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TOXCAST PHASE II: US EPA ToxCast list - phase II 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 II, 700 additional chemicals are being screened, including drugs, green chemicals, and chemicals in consumer products. 1 (534 chemicals) download  excel file 
CASEINECSChemical NameSMILES
2921-88-2 220-864-4Phosphorothioic Acid, O,O-Diethyl O-(3,5,6-Trichloro-2-Pyridinyl) EsterCCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
29385-43-1 249-596-6Methyl-1h-BenzotriazoleCn1nnc2ccccc12
298-00-0 206-050-1Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
298-04-4 206-054-3DisulfotonCCOP(=S)(OCC)SCCSCC
298-46-4 206-062-7CarbazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
300-62-9 206-096-2AmphetamineCC(N)CC1=CC=CC=C1
301-04-2 206-104-4Lead Di(Acetate)[Pb].CC([O])=O.CC([O])=O |^1:3,7|
302-01-2 206-114-9HydrazineNN
302-17-0 206-117-5Chloral Hydrate OC(O)C(Cl)(Cl)Cl
302-79-4 206-129-0TretinoinC\C(=C/C=C/C(=C/C(=O)O)/C)\C=C\C1=C(C)CCCC1(C)C
303-47-9 206-143-7Ochratoxin A (7ci)C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
313-67-7 206-238-38-Methoxy-3,4-Methylenedioxy-10-Nitrophenanthrene-1-Carboxylic AcidCOc1cccc2c1cc([N]([O])=O)c3c(cc4OCOc4c23)C(O)=O |^1:10,11|
31508-00-6 2,3',4,4',5-PentachlorobiphenylClc1ccc(cc1Cl)-c2cc(Cl)c(Cl)cc2Cl
318-98-9 206-268-7(±)-Propranolol Hydrochloridec12c(OC[C@@H](CNC(C)C)O)cccc1cccc2.Cl
319-84-6 206-270-8(1alpha,2alpha,3beta,4alpha,5beta,6beta)-1,2,3,4,5,6-HexachlorocyclohexaneCl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl
320-67-2 206-280-2AzacytidineNC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
329-89-5 206-349-76-AminonicotinamideNC(=O)c1ccc(N)nc1
3296-90-0 221-967-72,2-Bis(Bromomethyl)Propane-1,3-DiolOCC(CO)(CBr)CBr
330-54-1 206-354-4DiuronCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
330-55-2 206-356-5LinuronCON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
333-41-5 206-373-8DiazinonCCO[P](=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
335-67-1 206-397-9Perfluorooctanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3380-34-5 222-182-2IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
341-69-5 206-435-4Orphenadrine Hydrochloridec1([C@@H](c2ccccc2)OCCN(C)C)c(cccc1)C.Cl
3546-10-9 PhenesterinCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)OC(=O)Cc5ccc(cc5)N(CCCl)CCCl
3562-84-3 222-630-7BenzbromaroneCCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
3737-09-5 223-110-2Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
52315-07-8 257-842-9CypermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
525-66-6 208-378-0PropranololCC(C)NC[C@@H](O)COc1cccc2ccccc12
52918-63-5 258-256-6Alpha-Cyano-3-Phenoxybenzyl [1r-[1alpha(S*),3alpha]]-3-(2,2-Dibromovinyl)-2,2-DimethylcyclopropanecarboxylateCC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2
53-43-0 200-175-5PrasteroneC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
53-70-3 200-181-8Dibenz[A,H]Anthracenec1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23
53-86-1 200-186-5IndometacinCOc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
53-96-3 200-188-6Acetamide, N-9h-Fluoren-2-Yl-CC(=O)Nc1ccc2c(Cc3ccccc23)c1
533-45-9 208-565-7ClomethiazoleCC1=C(CCCl)SC=N1
54-11-5 200-193-3NicotineCN1CCC[C@H]1C1=CN=CC=C1
54-62-6 200-209-9AminopterinNc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
54-85-3 200-214-6IsoniazidNNC(=O)c1ccncc1
55-18-5 200-226-1DiethylnitrosoamineCCN(CC)N=O
55-98-1 200-250-2BusulfanC[S](=O)(=O)OCCCCO[S](C)(=O)=O
552-30-7 209-008-0Benzene-1,2,4-Tricarboxylic Acid 1,2-AnhydrideOC(=O)c1ccc2C(=O)OC(=O)c2c1
56-35-9 200-268-0Bis(Tributyltin) OxideCCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
56-53-1 200-278-5DiethylstilbestrolCC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
56-55-3 200-280-6Benz[A]Anthracenec1ccc2cc3c(ccc4ccccc34)cc2c1
56-75-7 200-287-4Chloramphenicolc1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
56-81-5 200-289-5GlycerolOCC(O)CO
569-64-2 209-322-8[4-[Alpha-[4-(Dimethylamino)Phenyl]Benzylidene]Cyclohexa-2,5-Dien-1-Ylidene]Dimethylammonium ChlorideCl.CN(C)c1ccc(cc1)C(\c2ccccc2)=C3\C=C/C(C=C3)=[N](/C)C |c:19,^1:23|
57-13-6 200-315-5UreaO=C(N)N
57-22-7 200-318-1VincristineCC[C@]1(O)C[C@H]2C[N@@](C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@@H]7[C@]68CC[N@]9CC=C[C@@](CC)([C@@H]89)[C@@H](OC(C)=O)[C@]7(O)C(=O)OC
57-24-9 200-319-7Strychnine[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC=CC=C7[C@@]1(CC[N@]2C4)[C@]6([H])[C@@]35[H]
57-33-0 200-323-9Pentobarbital SodiumC1([C@@](C(N=C(N1)[O-])=O)([C@@H](CCC)C)CC)=O.[Na+]
57-41-0 200-328-6PhenytoinO=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
577-11-7 209-406-4Docusate Sodium[Na].CCCC[C@@H](CC)COC(=O)C[C@H](C(=O)OC[C@H](CC)CCCC)S([O])(=O)=O |^1:26|
584-79-2 209-542-4D-Cis,Trans-AllethrinCC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C
584-84-9 209-544-54-Methyl-M-Phenylene DiisocyanateCc1ccc(cc1N=C=O)N=C=O
59-89-2 N-NitrosomorpholineO=NN1CCOCC1
590-96-5 MethylazoxymethanolC\[N]([O])=N\CO |^1:1,2|
5908-99-6 611-792-8Atropine Sulfate MonohydrateC1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.OS(=O)(O)=O.C1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.O
5957-27-7 DronabinolCCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
598-55-0 209-939-2Methyl CarbamateCOC(=O)N
59865-13-3 611-907-1Cyclosporine[H][C@]1(NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O)C(C)C
62229-50-9 263-468-7Epidermal Growth FactorN([C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)CCC(=O)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)CCCNC(=N)N)CC(C)C)CC(=O)O)CCCNC(=N)N)[C@@H](O)C)CCC(=O)N)CS)CCCNC(=N)N)CC(=O)O)CO)Cc1ccc(cc1)O)[C@@H](C)CC)[C@@H](C)C)CS)CC(=O)N)CS)[C@@H](O)C)Cc1ccc(cc1)O)CO)CC(=O)O)CC(C)C)CO)CCC(=O)O)[C@@H](C)CC)Cc1[nH]cnc1)CCSC)CS)[C@@H](C)C)CC(=O)N)CC(C)C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)CNC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)CO)Cc2ccc(cc2)O)CCC1)CS)CO)CO)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)CS
66-81-9 200-636-0Cicloheximide[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1
67-56-1 200-659-6MethanolOC
67-63-0 200-661-72-PropanolOC(C)C
67-64-1 200-662-2AcetoneCC(=O)C
67-66-3 200-663-8ChloroformClC(Cl)Cl
67-72-1 200-666-4HexachloroethaneClC(Cl)(Cl)C(Cl)(Cl)Cl
6740-88-1 229-804-1KetamineCN[C@@]1(CCCCC1=O)c2ccccc2Cl
68-12-2 200-679-5N,N-DimethylformamideO=CN(C)C
68081-81-2 268-356-1Benzenesulfonic Acid, Mono-C10-16-Alkyl Derivs., Sodium Salts
683-18-1 211-670-0Dibutyltin DichlorideCCCC[Sn](Cl)(Cl)CCCC
684-93-5 211-678-41-Methyl-1-NitrosoureaCN(N=O)C(=O)N
68411-30-3 270-115-0Benzenesulfonic Acid, C10-13-Alkyl Derivs., Sodium Salts[Na+].CCCCCCCCCCCc1ccc(cc1)S([O-])(=O)=O
68411-32-5 270-117-1Benzenesulfonic Acid, Dodecyl-, BranchedCCC(C(C)CC(C)CC(C)C)c1ccc(cc1)S(=O)(=O)O
68424-85-1 270-325-2Quaternary Ammonium Compounds, Benzyl-C12-16-Alkyldimethyl, Chlorides[Cl-].CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
68584-22-5 271-528-9Benzenesulfonic Acid, C10-16-Alkyl Derivs.CCCCCCCCCCCCc1ccc(cc1)S(O)(=O)=O
68955-53-3 273-279-1Amines, C12-14-Tert-AlkylCC(C)(C)CCCCCCCCCN
69-09-0 200-701-3Chlorpromazine HydrochlorideN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
79-01-6 201-167-4TrichloroethyleneCl\C=C(/Cl)Cl
79-06-1 201-173-7AcrylamideNC(=O)C=C
79-09-4 201-176-3Propionic AcidCCC(O)=O
79-10-7 201-177-9Acrylic AcidOC(=O)C=C
79-11-8 201-178-4Chloroacetic AcidOC(=O)CCl
79-41-4 201-204-4Methacrylic AcidCC(=C)C(O)=O
79-43-6 201-207-0Dichloroacetic AcidOC(=O)C(Cl)Cl
793-24-8 212-344-0N-1,3-Dimethylbutyl-N'-Phenyl-P-PhenylenediamineCC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
80-05-7 201-245-8Bisphenol AC(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
80-15-9 201-254-7Alpha,Alpha-Dimethylbenzyl HydroperoxideCC(C)(OO)c1ccccc1
80-43-3 201-279-3Bis(Alpha,Alpha-Dimethylbenzyl) PeroxideCC(C)(OOC(C)(C)c1ccccc1)c2ccccc2
80-54-6 201-289-82-(4-Tert-Butylbenzyl)PropionaldehydeCC(Cc1ccc(cc1)C(C)(C)C)C=O
81-81-2 201-377-6WarfarinC1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O
84-66-2 201-550-6Diethyl PhthalateCCOC(=O)C1=C(C=CC=C1)C(=O)OCC
84-74-2 201-557-4Dibutyl PhthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC
842-07-9 212-668-21-Phenylazo-2-NaphtholOc1ccc2ccccc2c1N=Nc3ccccc3
85-00-7 201-579-4Diquat Dibromidec12c3[n+](CC[n+]1cccc2)cccc3.[BrH-].[BrH-]
85-01-8 201-581-5Phenanthrenec1ccc2c(c1)ccc3ccccc23
85-42-7 201-604-9Cyclohexane-1,2-Dicarboxylic AnhydrideOC(=O)C1CCCCC1C(=O)OC(=O)C2CCCCC2C(=O)O
85-44-9 201-607-5Phthalic AnhydrideO=C1OC(=O)c2ccccc12
85-68-7 201-622-7Benzyl Butyl PhthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1
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