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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
173159-57-4605-666-1-Benzamide, 2-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-4-(Formylamino)-N,N-Dimethyl-COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
173584-44-6605-683-4-Indeno[1,2-E][1,3,4]Oxadiazine-4a(3h)-Carboxylic Acid, 7-Chloro-2,5-Dihydro-2-[[(Methoxycarbonyl)[4-(Trifluoromethoxy)Phenyl]Amino]Carbonyl]-, Methyl Ester, (4as)-COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4
1763-23-1217-179-8JRC-000286Heptadecafluorooctanesulfonic acid solutionOS(=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
21564-17-0244-445-0-Thiocyanic Acid, (2-Benzothiazolylthio)Methyl EsterN#CSCSc1nc2ccccc2s1
21725-46-2244-544-9-CyanazineCCNc1nc(Cl)nc(NC(C)(C)C#N)n1
2312-35-8219-006-1-Sulfurous Acid, 2-[4-(1,1-Dimethylethyl)Phenoxy]Cyclohexyl 2-Propyn-1-Yl EsterCC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1
298-00-0206-050-1JRC-000793Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
300-76-5206-098-3-Phosphoric Acid, 1,2-Dibromo-2,2-Dichloroethyl Dimethyl EsterCOP(=O)(OC)OC(Br)C(Cl)(Cl)Br
330-55-2206-356-5JRC-000206LinuronCON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
33089-61-1251-375-4-AmitrazCN(\C=N\c1ccc(C)cc1C)\C=N\c2ccc(C)cc2C
43121-43-3256-103-8JRC-000302TriadimefonCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
51218-45-2257-060-8JRC-000358MetolachlorCCc1cccc(C)c1N(C(C)COC)C(=O)CCl
52645-53-1258-067-9JRC-000288PermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
533-74-4208-576-7JRC-000320DazometCN1CSC(=S)N(C)C1
1897-45-6217-588-1-ChlorothalonilClc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
1918-02-1217-636-1-2-Pyridinecarboxylic Acid, 4-Amino-3,5,6-Trichloro-Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
208465-21-8606-653-3-Benzoic Acid, 2-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-4-[[(Methylsulfonyl)Amino]Methyl]-, Methyl EsterCOC(=O)c1ccc(CNS(=O)(=O)C)cc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
23031-36-9245-387-9JRC-000290PrallethrinCC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C)C
23564-05-8245-740-7JRC-000299Thiophanate-methylCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
23950-58-5245-951-4-Benzamide, 3,5-Dichloro-N-(1,1-Dimethyl-2-Propyn-1-Yl)-CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C
298-04-4206-054-3JRC-000243DisulfotonCCOP(=S)(OCC)SCCSCC
33629-47-9251-607-4-ButralinCCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
361377-29-9609-207-6-Methanone, [2-[[6-(2-Chlorophenoxy)-5-Fluoro-4-Pyrimidinyl]Oxy]Phenyl](5,6-Dihydro-1,4,2-Dioxazin-3-Yl)-, O-Methyloxime, (1e)-CO\N=C(\C1=NOCCO1)/c2ccccc2Oc3ncnc(Oc4ccccc4Cl)c3F
40487-42-1254-938-2JRC-000285PendimethalinCCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]
41198-08-7255-255-2-ProfenofosCCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
43222-48-6256-152-5-Difenzoquat MetilsulfateC[n+]1c(cc(c2ccccc2)n1C)c3ccccc3
51235-04-2257-074-4JRC-000371HexazinoneCN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
51338-27-3257-141-8-Diclofop-MethylCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
5234-68-4226-031-1-CarboxinCC1=C(SCCO1)C(=O)Nc2ccccc2
1634-78-2--Butanedioic Acid, 2-[(Dimethoxyphosphinyl)Thio]-, 1,4-Diethyl EsterCCOC(=O)C[C@H](SP(=O)(OC)OC)C(=O)OCC
19666-30-9243-215-7-1,3,4-Oxadiazol-2(3h)-One, 3-[2,4-Dichloro-5-(1-Methylethoxy)Phenyl]-5-(1,1-Dimethylethyl)-CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
2212-67-1218-661-0-1h-Azepine-1-Carbothioic Acid, Hexahydro-, S-Ethyl EsterCCSC(=O)N1CCCCCC1
2425-06-1219-363-3JRC-000313CaptafolClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
25057-89-0246-585-8JRC-000329BentazonCC(C)N1C(=O)c2ccccc2NS1(=O)=O
28434-00-6249-013-5JRC-000295S-BioallethrinCC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C
333-41-5206-373-8JRC-000354DiazinonCCO[P](=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
34256-82-1251-899-3JRC-000310AcetochlorCCOCN(C(=O)CCl)c1c(C)cccc1CC
35575-96-3252-626-0-AzamethiphosCOP(=O)(OC)SCN1C(=O)Oc2cc(Cl)cnc12
53112-28-0610-963-4-PyrimethanilCc1cc(C)nc(Nc2ccccc2)n1
21087-64-9244-209-7-1,2,4-Triazin-5(4h)-One, 4-Amino-6-(1,1-Dimethylethyl)-3-(Methylthio)-CSC1=NN=C(C(=O)N1N)C(C)(C)C
22781-23-3245-216-8-BendiocarbCNC(=O)Oc1cccc2OC(C)(C)Oc12
2310-17-0218-996-2-Phosphorodithioic Acid, S-[(6-Chloro-2-Oxo-3(2h)-Benzoxazolyl)Methyl] O,O-Diethyl EsterCCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12
23103-98-2245-430-1-Carbamic Acid, N,N-Dimethyl-, 2-(Dimethylamino)-5,6-Dimethyl-4-Pyrimidinyl EsterCN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
23135-22-0245-445-3-Ethanimidothioic Acid, 2-(Dimethylamino)-N-[[(Methylamino)Carbonyl]Oxy]-2-Oxo-, Methyl EsterCNC(=O)O\N=C(/SC)\C(=O)N(C)C
24307-26-4246-147-6-Piperidinium, 1,1-Dimethyl-, Chloride (1:1)[N+]1(CCCCC1)(C)C.[ClH-]
2593-15-9219-991-8JRC-000279EstridiazoleCCOc1nc(ns1)C(Cl)(Cl)Cl
27314-13-2248-397-1JRC-000281NorflurazonCNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F
28249-77-6248-924-5-Carbamothioic Acid, N,N-Diethyl-, S-[(4-Chlorophenyl)Methyl] EsterCCN(CC)C(=O)SCc1ccc(Cl)cc1
29091-21-2249-421-3JRC-000291ProdiamineCCCN(CCC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
30560-19-1250-241-2-AcephateCOP(=O)(NC(=O)C)SC
314-40-9206-245-1-BromacilCCC(C)N1C(=O)NC(=C(Br)C1=O)C
50471-44-8256-599-6JRC-000232VinclozolinCC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C
16672-87-0240-718-3JRC-000769Phosphonic Acid, P-(2-Chloroethyl)-OP(=O)(O)CCCl
1689-84-5216-882-7-BromoxynilOc1c(Br)cc(cc1Br)C#N
17804-35-2241-775-7-BenomylCCCCNC(=O)N1C(NC(=O)OC)=NC2=C1C=CC=C2
1861-40-1217-465-2-BenfluralinCCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
1918-00-9217-635-6-DicambaCOc1c(Cl)ccc(Cl)c1C(O)=O
2164-17-2218-500-4JRC-000266FluomethuronCN(C)C(=O)Nc1cccc(c1)C(F)(F)F
219714-96-2606-869-8-Benzenesulfonamide, 2-(2,2-Difluoroethoxy)-N-(5,8-Dimethoxy[1,2,4]Triazolo[1,5-C]Pyrimidin-2-Yl)-6-(Trifluoromethyl)-COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
22224-92-6244-848-1-Phosphoramidic Acid, N-(1-Methylethyl)-, Ethyl 3-Methyl-4-(Methylthio)Phenyl EsterCCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
2971-36-0--Phenol, 4,4'-(2,2,2-Trichloroethylidene)Bis-Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl
3337-71-1222-077-1-AsulamCOC(=O)NS(=O)(=O)c1ccc(N)cc1
42874-03-3255-983-0JRC-000283OxyfluorfenCCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
50594-66-6256-634-5-AcifluorfenOC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
51-03-6200-076-7JRC-000461Piperonyl ButoxideCCCCOCCOCCOCc1cc2OCOc2cc1CCC
1702-17-6216-935-4-ClopyralidOC(=O)c1nc(Cl)ccc1Cl
175013-18-0605-747-1-Carbamic Acid, N-[2-[[[1-(4-Chlorophenyl)-1h-Pyrazol-3-Yl]Oxy]Methyl]Phenyl]-N-Methoxy-, Methyl EsterCON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3
181274-15-7605-920-1-Benzoic Acid, 2-[[[(4,5-Dihydro-4-Methyl-5-Oxo-3-Propoxy-1h-1,2,4-Triazol-1-Yl)Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)[Na+].C(c1c(cccc1)S(=O)(=O)[NH-]C(=O)n1nc(n(c1=O)C)OCCC)(=O)OC
188489-07-8606-145-1JRC-000264Flufenpyr-EthylCCOC(=O)COc1cc(N2N=CC(=C(C)C2=O)C(F)(F)F)c(F)cc1Cl
19044-88-3242-777-0-Benzenesulfonamide, 4-(Dipropylamino)-3,5-Dinitro-CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
1912-24-9217-617-8JRC-000175AtrazineCCNc1nc(Cl)nc(NC(C)C)n1
23422-53-9245-656-0-Methanimidamide, N,N-Dimethyl-N'-[3-[[(Methylamino)Carbonyl]Oxy]Phenyl]-, Hydrochloride (1:1)Cl.CNC(=O)Oc1cccc(c1)\N=C\N(C)C
26225-79-6247-525-3-5-Benzofuranol, 2-Ethoxy-2,3-Dihydro-3,3-Dimethyl-, 5-MethanesulfonateCCOC1Oc2ccc(OS(=O)(=O)C)cc2C1(C)C
29232-93-7249-528-5-Phosphorothioic Acid, O-[2-(Diethylamino)-6-Methyl-4-Pyrimidinyl] O,O-Dimethyl EsterCCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
335-67-1206-397-9JRC-000287Perfluorooctanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3380-34-5222-182-2JRC-000303IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
36734-19-7253-178-9-1-Imidazolidinecarboxamide, 3-(3,5-Dichlorophenyl)-N-(1-Methylethyl)-2,4-Dioxo-CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2
420-04-2206-992-3-CyanamideNC#N
50-65-7200-056-8JRC-001117NiclosamideOc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]
54593-83-8611-172-7-ChlorethoxyfosCCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
1698-60-8216-920-2JRC-000315PyrazonNC1=C(Cl)C(=O)N(N=C1)c2ccccc2
1929-82-4217-682-2-Pyridine, 2-Chloro-6-(Trichloromethyl)-Clc1cccc(n1)C(Cl)(Cl)Cl
199119-58-9688-332-8-2-Pyridinesulfonamide, N-[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]-3-(2,2,2-Trifluoroethoxy)-, Sodium Salt (1:1)[Na].COc1cc(OC)nc(\N=C(\[O-])NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1
2303-17-5218-962-7JRC-000773Carbamothioic Acid, N,N-Bis(1-Methylethyl)-, S-(2,3,3-Trichloro-2-Propen-1-Yl) EsterCC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl
23184-66-9245-477-8-ButachlorCCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
25606-41-1247-125-9-Carbamic Acid, N-[3-(Dimethylamino)Propyl]-, Propyl Ester, Hydrochloride (1:1)N(C(OCCC)=O)CCC[NH+](C)C.[ClH-]
2675-77-6220-222-3-ChloronebCOc1cc(Cl)c(OC)cc1Cl
31218-83-4250-517-2-2-Butenoic Acid, 3-[[(Ethylamino)Methoxyphosphinothioyl]Oxy]-, 1-Methylethyl Ester, (2e)-CCNP(=S)(OC)O\C(=C\C(=O)OC(C)C)\C
34014-18-1251-793-7-TebuthiuronCNC(=O)N(C)c1nnc(s1)C(C)(C)C
35554-44-0252-615-0JRC-000270ImazalilClc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1
39515-41-8254-485-0JRC-000245FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
42509-80-8255-863-8JRC-000872IsazofosCCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
4376-18-5224-476-6-Methyl Hydrogen PhthalateCOC(=O)c1ccccc1C(=O)O
4376-20-9224-477-1-Phthalic Acid, Mono-2-Ethyl Hexyl EsterCCCCC(CC)COC(=O)c1ccccc1C(O)=O
51707-55-2257-356-7-ThidiazuronO=C(Nc1ccccc1)Nc2cnns2
52315-07-8257-842-9JRC-000318CypermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
16752-77-5240-815-0JRC-000782Ethanimidothioic Acid, N-[[(Methylamino)Carbonyl]Oxy]-, Methyl EsterCNC(=O)O\N=C(/C)\SC
188425-85-6606-143-0-BoscalidClc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl
2008-41-5217-916-3-ButylateCCSC(=O)N(CC(C)C)CC(C)C
330-54-1206-354-4JRC-000355DiuronCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
52-68-6200-149-3JRC-000860TrichlorfonCOP(=O)(OC)C(O)C(Cl)(Cl)Cl

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