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TOXCAST PHASE I: US EPA ToxCast list - phase I The US EPA's ToxCast program aims to address concerns over animal use and the thousands of environmental chemicals lacking toxicity data by screening and prioritizing chemicals for potential human toxicity using in vitro assays and in silico approaches. During Phase I, 309 environmental chemicals (mostly pesticides were screened) using 500 in vitro assays 1 (320 chemicals) download TOXCAST PHASE I excel file 
CASEINECSJRC CODEChemical NameSMILES
103361-09-7600-425-7-1h-Isoindole-1,3(2h)-Dione, 2-[7-Fluoro-3,4-Dihydro-3-Oxo-4-(2-Propyn-1-Yl)-2h-1,4-Benzoxazin-6-Yl]-4,5,6,7-Tetrahydro-Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O
10453-86-8233-940-7-Cyclopropanecarboxylic Acid, 2,2-Dimethyl-3-(2-Methyl-1-Propen-1-Yl)-, [5-(Phenylmethyl)-3-Furanyl]Methyl EsterCC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C
111812-58-9601-123-8-Benzoic Acid, 4-[[[[(1,3-Dimethyl-5-Phenoxy-1h-Pyrazol-4-Yl)Methylene]Amino]Oxy]Methyl]-, 1,1-Dimethylethyl EsterCc1nn(C)c(Oc2ccccc2)c1C=NOCc3ccc(cc3)C(=O)OC(C)(C)C
1134-23-2214-482-7JRC-000537CycloateC1(N(C(SCC)=O)CC)CCCCC1
114369-43-6601-308-3-1h-1,2,4-Triazole-1-Propanenitrile, ¿-[2-(4-Chlorophenyl)Ethyl]-¿-Phenyl-Clc1ccc(CCC(Cn2cncn2)(C#N)c3ccccc3)cc1
116-06-3204-123-2-AldicarbCNC(=O)O\N=C\C(C)(C)SC
116714-46-6601-443-8-NovaluronFC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
117-81-7204-211-0JRC-000177Dioctyl PhthalateCCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
1194-65-6214-787-5JRC-000521Benzonitrile, 2,6-Dichloro-Clc1cccc(Cl)c1C#N
123-33-1204-619-9-3,6-Pyridazinedione, 1,2-Dihydro-O=C1NNC(=O)C=C1
123312-89-0602-927-1-1,2,4-Triazin-3(2h)-One, 4,5-Dihydro-6-Methyl-4-[(E)-(3-Pyridinylmethylene)Amino]-CC1=NNC(=O)N(C1)\N=C\c2cccnc2
128639-02-1603-291-8-Carfentrazone-EthylCCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl
131-11-3205-011-6-1,2-Benzenedicarboxylic Acid, 1,2-Dimethyl EsterCOC(=O)c1ccccc1C(=O)OC
138261-41-3604-069-3-2-Imidazolidinimine, 1-[(6-Chloro-3-Pyridinyl)Methyl]-N-Nitro-, (2e)-c1nc(Cl)ccc1CN1\C(=N\[N+]([O-])=O)NCC1
144550-36-7604-422-1-Benzoic Acid, 4-Iodo-2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Amino]Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)c1(c(S(=O)(=O)NC([NH-]c2nc(nc(n2)C)OC)=O)cc(I)cc1)C(=O)OC.[Na+]
149877-41-8604-709-1-BifenazateCOc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2
153719-23-4604-921-4-4h-1,3,5-Oxadiazin-4-Imine, 3-[(2-Chloro-5-Thiazolyl)Methyl]Tetrahydro-5-Methyl-N-Nitro-CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
100784-20-1600-130-3-1h-Pyrazole-4-Carboxylic Acid, 3-Chloro-5-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-1-Methyl-, Methyl EsterCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
101200-48-0600-172-2-Benzoic Acid, 2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Methylamino]Carbonyl]Amino]Sulfonyl]-, Methyl EsterCOC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
105512-06-9600-662-6-Clodinafop-PropargylC[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C
112281-77-3--1h-1,2,4-Triazole, 1-[2-(2,4-Dichlorophenyl)-3-(1,1,2,2-Tetrafluoroethoxy)Propyl]-FC(F)C(F)(F)OC[C@@H](Cn1cncn1)c2ccc(Cl)cc2Cl
117337-19-6601-473-1-Acetic Acid, 2-[[2-Chloro-4-Fluoro-5-[(Tetrahydro-3-Oxo-1h,3h-[1,3,4]Thiadiazolo[3,4-A]Pyridazin-1-Ylidene)Amino]Phenyl]Thio]-, Methyl EsterCOC(=O)CSc1cc(N=C2SC(=O)N3CCCCN23)c(F)cc1Cl
119446-68-3601-613-1-1h-1,2,4-Triazole, 1-[[2-[2-Chloro-4-(4-Chlorophenoxy)Phenyl]-4-Methyl-1,3-Dioxolan-2-Yl]Methyl]-CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
120116-88-3601-671-8-CyazofamidCN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N
131807-57-3603-520-1-2,4-Oxazolidinedione, 5-Methyl-5-(4-Phenoxyphenyl)-3-(Phenylamino)-CC1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3
13194-48-4236-152-1-Phosphorodithioic Acid, O-Ethyl S,S-Dipropyl EsterCCCSP(=O)(OCC)SCCC
161050-58-4605-245-2JRC-000321MethoxyfenozideCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
101-10-0202-915-2-Propanoic Acid, 2-(3-Chlorophenoxy)-CC(Oc1cccc(Cl)c1)C(=O)O
119168-77-3601-585-0-1h-Pyrazole-5-Carboxamide, 4-Chloro-N-[[4-(1,1-Dimethylethyl)Phenyl]Methyl]-3-Ethyl-1-Methyl-CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl
121-75-5204-497-7JRC-000012MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
121552-61-2601-785-8-CyprodinilCc1cc(nc(Nc2ccccc2)n1)C3CC3
122836-35-5602-896-4-Methanesulfonamide, N-[2,4-Dichloro-5-[4-(Difluoromethyl)-4,5-Dihydro-3-Methyl-5-Oxo-1h-1,2,4-Triazol-1-Yl]Phenyl]-CC1=NN(C(=O)N1C(F)F)c2cc(NS(=O)(=O)C)c(Cl)cc2Cl
126535-15-7603-146-9-Benzoic Acid, 2-[[[[[4-(Dimethylamino)-6-(2,2,2-Trifluoroethoxy)-1,3,5-Triazin-2-Yl]Amino]Carbonyl]Amino]Sulfonyl]-3-Methyl-, Methyl EsterCOC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc2nc(OCC(F)(F)F)nc(n2)N(C)C
131-70-4205-036-2-1,2-Benzenedicarboxylic Acid, 1-Butyl EsterCCCCOC(=O)c1ccccc1C(=O)O
141-66-2205-494-3-DicrotophosCOP(=O)(OC)O\C(=C\C(=O)N(C)C)\C
149979-41-9604-715-4-2-Cyclohexen-1-One, 2-[1-[[[(2e)-3-Chloro-2-Propen-1-Yl]Oxy]Imino]Propyl]-3-Hydroxy-5-(Tetrahydro-2h-Pyran-4-Yl)-CCC(=NOC\C=C\Cl)C1=C(O)CC(CC1=O)C2CCOCC2
1582-09-8216-428-8-Benzenamine, 2,6-Dinitro-N,N-Dipropyl-4-(Trifluoromethyl)-CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
1634-78-2--Butanedioic Acid, 2-[(Dimethoxyphosphinyl)Thio]-, 1,4-Diethyl EsterCCOC(=O)C[C@H](SP(=O)(OC)OC)C(=O)OCC
10043-35-3233-139-2JRC-000238Boric AcidOB(O)O
10265-92-6233-606-0-Phosphoramidothioic Acid, O,S-Dimethyl EsterCOP(=O)(N)SC
115-32-2204-082-0JRC-000190DicofolOC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
122-34-9204-535-2JRC-000296SimazineCCNc1nc(Cl)nc(NCC)n1
122-99-6204-589-7JRC-000145Ethanol, 2-Phenoxy-OCCOc1ccccc1
15299-99-7239-333-3-Propanamide, N,N-Diethyl-2-(1-Naphthalenyloxy)-CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
156052-68-5605-037-1JRC-000306ZoxamideCCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
15972-60-8240-110-8JRC-000260AlachlorCCc1cccc(CC)c1N(COC)C(=O)CCl
104098-48-8600-521-9-3-Pyridinecarboxylic Acid, 2-[4,5-Dihydro-4-Methyl-4-(1-Methylethyl)-5-Oxo-1h-Imidazol-2-Yl]-5-Methyl-CC(C)C1(C)N=C(NC1=O)c2ncc(C)cc2C(=O)O
104206-82-8600-533-4-1,3-Cyclohexanedione, 2-[4-(Methylsulfonyl)-2-Nitrobenzoyl]-CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]
113-48-4204-029-1-4,7-Methano-1h-Isoindole-1,3(2h)-Dione, 2-(2-Ethylhexyl)-3a,4,7,7a-Tetrahydro-CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
113136-77-9601-236-2-CyclanilideOC(=O)C1(CC1)C(=O)Nc2ccc(Cl)cc2Cl
114-26-1204-043-8JRC-000677Phenol, 2-(1-Methylethoxy)-, 1-(N-Methylcarbamate)CNC(=O)Oc1ccccc1OC(C)C
114311-32-9601-305-7-3-Pyridinecarboxylic Acid, 2-[4,5-Dihydro-4-Methyl-4-(1-Methylethyl)-5-Oxo-1h-Imidazol-2-Yl]-5-(Methoxymethyl)-COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O
115-29-7204-079-4JRC-000244EndosulphanClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl |c:1|
118134-30-8601-505-4-1,4-Dioxaspiro[4.5]Decane-2-Methanamine, 8-(1,1-Dimethylethyl)-N-Ethyl-N-Propyl-CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
120-32-1204-385-8-Phenol, 4-Chloro-2-(Phenylmethyl)-Oc1ccc(Cl)cc1Cc2ccccc2
120-36-5204-390-5JRC-000368DichloropropC[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O
123343-16-8602-931-3-Benzoic Acid, 2-Chloro-6-[(4,6-Dimethoxy-2-Pyrimidinyl)Thio]-, Sodium Salt (1:1)c1(nc(OC)cc(n1)OC)Sc1c(C(=O)[O-])c(Cl)ccc1.[Na+]
131341-86-1603-476-3JRC-000263FludioxonilFC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N
133-07-3205-088-6JRC-0006701h-Isoindole-1,3(2h)-Dione, 2-[(Trichloromethyl)Thio]-ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O
134-62-3205-149-7JRC-000353N,N-Diethyl-3-methylbenzamideCCN(CC)C(=O)c1cccc(C)c1
134605-64-4603-837-5-ButafenacilCN1C(=O)N(C(=O)C=C1C(F)(F)F)c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C
135158-54-2603-901-2-Acibenzolar-S-MethylCSC(=O)c1cccc2nnsc12
137-26-8205-286-2JRC-000653ThiramCN(C)C(=S)SSC(=S)N(C)C
139-40-2205-359-9-1,3,5-Triazine-2,4-Diamine, 6-Chloro-N2,N4-Bis(1-Methylethyl)-CC(C)Nc1nc(Cl)nc(NC(C)C)n1
1007-28-9-JRC-000350Atrazine-DesisopropylCCNc1nc(N)nc(Cl)n1
101-05-3202-910-5-AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
111988-49-9601-147-9-Cyanamide, N-[3-[(6-Chloro-3-Pyridinyl)Methyl]-2-Thiazolidinylidene]-, [N(Z)]-Clc1ccc(CN2CCS/C/2=N\C#N)cn1
119515-38-7--1-Piperidinecarboxylic Acid, 2-(2-Hydroxyethyl)-, 1-Methylpropyl EsterCC[C@@H](C)OC(=O)N1CCCC[C@@H]1CCO
120068-37-3601-663-4-1h-Pyrazole-3-Carbonitrile, 5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-4-[(Trifluoromethyl)Sulfinyl]-Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
122931-48-0602-908-8-2-Pyridinesulfonamide, N-[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]-3-(Ethylsulfonyl)-CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
127277-53-6603-193-5-Cyclohexanecarboxylic Acid, 3,5-Dioxo-4-(1-Oxopropyl)-, Ion(1-), Calcium, Calcium Salt (2:1:1)[C-]1(C(=O)CC(CC1=O)C(=O)O)C(=O)CC.[Ca+2].[C-]1(C(CC(CC1=O)C(=O)O)=O)C(=O)CC
133-06-2205-087-0JRC-000669CaptanClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
135410-20-7603-921-1-AcetamipridCN(Cc1ccc(Cl)nc1)\C(=N\C#N)\C
141112-29-0604-222-4-Methanone, (5-Cyclopropyl-4-Isoxazolyl)[2-(Methylsulfonyl)-4-(Trifluoromethyl)Phenyl]-CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
142459-58-3604-290-5-Acetamide, N-(4-Fluorophenyl)-N-(1-Methylethyl)-2-[[5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Yl]Oxy]-CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2
153233-91-1604-891-2-Oxazole, 2-(2,6-Difluorophenyl)-4-[4-(1,1-Dimethylethyl)-2-Ethoxyphenyl]-4,5-Dihydro-CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C
155569-91-8605-015-1-Avermectin B1, 4"-Deoxy-4"-(Methylamino)-, (4"R)-, Benzoate (1:1)CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.CN[C@H]8[C@H](C)O[C@H](C[C@@H]8OC)O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]%10[C@@H](C)\C=C\C=C\%11/CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C\%10/C)O[C@@]%14(C%13)O[C@H](C(C)C)[C@@H](C)C=C%14)[C@]%11%12O)C
1610-18-0216-548-0-1,3,5-Triazine-2,4-Diamine, 6-Methoxy-N2,N4-Bis(1-Methylethyl)-COc1nc(NC(C)C)nc(NC(C)C)n1
161326-34-7605-252-0-4h-Imidazol-4-One, 3,5-Dihydro-5-Methyl-2-(Methylthio)-5-Phenyl-3-(Phenylamino)-, (5s)-CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3
109-86-4203-713-7-Ethanol, 2-Methoxy-COCCO
110488-70-5600-969-5-2-Propen-1-One, 3-(4-Chlorophenyl)-3-(3,4-Dimethoxyphenyl)-1-(4-Morpholinyl)-COc1ccc(cc1OC)C(=CC(=O)N2CCOCC2)c3ccc(Cl)cc3
112410-23-8601-185-6-Benzoic Acid, 3,5-Dimethyl-, 1-(1,1-Dimethylethyl)-2-(4-Ethylbenzoyl)HydrazideCCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C
117718-60-2601-493-0-3-Pyridinecarboxylic Acid, 2-(Difluoromethyl)-5-(4,5-Dihydro-2-Thiazolyl)-4-(2-Methylpropyl)-6-(Trifluoromethyl)-, Methyl EsterCOC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F
124495-18-7602-997-3-Quinoline, 5,7-Dichloro-4-(4-Fluorophenoxy)-Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1
131860-33-8603-524-3-AzoxystrobinCO\C=C(\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
136-45-8205-245-9-2,5-Pyridinedicarboxylic Acid, 2,5-Dipropyl EsterCCCOC(=O)c1ccc(nc1)C(=O)OCCC
145701-21-9604-487-6-DiclosulamCCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3Cl
148-79-8205-725-8JRC-000298Thiabendazolec1ccc2[nH]c(nc2c1)c3cscn3
148477-71-8604-636-5-Butanoic Acid, 2,2-Dimethyl-, 3-(2,4-Dichlorophenyl)-2-Oxo-1-Oxaspiro[4.5]Dec-3-En-4-Yl EsterCCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3ccc(Cl)cc3Cl
1596-84-5216-485-9-DaminozideCN(C)NC(=O)CCC(=O)O
101-21-3202-925-7-ChlorprophamCC(C)OC(=O)Nc1cccc(Cl)c1
122-14-5204-524-2JRC-000713Phosphorothioic Acid, O,O-Dimethyl O-(3-Methyl-4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]
122-39-4204-539-4-Benzenamine, N-Phenyl-N(c1ccccc1)c2ccccc2
122008-85-9601-817-0-Cyhalofop-ButylCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1
12427-38-2235-654-8-Maneb[Mn++].[S-]C(=S)NCCNC([S-])=S
126833-17-8603-167-3-Cyclohexanecarboxamide, N-(2,3-Dichloro-4-Hydroxyphenyl)-1-Methyl-CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl
129630-19-9603-347-1-Acetic Acid, 2-[2-Chloro-5-[4-Chloro-5-(Difluoromethoxy)-1-Methyl-1h-Pyrazol-3-Yl]-4-Fluorophenoxy]-, Ethyl EsterCCOC(=O)COc1cc(c(F)cc1Cl)c2nn(C)c(OC(F)F)c2Cl
131983-72-7603-543-7JRC-000304TriticonazoleCC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3
141517-21-7604-237-6-Benzeneacetic Acid, α-(Methoxyimino)-2-[[[(E)-[1-[3-(Trifluoromethyl)Phenyl]Ethylidene]Amino]Oxy]Methyl]-, Methyl Ester, (945e)-CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\c2cccc(c2)C(F)(F)F
144651-06-9604-430-5-Benzoic Acid, 2-[[[[(4,6-Dimethyl-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-, 3-Oxetanyl EsterCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)n1

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