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TOX21 LIST1: Tox21 Chemical Inventory for High-Throughput Screening Tox21 is a collaboration among multiple federal Agencies -- EPA's National Center for Computational Toxicology, the National Institutes of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the National Institutes of Health/National Human Genome Research Institute/NIH Chemical Genomics Center (NCGC), and the U.S. Food and Drug Administration (FDA) - working together to develop, validate and translate innovative, high-throughput screening (HTS) chemical testing methods to characterize key steps in toxicity pathways. The goals of the .Tox21 Community. are to investigate the use of these new tools to prioritize substances for further in-depth toxicological evaluation, identify mechanisms of action for further investigation, and develop predictive models for in vivo biological response. The full Tox21 chemical inventory is currently undergoing screening (as of Nov 2011) at the NCGC's Tox21 HTS Robotics Facility . All HTS assay results are to be publicly released after quality review through various public database venues (EPA ACToR, NIEHS CEBS, NCGC Tox21 Browser, and PubChem). In addition, all parent Tox21 solution plates are undergoing analytical QC (LC MS and follow-up GC MS) in association with testing to assess compound sample purity, identity, concentration, and stability. The Tox21 effort represents the largest and most comprehensive evaluation of the interaction of a wide range of environmental and commercial chemicals with putative and known toxicity pathways. The effort is helping to pave the way for the use of HTS tools in hazard identification, chemical prioritization, and risk assessment. For further information on the Tox21 HTS testing program, see Source Websites. 1 (8198 chemicals) download  excel file 
CASEINECSChemical NameSMILES
101-63-3 202-961-31,1'-Oxybis(4-nitrobenzene)[O-][N+](=O)c1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1
101-68-8 202-966-04,4'-Diphenylmethane diisocyanateO=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1
101-70-2 202-968-14,4.-Dimethoxy diphenylamineCOc1ccc(Nc2ccc(OC)cc2)cc1
101-71-3 DiphenanO=C(N)Oc1ccc(cc1)Cc2ccccc2
101-72-4 202-969-7N-Isopropyl-N.-phenyl-p-phenylenediamineCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
101-77-9 202-974-44,4'-MethylenedianilineNc1ccc(Cc2ccc(N)cc2)cc1
101-79-1 202-976-54-Chloro-4'-aminodiphenyl etherNc1ccc(Oc2ccc(Cl)cc2)cc1
101-80-4 202-977-04,4'-OxydianilineNc1ccc(Oc2ccc(N)cc2)cc1
101-81-5 202-978-6DiphenylmethaneC(c1ccccc1)c2ccccc2
101-83-7 202-980-7DicyclohexylamineC1CCC(CC1)NC2CCCCC2
101-84-8 202-981-2Diphenyl oxideO(c1ccccc1)c2ccccc2
101-85-9 202-982-8alpha-Amylcinnamyl alcoholCCCCCC(=Cc1ccccc1)CO
101-86-0 202-983-32-BenzylideneoctanalCCCCCCc1ccccc1\C=C\C=O
101-90-6 202-987-5Diglycidyl resorcinol etherC(Oc1cccc(OCC2CO2)c1)C3CO3
101-93-9 PhenacaineCCOc1ccc(cc1)NC(=C)Nc2ccc(OCC)cc2
101-96-2 202-992-2N,N'-Bis(1-methylpropyl)-1,4-benzenediamineCCC(C)Nc1ccc(NC(C)CC)cc1
101-97-3 202-993-8Ethyl phenylacetateCCOC(=O)Cc1ccccc1
101001-34-7 PamicogrelO=C(OCC)Cn1cccc1c2nc(c(s2)c3ccc(OC)cc3)c4ccc(OC)cc4
10101-97-0 600-152-3Nickel(II) sulfate hexahydrateO.O.O.O.[Ni+2].O.O.[O-]S([O-])(=O)=O
10102-18-8 233-267-9Sodium selenite[Na+].[Na+].[O-][Se]([O-])=O
10102-45-1 233-273-1Thallium nitrate[Tl+].[O-][N+]([O-])=O
10108-64-2 233-296-7Cadmium chloride[Cd](Cl)Cl
101152-94-7 Milnacipran hydrochlorideCl.O=C(N(CC)CC)[C@@]1(C[C@@H]1CN)c2ccccc2
10118-90-8 MinocyclineCN(C)c2ccc(O)c1C(=O)C3=C(O)[C@]4(O)C(=O)C(=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]3Cc12)C(N)=O
101200-48-0 600-172-2Tribenuron-methylCOC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
10124-37-5 233-332-1Calcium nitrate[Ca+2].[O-][N+]([O-])=O.[O-][N+]([O-])=O
101312-92-9 ValnemulinCC(C)[C@@H](N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]31CCC(=O)[C@H]1[C@@]2(C)[C@H](C)CC3
10595-06-9 234-201-1Ethylene glycol phenyl ether methacrylateCC(=C)C(=O)OCCOc1ccccc1
10595-72-9 234-206-9Propanoic acid, 3,3'-thiobis-, ditridecyl esterCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC
10595-95-6 N-Nitroso-N-methylethylamineCCN(C)N=O
10599-70-9 234-216-33-Acetyl-2,5-dimethylfuranCC(=O)c1cc(C)oc1C
106-02-5 203-354-6Pentadecan-15-olideO=C1CCCCCCCCCCCCCCO1
106-14-9 203-366-112-Hydroxyoctadecanoic acidCCCCCCC(O)CCCCCCCCCCC(=O)O
106-19-4 203-371-9Dipropyl hexanedioateCCCOC(=O)CCCCC(=O)OCCC
106-20-7 203-372-42,2'-DiethylhexylamineCCCCC(CC)CNCC(CC)CCCC
106-21-8 203-374-53,7-Dimethyloctan-1-olCC(C)CCCC(C)CCO
106-22-9 203-375-0CitronellolCC(CCO)CCC=C(C)C
106-23-0 203-376-6CitronellalCC(CCC=C(C)C)CC=O
106-24-1 203-377-1GeraniolCC(=CCC\C(=C\CO)\C)C
106-25-2 203-378-7(2Z)-3,7-dimethylocta-2,6-dien-1-olCC(=CCC\C(=C/CO)\C)C
106-27-4 203-380-8Isopentyl butyrateCCCC(=O)OCCC(C)C
106-29-6 203-381-3Geranyl butyrateCCCC(=O)OC\C=C(/C)\CCC=C(C)C
106-30-9 203-382-9Ethyl heptanoateCCCCCCC(=O)OCC
106-31-0 203-383-4Butanoic anhydrideCCCC(=O)OC(=O)CCC
106-33-2 203-386-0Ethyl dodecanoateCCCCCCCCCCCC(=O)OCC
106-36-5 203-389-7Propyl propionateCCCOC(=O)CC
106-37-6 203-390-21,4-DibromobenzeneBrc1ccc(Br)cc1
106-38-7 203-391-84-BromotolueneCc1ccc(Br)cc1
106-40-1 203-393-94-BromoanilineNc1ccc(Br)cc1
106-42-3 203-396-5p-XyleneCc1ccc(C)cc1
106-43-4 203-397-04-ChlorotolueneCc1ccc(Cl)cc1
106-44-5 203-398-64-MethylphenolCc1ccc(O)cc1
106-45-6 203-399-14-ThiocresolCc1ccc(S)cc1
106-46-7 203-400-51,4-DichlorobenzeneClc1ccc(Cl)cc1
106-47-8 203-401-04-ChloroanilineNc1ccc(Cl)cc1
106-48-9 203-402-64-ChlorophenolOc1ccc(Cl)cc1
106-49-0 203-403-14-MethylanilineCc1ccc(N)cc1
106-50-3 203-404-71,4-BenzenediamineNc1ccc(N)cc1
106-51-4 203-405-21,4-BenzoquinoneO=C1C=CC(=O)C=C1
106-63-8 203-417-8Isobutyl acrylateCC(C)COC(=O)C=C
106-65-0 203-419-9Dimethyl succinateCOC(=O)CCC(=O)OC
106-68-3 203-423-0Ethyl amyl ketoneCCCCCC(=O)CC
106-69-4 203-424-61,2,6-HexanetriolOCCCCC(O)CO
106-71-8 203-426-72-Cyanoethyl prop-2-enoateC=CC(=O)OCCC#N
106-72-9 203-427-22,6-Dimethylhept-5-enalCC(CCC=C(C)C)C=O
106-75-2 203-430-9Carbonochloridic acid, oxydi-2,1-ethanediyl esterClC(=O)OCCOCCOC(=O)Cl
106-79-6 203-431-4Dimethyl decanedioateCOC(=O)CCCCCCCCC(=O)OC
106-87-6 203-437-74-Vinyl-1-cyclohexene dioxideC1CC2OC2CC1C3CO3
106-88-7 203-438-21,2-EpoxybutaneCCC1CO1
106-89-8 203-439-8EpichlorohydrinClCC1CO1
106-91-2 203-441-9Glycidyl methacrylateCC(=C)C(=O)OCC1CO1
106-92-3 203-442-4Allyl glycidyl etherC=CCOCC1CO1
106-93-4 203-444-51,2-DibromoethaneBrCCBr
106-94-5 203-445-01-BromopropaneCCCBr
106-95-6 203-446-6Allyl bromideBrCC=C
106017-08-7 Rufloxacin hydrochlorideCl.CN1CCN(CC1)c4c(F)cc2c3N(C=C(C2=O)C(=O)O)CCSc34
10605-21-7 234-232-0CarbendazimCOC(=O)Nc1nc2ccccc2[nH]1
106133-22-6 1-Benzylpiperazine difumarateO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccccc1CN2CCNCC2
106134-32-1 MilacemideCl.Cl.C[C@@H](N)C(=O)N(CCCc1cccnc1)c2c(C)cccc2C
1061517-62-1 sodium 3-(4-{[1-(3-ethoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl]carbonyl}piperazin-1-yl)naphthalene-1-carboxylate[Na+].O=C(c2cn(c1cccc(OCC)c1)c(n2)c3ccc(C)cc3)N4CCN(CC4)c6cc5ccccc5c(c6)C([O-])=O
1062243-51-9 4-[(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamideCN5CCC(NC(=O)c4ccc(Nc1nc2N(CC(F)(F)C(=O)N(C)c2cn1)C3CCCC3)c(OC)c4)CC5
106266-06-2 600-733-1RisperidoneCC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1
1165-48-6 214-616-4Dimefline hydrochlorideCOc1ccc2C(=O)C(=C(Oc2c1CN(C)C)c3ccccc3)C
1166-34-3 CinanserinCN(C)CCCSc2ccccc2NC(=O)/C=C/c1ccccc1
1166-52-5 214-620-6Dodecyl gallateCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
116649-85-5 RamatrobanFc1ccc(cc1)S(=O)(=O)N[C@H]3Cc4c2ccccc2n(CCC(=O)O)c4CC3
116666-63-8 Mibefradil dihydrochlorideCl.Cl.CC(C)[C@H]3c4ccc(F)cc4CC[C@]3(OC(=O)COC)CCN(C)CCCc1nc2ccccc2n1
116714-46-6 601-443-8NovaluronFC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
116861-00-8 IsamoltanCC(C)NCC(O)COc1ccccc1n2cccc2
116912-64-2 601-461-6Urea, (3-silylpropyl)-, Si-(ethoxy and methoxy) derivs.CCO[Si](OCC)(OCC)CCCNC(N)=O
117-08-8 204-171-4Tetrachlorophthalic anhydrideClc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl
117-10-2 204-173-5DanthronOc1cccc2C(=O)c3cccc(O)c3C(=O)c12
117-18-0 204-178-22,3,5,6-Tetrachloronitrobenzene[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl
117-37-3 204-186-6AnisindioneCOc1ccc(cc1)C2C(=O)c3ccccc3C2=O
117-39-5 204-187-1QuercetinOC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
117-79-3 204-208-42-AminoanthraquinoneNc1ccc2C(=O)c3ccccc3C(=O)c2c1
117-80-6 204-210-5DichloneClC1=C(Cl)C(=O)c2ccccc2C1=O
117-81-7 204-211-0Di(2-ethylhexyl) phthalateCCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
117-82-8 204-212-6Di(2-methoxyethyl) phthalateCOCCOC(=O)c1ccccc1C(=O)OCCOC
117-83-9 204-213-1Bis(2-butoxyethyl) phthalateCCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
117-84-0 204-214-7Dioctyl phthalateCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
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