)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,16,17)" "NOSBFRZPIIBRLZ-UHFFFAOYSA-N" FALSE FALSE 83 2 3 "33439-45-1" "DTXSID60187083" "Fluothiuron [ISO]" "EPA_DSSTox" "CN(C)C(=O)NC1C=C(Cl)C(=CC=1)SC(F)(F)Cl" "?" "InChI=1S/C10H10Cl2F2N2OS/c1-16(2)9(17)15-6-3-4-8(7(11)5-6)18-10(12,13)14/h3-5H,1-2H3,(H,15,17)" "YFEUKKUPOVGUIW-UHFFFAOYSA-N" FALSE FALSE 336 2 4 "3344-11-4" NA NA "Public_CrossChecked" "CSP(=O)(OC)SCC(=O)NC" "?" "InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(8,9-2)11-3/h4H2,1-3H3,(H,6,7)" "IRZFDJFTOCCEPS-UHFFFAOYSA-N" FALSE FALSE 100 2 3 "3344-12-5" "DTXSID9058363" "Isomalathion (metabolite of malathion)" "EPA_DSSTox" "CSP(=O)(OC)SC(CC(=O)OCC)C(=O)OCC" "?" "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(13,14-3)18-4/h8H,5-7H2,1-4H3" "LPQDGVLVYVULMX-UHFFFAOYSA-N" FALSE FALSE 113 2 3 "3344-14-7" NA NA "Public_CrossChecked" "CC1C=C(C=CC=1[N+]([O-])=O)OP(=O)(OC)SC" "?" "InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(13,14-2)17-3/h4-6H,1-3H3" "OVDMPFAESMMFPC-UHFFFAOYSA-N" FALSE FALSE 315 2 4 "33446-90-1" NA NA "Public_CrossChecked" "CC(CCCCCC)P(=O)(C(C)CCCCCC)C(C)CCCCCC" "?" "InChI=1S/C24H51OP/c1-7-10-13-16-19-22(4)26(25,23(5)20-17-14-11-8-2)24(6)21-18-15-12-9-3/h22-24H,7-21H2,1-6H3" "JNSVEJQHLBSWIJ-UHFFFAOYSA-N" FALSE TRUE 7270 4 5 "33453-19-9" "DTXSID80187101" "2(1H)-Quinazolinone, 6-chloro-1-(cyclopropylmethyl)-4-phenyl-" "EPA_DSSTox" "O=C1N=C(C2=CC(Cl)=CC=C2N1CC1CC1)C1C=CC=CC=1" "?" "InChI=1S/C18H15ClN2O/c19-14-8-9-16-15(10-14)17(13-4-2-1-3-5-13)20-18(22)21(16)11-12-6-7-12/h1-5,8-10,12H,6-7,11H2" "IXVBNJRBXHFFPQ-UHFFFAOYSA-N" FALSE TRUE 2001 3 5 "33467-73-1" "DTXSID1047572" "(3Z)-Hex-3-en-1-yl formate" "EPA_DSSTox" "CCC=CCCOC=O" "?" "InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3" "XJHQVZQZUGLZLS-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "33467-74-2" "DTXSID6047579" "(3Z)-Hex-3-en-1-yl propanoate" "EPA_DSSTox" "CCC(=O)OCCC=CCC" "?" "InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3" "LGTLDEUQCOJGFP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3347-22-6" "DTXSID8040270" "Dithianon" "EPA_DSSTox" "N#CC1SC2=C(SC=1C#N)C(=O)C1C=CC=CC=1C2=O" "?" "InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H" "PYZSVQVRHDXQSL-UHFFFAOYSA-N" FALSE FALSE 638 3 4 "33484-49-0" NA NA "Public_CrossChecked" "CCCOC(=O)c1c[n+](C)c2CCCC(C)[n]2c1=O" "COS(=O)(=O)[O-]" "InChI=1S/C14H21N2O3/c1-4-8-19-14(18)11-9-15(3)12-7-5-6-10(2)16(12)13(11)17/h9-10H,4-8H2,1-3H3/q+1" "OFPYTUBWIXITOS-UHFFFAOYSA-N" FALSE FALSE 1807 3 4 "33484-50-3" NA NA "Public_CrossChecked" "CC(C)OC(=O)c1c[n+](C)c2CCCC(C)[n]2c1=O" "COS(=O)(=O)[O-]" "InChI=1S/C14H21N2O3/c1-9(2)19-14(18)11-8-15(4)12-7-5-6-10(3)16(12)13(11)17/h8-10H,5-7H2,1-4H3/q+1" "BVZJNVUSPRRLCL-UHFFFAOYSA-N" FALSE FALSE 1205 3 4 "33484-51-4" NA NA "Public_CrossChecked" "CCCCOC(=O)c1c[n+](C)c2CCCC(C)[n]2c1=O" "COS(=O)(=O)[O-]" "InChI=1S/C15H23N2O3/c1-4-5-9-20-15(19)12-10-16(3)13-8-6-7-11(2)17(13)14(12)18/h10-11H,4-9H2,1-3H3/q+1" "ISMRUNFIJYDZCF-UHFFFAOYSA-N" FALSE FALSE 1367 3 4 "33494-80-3" "DTXSID20635479" "Potassium di-tert-butyl phosphate" "EPA_DSSTox" "CC(C)(C)OP(O)(=O)OC(C)(C)C" "[K+]" "InChI=1S/C8H19O4P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3,(H,9,10)" "YEWZQCDRZRYAEB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "33494-81-4" "DTXSID50330480" "Di-tert-butyl hydrogen phosphate" "EPA_DSSTox" "CC(C)(C)OP(O)(=O)OC(C)(C)C" "?" "InChI=1S/C8H19O4P/c1-7(2,3)11-13(9,10)12-8(4,5)6/h1-6H3,(H,9,10)" "YEWZQCDRZRYAEB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "33499-11-5" NA NA "Public_CrossChecked" "CC1CCCC2N1C(=O)C(=CN2C(=O)CC)C(=O)OCC" "?" "InChI=1S/C15H22N2O4/c1-4-13(18)16-9-11(15(20)21-5-2)14(19)17-10(3)7-6-8-12(16)17/h9-10,12H,4-8H2,1-3H3" "ACCGTCAIJGCXOV-UHFFFAOYSA-N" FALSE TRUE 2973 3 5 "33499-13-7" NA NA "Public_CrossChecked" "CC1CCCC2N1C(=O)C(=CN2C(=O)OCC)C(=O)OCC" "?" "InChI=1S/C15H22N2O5/c1-4-21-14(19)11-9-16(15(20)22-5-2)12-8-6-7-10(3)17(12)13(11)18/h9-10,12H,4-8H2,1-3H3" "GWPXTDUBJRCQNE-UHFFFAOYSA-N" FALSE FALSE 1521 3 4 "33499-14-8" NA NA "Public_CrossChecked" "CN1CC(C(=O)OCC)C(=O)N2C1CCCC2C" "?" "InChI=1S/C13H22N2O3/c1-4-18-13(17)10-8-14(3)11-7-5-6-9(2)15(11)12(10)16/h9-11H,4-8H2,1-3H3" "HGVRNDCUBSOXSG-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "335-76-2" "DTXSID3031860" "PFDA" "EPA_DSSTox" "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" "?" "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)" "PCIUEQPBYFRTEM-UHFFFAOYSA-N" FALSE FALSE 57 2 3 "335104-84-2" "DTXSID5047037" "Tembotrione" "EPA_DSSTox" "CS(=O)(=O)C1C=CC(=C(Cl)C=1COCC(F)(F)F)C(=O)C1C(=O)CCCC1=O" "?" "InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3" "IUQAXCIUEPFPSF-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "335153-21-4" "DTXSID60457713" "2-(2-Formyl-4-nitrophenoxy)hexanoic acid" "EPA_DSSTox" "CCCCC(OC1=CC=C(C=C1C=O)[N+]([O-])=O)C(O)=O" "?" "InChI=1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)" "BQZBIATZHUXDFL-UHFFFAOYSA-N" FALSE FALSE 500 2 4 "33545-23-2" "DTXSID70187231" "Ethanolamine benzoate" "EPA_DSSTox" "NCCOC(=O)C1C=CC=CC=1" "?" "InChI=1S/C9H11NO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7,10H2" "JOTMFOWEVMXFHO-UHFFFAOYSA-N" FALSE TRUE 9274 4 5 "3356-57-8" NA NA "Public_CrossChecked" "COP(=S)(OC1C=CC(=CC=1)SSC1C=CC(=CC=1)OP(=S)(OC)OC)OC" "?" "InChI=1S/C16H20O6P2S4/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-28-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" "NCPYQDKEACAFNC-UHFFFAOYSA-N" TRUE FALSE 12 1 2 "33564-30-6" "DTXSID8048995" "Cefoxitin sodium salt" "EPA_DSSTox" "COC1(NC(=O)CC2=CC=CS2)C2SCC(COC(N)=O)=C(C(O)=O)N2C1=O" "[Na+]" "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)" "WZOZEZRFJCJXNZ-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "33564-31-7" "DTXSID8045646" "Diflorasone diacetate" "EPA_DSSTox" "CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(C)=O)C(=O)COC(C)=O" "?" "InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3" "BOBLHFUVNSFZPJ-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3365-99-9" NA NA "Public_CrossChecked" "ClC1C=CC(=CC=1)N=NC1C=CC(NCCCN2CCCCC2)=C2CCCCC2=1" "?" "InChI=1S/C24H31ClN4/c25-19-9-11-20(12-10-19)27-28-24-14-13-23(21-7-2-3-8-22(21)24)26-15-6-18-29-16-4-1-5-17-29/h9-14,26H,1-8,15-18H2" "CSHZDAXDYRNRJU-UHFFFAOYSA-N" FALSE FALSE 1122 3 4 "3366-61-8" "DTXSID4036853" "N-Acetylbenzidine" "EPA_DSSTox" "CC(=O)NC1C=CC(=CC=1)C1C=CC(N)=CC=1" "?" "InChI=1S/C14H14N2O/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,15H2,1H3,(H,16,17)" "DZQXBXZZSKPMDV-UHFFFAOYSA-N" FALSE FALSE 1630 3 4 "33665-90-6" "DTXSID0048006" "Acesulfame" "EPA_DSSTox" "CC1=CC(=O)NS(=O)(=O)O1" "?" "InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)" "YGCFIWIQZPHFLU-UHFFFAOYSA-N" FALSE TRUE 7430 4 5 "3369-52-6" "DTXSID0052704" "Endosulfan ether" "EPA_DSSTox" "ClC1(Cl)C2(Cl)C3COCC3C1(Cl)C(Cl)=C2Cl" "?" "InChI=1S/C9H6Cl6O/c10-5-6(11)8(13)4-2-16-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2" "CKPWHXBGVRURFU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "33704-61-9" "DTXSID8047399" "Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone" "EPA_DSSTox" "CC1(C)C(C)C(C)(C)C2CCCC(=O)C1=2" "?" "InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3" "MIZGSAALSYARKU-UHFFFAOYSA-N" FALSE TRUE 2901 3 5 "33755-46-3" "DTXSID3022904" "Dexamethasone valerate" "EPA_DSSTox" "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)CCCC)C(=O)CO" "?" "InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3" "SNHRLVCMMWUAJD-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "33765-68-3" "DTXSID8048814" "Oxendolone" "EPA_DSSTox" "CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O" "?" "InChI=1S/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3" "FCKLFGKATYPJPG-UHFFFAOYSA-N" FALSE TRUE 12105 4 5 "33765-80-9" "DTXSID10187432" "17beta-Acetoxy-16beta-ethylestr-4-en-3-one" "EPA_DSSTox" "CC(=O)OC1C(CC2C3CCC4=CC(=O)CCC4C3CCC21C)CC" "?" "InChI=1S/C22H32O3/c1-4-14-12-20-19-7-5-15-11-16(24)6-8-17(15)18(19)9-10-22(20,3)21(14)25-13(2)23/h11,14,17-21H,4-10,12H2,1-3H3" "CFEWNKYXYQEFOP-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3380-34-5" "DTXSID5032498" "Triclosan" "EPA_DSSTox" "OC1C=C(Cl)C=CC=1OC1C=CC(Cl)=CC=1Cl" "?" "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" "XEFQLINVKFYRCS-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "33813-20-6" "DTXSID70187473" "ETEM [BSI]" "EPA_DSSTox" "S=C1SSC2=NCCN21" "?" "InChI=1S/C4H4N2S3/c7-4-6-2-1-5-3(6)8-9-4/h1-2H2" "BFTGQIQVUVTBJU-UHFFFAOYSA-N" FALSE FALSE 380 2 4 "33820-53-0" "DTXSID8024157" "Isopropalin" "EPA_DSSTox" "CC(C)C1=CC(=C(C(=C1)[N+]([O-])=O)N(CCC)CCC)[N+]([O-])=O" "?" "InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3" "NEKOXWSIMFDGMA-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3383-96-8" "DTXSID1032484" "Temephos" "EPA_DSSTox" "COP(=S)(OC1C=CC(=CC=1)SC1C=CC(=CC=1)OP(=S)(OC)OC)OC" "?" "InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" "WWJZWCUNLNYYAU-UHFFFAOYSA-N" FALSE FALSE 444 2 4 "33841-12-2" "DTXSID60187487" "Phosphorothioic acid, O-(4-cyanophenyl) O,O-diethyl ester" "EPA_DSSTox" "CCOP(=S)(OC1C=CC(=CC=1)C#N)OCC" "?" "InChI=1S/C11H14NO3PS/c1-3-13-16(17,14-4-2)15-11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3" "ZTWCAPLAWBCSOW-UHFFFAOYSA-N" TRUE FALSE 10 1 2 "3385-03-3" "DTXSID1045534" "Flunisolide" "EPA_DSSTox" "CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO" "?" "InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3" "XSFJVAJPIHIPKU-UHFFFAOYSA-N" TRUE FALSE NA 1 1 "3385-21-5" "DTXSID10863163" "1,3-Cyclohexanediamine" "EPA_DSSTox" "NC1CC(N)CCC1" "?" "InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2" "GEQHKFFSPGPGLN-UHFFFAOYSA-N" FALSE FALSE 390 2 4 "3385-61-3" NA NA "Public_CrossChecked" "OC1CC2CC1C1CC=CC21" "?" "InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1-2,6-11H,3-5H2" "HIPPBUJQSIICJN-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "33857-23-7" NA NA "Public_CrossChecked" "CC1C=CC(OP(=S)(NC(C)C)OCC)=C(C=1)[N+]([O-])=O" "?" "InChI=1S/C12H19N2O4PS/c1-5-17-19(20,13-9(2)3)18-12-7-6-10(4)8-11(12)14(15)16/h6-9H,5H2,1-4H3,(H,13,20)" "BFFLCMLOXQNHJA-UHFFFAOYSA-N" FALSE FALSE 720 3 4 "3386-18-3" "DTXSID10187492" "Nonaethylene glycol" "EPA_DSSTox" "OCCOCCOCCOCCOCCOCCOCCOCCOCCO" "?" "InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2" "YZUUTMGDONTGTN-UHFFFAOYSA-N" FALSE TRUE 37000 4 5 "339-44-6" "DTXSID1023108" "Glycodiazine" "EPA_DSSTox" "COCCOC1=CN=C(NS(=O)(=O)C2C=CC=CC=2)N=C1" "?" "InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)" "QFWPJPIVLCBXFJ-UHFFFAOYSA-N" FALSE TRUE 3100 3 5 "339-65-1" NA NA "Public_CrossChecked" "FCCOC(Cl)C(Cl)(Cl)Cl" "?" "InChI=1S/C4H5Cl4FO/c5-3(4(6,7)8)10-2-1-9/h3H,1-2H2" "NEQRCZVHVQVNSA-UHFFFAOYSA-N" TRUE FALSE 18 1 2 "3391-83-1" "DTXSID2052023" "1,7-Dioxacycloheptadecan-8-one" "EPA_DSSTox" "O=C1CCCCCCCCCOCCCCCO1" "?" "InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2" "MKEIDVFLAWJKMY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3391-86-4" "DTXSID3035214" "1-Octen-3-ol" "EPA_DSSTox" "CCCCCC(O)C=C" "?" "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3" "VSMOENVRRABVKN-UHFFFAOYSA-N" FALSE FALSE 340 2 4 "3393-59-7" "DTXSID50187552" "Benzimidazole, 4,5,7-trichloro-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2C(N=1)=C(Cl)C=C(Cl)C=2Cl" "?" "InChI=1S/C8H2Cl3F3N2/c9-2-1-3(10)5-6(4(2)11)16-7(15-5)8(12,13)14/h1H,(H,15,16)" "ZVFDYQZOXSAMSR-UHFFFAOYSA-N" TRUE FALSE 6.332 1 2 "3393-60-0" "DTXSID10187553" "Benzimidazole, 4,5,7-tribromo-2-(trifluoromethyl)-" "EPA_DSSTox" "FC(F)(F)C1NC2C(N=1)=C(Br)C=C(Br)C=2Br" "?" "InChI=1S/C8H2Br3F3N2/c9-2-1-3(10)5-6(4(2)11)16-7(15-5)8(12,13)14/h1H,(H,15,16)" "GYDGKROMMMZLQI-UHFFFAOYSA-N" TRUE FALSE 12.769 1 2 "3395-91-3" "DTXSID6063010" "Propanoic acid, 3-bromo-, methyl ester" "EPA_DSSTox" "COC(=O)CCBr" "?" "InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3" "KQEVIFKPZOGBMZ-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "33955-44-1" "DTXSID10471924" "Perylene-3,4-dicarboximide" "EPA_DSSTox" "O=C1NC(=O)C2=CC=C3C4C2=C1C=CC=4C1C=CC=C2C=CC=C3C2=1" "?" "InChI=1S/C22H11NO2/c24-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(25)23-21)20(16)19(14)15/h1-10H,(H,23,24,25)" "LBOJSACZVLWUHN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "33956-49-9" "DTXSID1035288" "Codlelure" "EPA_DSSTox" "CC=CC=CCCCCCCCO" "?" "InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3" "CSWBSLXBXRFNST-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "3397-16-8" NA NA "Public_CrossChecked" "CCCCCCCCCCCCCCCCCC(=O)NC(CCC(O)=O)C(O)=O" "?" "InChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)" "ATFFFUXLAJBBDE-UHFFFAOYSA-N" FALSE TRUE 3000 3 5 "3398-69-4" "DTXSID90187591" "tert-Butylamine, N-ethyl-N-nitroso-" "EPA_DSSTox" "CCN(N=O)C(C)(C)C" "?" "InChI=1S/C6H14N2O/c1-5-8(7-9)6(2,3)4/h5H2,1-4H3" "AEMBWNDIEFEPTH-UHFFFAOYSA-N" FALSE FALSE 1600 3 4 "3401-80-7" "DTXSID9041657" "Benzoic acid, 3,6-dichloro-2-hydroxy-" "EPA_DSSTox" "OC1C(Cl)=CC=C(Cl)C=1C(O)=O" "?" "InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)" "FKIKPQHMWFZFEB-UHFFFAOYSA-N" FALSE FALSE 1560 3 4 "34014-18-1" "DTXSID3024316" "Tebuthiuron" "EPA_DSSTox" "CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C" "?" "InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)" "HBPDKDSFLXWOAE-UHFFFAOYSA-N" FALSE FALSE 640 3 4 "34036-80-1" NA NA "Public_CrossChecked" "CC(CC)=NO[Si](ON=C(C)CC)(ON=C(C)CC)C1C=CC=CC=1" "?" "InChI=1S/C18H29N3O3Si/c1-7-15(4)19-22-25(23-20-16(5)8-2,24-21-17(6)9-3)18-13-11-10-12-14-18/h10-14H,7-9H2,1-6H3" "XKBQRJBETDMEFN-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "34042-85-8" "DTXSID50187653" "Sudoxicam" "EPA_DSSTox" "CN1C(=C(O)C2C=CC=CC=2S1(=O)=O)C(=O)NC1=NC=CS1" "?" "InChI=1S/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)" "SYCHUQUJURZQMO-UHFFFAOYSA-N" FALSE FALSE 136 2 3 "34067-03-3" NA NA "Public_CrossChecked" "CCC(C(=O)N1CCCC1C)(C1C=CC=CC=1)C1C=CC=CC=1" "?" "InChI=1S/C21H25NO/c1-3-21(18-12-6-4-7-13-18,19-14-8-5-9-15-19)20(23)22-16-10-11-17(22)2/h4-9,12-15,17H,3,10-11,16H2,1-2H3" "DWIZRPDYYVIEIV-UHFFFAOYSA-N" FALSE FALSE 326 2 4 "3407-42-9" "DTXSID5044817" "3-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanol" "EPA_DSSTox" "CC1C2CC(CC2C2CC(O)CCC2)C1(C)C" "?" "InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3" "BWVZAZPLUTUBKD-UHFFFAOYSA-N" FALSE TRUE 5001 4 5 "341-69-5" "DTXSID5025815" "Orphenadrine hydrochloride" "EPA_DSSTox" "CC1=CC=CC=C1C(OCCN(C)C)C1C=CC=CC=1" "Cl" "InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3" "QVYRGXJJSLMXQH-UHFFFAOYSA-N" FALSE FALSE 255 2 3 "34131-99-2" "DTXSID70865704" "2-Naphthalenol, decahydro-6-(1-methylethyl)-" "EPA_DSSTox" "CC(C)C1CC2CCC(O)CC2CC1" "?" "InChI=1S/C13H24O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-14H,3-8H2,1-2H3" "JBMLIVNFPGPRCB-UHFFFAOYSA-N" FALSE TRUE 4200 3 5 "34140-59-5" "DTXSID5046017" "Trimebutine maleate" "EPA_DSSTox" "CCC(COC(=O)C1=CC(OC)=C(OC)C(=C1)OC)(C1C=CC=CC=1)N(C)C" "OC(=O)/C=C\C(O)=O" "InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3" "LORDFXWUHHSAQU-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "34148-01-1" "DTXSID2022834" "Clidanac" "EPA_DSSTox" "OC(=O)C1CCC2C=C(C3CCCCC3)C(Cl)=CC=21" "?" "InChI=1S/C16H19ClO2/c17-15-9-13-11(6-7-12(13)16(18)19)8-14(15)10-4-2-1-3-5-10/h8-10,12H,1-7H2,(H,18,19)" "OIRAEJWYWSAQNG-UHFFFAOYSA-N" TRUE FALSE 41 1 2 "3416-26-0" "DTXSID6045377" "Lidoflazine" "EPA_DSSTox" "CC1C=CC=C(C)C=1NC(=O)CN1CCN(CCCC(C2C=CC(F)=CC=2)C2C=CC(F)=CC=2)CC1" "?" "InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)" "ZBIAKUMOEKILTF-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "34161-23-4" "DTXSID6047446" "Fipexide hydrochloride" "EPA_DSSTox" "O=C(COC1C=CC(Cl)=CC=1)N1CCN(CC2=CC3OCOC=3C=C2)CC1" "Cl" "InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2" "BFUJHVVEMMWLHC-UHFFFAOYSA-N" FALSE TRUE 4482 3 5 "34184-82-2" "DTXSID80187782" "17-Hydroxypregna-4,9(11)-diene-3,20-dione" "EPA_DSSTox" "CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC12C" "?" "InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h7,12,16,18,24H,4-6,8-11H2,1-3H3" "ARJWMUSCDIJFLB-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "34202-69-2" "DTXSID50187794" "2-Propanone, hexafluoro-, trihydrate" "EPA_DSSTox" "O=C(C(F)(F)F)C(F)(F)F" "O.O.O" "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" "VBZWSGALLODQNC-UHFFFAOYSA-N" FALSE FALSE 190 2 3 "34205-21-5" "DTXSID6058059" "Dimefuron" "EPA_DSSTox" "CN(C)/C(/O)=N/C1C=C(Cl)C(=CC=1)N1N=C(OC1=O)C(C)(C)C" "?" "InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)" "DHWRNDJOGMTCPB-UHFFFAOYSA-N" FALSE FALSE 1000 3 4 "34206-40-1" "DTXSID2067822" "2-Butanone, O,O',O'',O'''-silanetetrayltetraoxime" "EPA_DSSTox" "CC(CC)=NO[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC" "?" "InChI=1S/C16H32N4O4Si/c1-9-13(5)17-21-25(22-18-14(6)10-2,23-19-15(7)11-3)24-20-16(8)12-4/h9-12H2,1-8H3" "INETXKGLHYNTHK-UHFFFAOYSA-N" FALSE TRUE 2453 3 5 "3423-28-7" NA NA "Public_CrossChecked" "CC(C)N1C2CC(=O)CC1CC2" "?" "InChI=1S/C10H17NO/c1-7(2)11-8-3-4-9(11)6-10(12)5-8/h7-9H,3-6H2,1-2H3" "AKETXTOLBLTPTP-UHFFFAOYSA-N" FALSE FALSE NA 2 3 "3424-05-3" "DTXSID70187812" "Cyclopentene, 4-(dichloromethylene)-1,2,3,3,5,5-hexachloro-" "EPA_DSSTox" "ClC(Cl)=C1C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl" "?" "InChI=1S/C6Cl8/c7-2-3(8)6(13,14)1(4(9)10)5(2,11)12" "HSNOZNMQZFGXDR-UHFFFAOYSA-N" FALSE TRUE 3700 3 5 "3424-82-6" "DTXSID4022313" "o,p'-DDE" "EPA_DSSTox" "ClC(Cl)=C(C1=CC=CC=C1Cl)C1C=CC(Cl)=CC=1" "?" "InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H" "ZDYJWDIWLRZXDB-UHFFFAOYSA-N" FALSE FALSE 880 3 4 "3425-46-5" "DTXSID0063020" "Selenocyanic acid, potassium salt" "EPA_DSSTox" "N#C[Se-]" "[K+]" "InChI=1S/CHNSe/c2-1-3/h3H/p-1" "CRDYSYOERSZTHZ-UHFFFAOYSA-M" TRUE FALSE 10 1 2 "3426-43-5" "DTXSID90889467" "C.I. Fluorescent Brightener 213" "EPA_DSSTox" "COC1=NC(NC2=CC(=C(C=CC3C=CC(=CC=3S(O)(=O)=O)NC3=NC(NC4C=CC=CC=4)=NC(=N3)OC)C=C2)S(O)(=O)=O)=NC(NC2C=CC=CC=2)=N1" "[Na+].[Na+]" "InChI=1S/C34H30N10O8S2/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44)" "ONAMMOQWYFWXJY-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "3426-62-8" "DTXSID3074999" "2,3,6-Trichlorobenzoic acid dimethylamine salt" "EPA_DSSTox" "OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl" "[NH2+](C)C" "InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)" "XZIDTOHMJBOSOX-UHFFFAOYSA-N" FALSE FALSE 1644 3 4 "3426-89-9" "DTXSID5063021" "Phosphorodichloridous acid, phenyl ester" "EPA_DSSTox" "ClP(Cl)OC1C=CC=CC=1" "?" "InChI=1S/C6H5Cl2OP/c7-10(8)9-6-4-2-1-3-5-6/h1-5H" "LXHWDUISRBUGRA-UHFFFAOYSA-N" FALSE FALSE 681 3 4 "34264-24-9" "DTXSID5058060" "Promacyl" "EPA_DSSTox" "CC1C=C(C=C(C=1)C(C)C)OC(=O)N(C)C(=O)CCC" "?" "InChI=1S/C16H23NO3/c1-6-7-15(18)17(5)16(19)20-14-9-12(4)8-13(10-14)11(2)3/h8-11H,6-7H2,1-5H3" "DXEMHWAAAJAXBG-UHFFFAOYSA-N" FALSE FALSE 1220 3 4 "34268-69-4" "DTXSID30187833" "Enzacryl polyacetal" "EPA_DSSTox" "COC(CNC(=O)C=C)OC" "?" "InChI=1S/C7H13NO3/c1-4-6(9)8-5-7(10-2)11-3/h4,7H,1,5H2,2-3H3,(H,8,9)" "CMMYGCUEJWTBCG-UHFFFAOYSA-N" FALSE FALSE 1199 3 4 "34314-31-3" NA NA "Public_CrossChecked" "CCC(O)OCC1=C(Cl)C(Cl)=CC=C1Cl" "?" "InChI=1S/C10H11Cl3O2/c1-2-9(14)15-5-6-7(11)3-4-8(12)10(6)13/h3-4,9,14H,2,5H2,1H3" "ZRRCPKLWTBJUHI-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "34320-82-6" "DTXSID1067831" "3H-Pyrazol-3-one, 2,4-dihydro-5-[(4-nitrophenyl)amino]-2-(2,4,6-trichlorophenyl)-" "EPA_DSSTox" "[O-][N+](=O)C1C=CC(=CC=1)NC1CC(=O)N(N=1)C1C(Cl)=CC(Cl)=CC=1Cl" "?" "InChI=1S/C15H9Cl3N4O3/c16-8-5-11(17)15(12(18)6-8)21-14(23)7-13(20-21)19-9-1-3-10(4-2-9)22(24)25/h1-6H,7H2,(H,19,20)" "NTDRZJLMIOFNLK-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "34335-10-9" "DTXSID90885580" "Phosphonic acid, P-phenyl-, zinc salt (1:1)" "EPA_DSSTox" "OP(O)(=O)C1C=CC=CC=1" "[Zn+2]" "InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" "QLZHNIAADXEJJP-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "34341-24-7" "DTXSID30187914" "Hydantoin, 3-(2-(diethylamino)ethyl)-5,5-diphenyl-" "EPA_DSSTox" "CCN(CCN1C(=O)NC(C2C=CC=CC=2)(C2C=CC=CC=2)C1=O)CC" "?" "InChI=1S/C21H25N3O2/c1-3-23(4-2)15-16-24-19(25)21(22-20(24)26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H,22,26)" "CCHIICCEKRYUNR-UHFFFAOYSA-N" FALSE FALSE 1300 3 4 "3437-84-1" "DTXSID0063024" "Peroxide, bis(2-methyl-1-oxopropyl)" "EPA_DSSTox" "CC(C)C(=O)OOC(=O)C(C)C" "?" "InChI=1S/C8H14O4/c1-5(2)7(9)11-12-8(10)6(3)4/h5-6H,1-4H3" "RPBWMJBZQXCSFW-UHFFFAOYSA-N" FALSE TRUE NA 3 5 "34375-78-5" "DTXSID40187945" "4,5-Dihydro-1,3-dimethyl-1,H-pyrazolo-(3,4-b)(1,4)-benzoxazepine" "EPA_DSSTox" "CC1=NN(C)C2OC3C=CC=CC=3CNC1=2" "Cl" "InChI=1S/C12H13N3O/c1-8-11-12(15(2)14-8)16-10-6-4-3-5-9(10)7-13-11/h3-6,13H,7H2,1-2H3" "DBDCZVJYMNTHLP-UHFFFAOYSA-N" FALSE FALSE 1360 3 4 "34381-68-5" "DTXSID5045461" "Acebutolol hydrochloride" "EPA_DSSTox" "CC(=O)C1C=C(C=CC=1OCC(O)CNC(C)C)NC(=O)CCC" "Cl" "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)" "GOEMGAFJFRBGGG-UHFFFAOYSA-N" FALSE TRUE 3200 3 5 "34388-29-9" NA NA "Public_CrossChecked" "CC(C)=CC1C(C(=O)OCC2=CC=C(COC)C=C2)C1(C)C" "?" "InChI=1S/C19H26O3/c1-13(2)10-16-17(19(16,3)4)18(20)22-12-15-8-6-14(7-9-15)11-21-5/h6-10,16-17H,11-12H2,1-5H3" "GQNBIMLHUAWKHJ-UHFFFAOYSA-N" FALSE FALSE 900 3 4 "34391-94-1" NA NA "Public_CrossChecked" "COC1=NC(NC2=CC(=C(C=CC3C=CC(=CC=3S(O)(=O)=O)NC3N=C(N=C(N=3)N(CCO)CCO)OC)C=C2)S(O)(=O)=O)=NC(=N1)N(CCO)CCO" "?" "InChI=1S/C30H38N10O12S2/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38)" "NXVLPCPHELYQAF-UHFFFAOYSA-N" FALSE TRUE NA 4 5 "34396-03-7" "DTXSID9042380" "Silane, trimethoxy(2,4,4-trimethylpentyl)-" "EPA_DSSTox" "CC(CC(C)(C)C)C[Si](OC)(OC)OC" "?" "InChI=1S/C11H26O3Si/c1-10(8-11(2,3)4)9-15(12-5,13-6)14-7/h10H,8-9H2,1-7