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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
1934-71-0 Cyclohexanamine, 1-.phenyl-., hydrochloride (1:1)Cl.NC1(CCCCC1)c2ccccc2
51-77-4 200-121-0GefarnateCC(=CCC\C(=C\CC\C(=C\CCC(=O)OC\C=C(/C)\CCC=C(C)C)\C)\C)C
51-79-6 200-123-1UrethaneCCOC(=O)N
51-83-2 200-127-3CarbacholC[N+](C)(C)CCOC(=O)N.[Cl-]
51-98-9 200-132-0Norethindrone acetateCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C
517-28-2 208-237-3HematoxylinOc1cc2C[C@]3(O)COc4c(O)c(O)ccc4[C@@H]3c2cc1O
5174-32-3 2-Acetoxy-5-nitrobenzyl chlorideO=C(C)Oc1ccc(cc1CCl)[N+]([O-])=O
51762-05-1 257-391-8CefroxadineCOC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O
51781-21-6 257-415-7Carteolol hydrochlorideCC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12
518-28-5 208-250-4PodofiloxCOc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24
518-47-8 208-253-0Fluorescein sodiumOc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1
518-82-1 208-258-8EmodinCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
51803-78-2 257-431-4NimesulideCS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
518048-05-0 610-733-3RaltegravirCN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
5187-23-5 225-967-8(5-Ethyl-1,3-dioxan-5-yl)methanolCCC1(CO)COCOC1
519-09-5 208-263-5BenzoylecgonineCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
519-37-9 208-269-8EtofyllineCN1C(=O)N(C)c2ncn(CCO)c2C1=O
51934-41-9 610-760-0Benzoicacid,4-iodo-,ethylesterCCOC(=O)c1ccc(I)cc1
51940-44-4 257-530-2Pipemidic acidCCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3
51952-41-1 Gonadorelin hydrochlorideCl.O=C(NCC(N)=O)[C@H]6CCCN6C(=O)[C@@H](CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc3cnc2ccccc23)NC(=O)[C@H](Cc4cncn4)NC(=O)[C@H]5CCC(=O)N5
51990-12-6 Chlorowax 500CCCC(CC(C(C(C(C(C)Cl)Cl)Cl)Cl)Cl)Cl
52-01-7 200-133-6Spironolactone[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)SC(C)=O
52-21-1 200-134-1Prednisolone acetateCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
52-24-4 200-135-7Tris(aziridinyl)phosphine sulfideS=P(N1CC1)(N2CC2)N3CC3
520-18-3 208-287-6KaempferolOC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
520-26-3 208-288-1HesperidinCOc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2
520-27-4 208-289-7DiosminCOc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2
520-36-5 208-292-3ApigeninOc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2
520-45-6 208-293-9Dehydroacetic acidCC(=O)C1C(=O)OC(=CC1=O)C
520-52-5 208-294-4PsilocybinCN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
520-53-6 208-296-5PsilocinCN(C)CCc1c[nH]c2cccc(O)c12
520-85-4 208-298-66alpha-Methyl-17alpha-hydroxy-progesteroneC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)C)[C@@]4(C)CCC(=O)C=C14
5205-11-8 225-998-73-Methyl-2-butenyl benzoateC/C(C)=C\COC(=O)c1ccccc1
5205-82-3 226-001-8Bevonium metilsulfateC[N+]1(C)CCCCC1COC(=O)C(O)(c2ccccc2)c3ccccc3
5205-93-6 226-002-3N-[3-(Dimethylamino)propyl]methacrylamideCN(C)CCCNC(=O)C(=C)C
521-11-9 208-302-6Mestanolone[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
521-17-5 208-306-8AndrostenediolC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
521-18-6 208-307-35alpha-Dihydrotestosterone[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
521-31-3 208-309-4LuminolNc1cccc2C(=O)NNC(=O)c12
521-35-7 CannabinolCc2cc3c1c(cc(cc1O)CCCCC)OC(C)(C)c3cc2
521-74-4 208-317-8BroxyquinolineOc1c(Br)cc(Br)c2cccnc12
521-78-8 208-318-3Trimipramine maleateCC(CN(C)C)CN1c2ccccc2CCc3ccccc13
52126-51-9 257-677-2Sodium 5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate[Na+].[O-]C(=O)C1=NN(C(=O)C1)c2ccc(cc2)S(=O)(=O)[O-]
52152-93-9 257-692-4Cefsulodin sodiumNC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1
5216-25-1 226-009-14-ChlorobenzotrichlorideClc1ccc(cc1)C(Cl)(Cl)Cl
52196-74-4 257-728-92-Chloro-1,4-diethoxybenzeneCCOc1ccc(OCC)c(Cl)c1
522-40-7 208-328-8Diethylstilbestrol diphosphateCC\C(=C(\CC)/c1ccc(OP(=O)(O)O)cc1)\c2ccc(OP(=O)(O)O)cc2
522-48-5 208-329-3Tetrahydrozoline hydrochlorideC1CC(C2=NCCN2)c3ccccc3C1
522-51-0 208-330-9Dequalinium dichloride[Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
522-97-4 208-338-2CanadineCOc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC
52205-73-9 257-735-7Estramustine phosphate sodium monohydrateC[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O
52212-02-9 257-740-4Pipecuronium bromideCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)N5CC[N+](C)(C)CC5)[C@@]2(C)C[C@@H]1N6CC[N+](C)(C)CC6
52214-84-3 257-744-6CiprofibrateCC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O
52225-20-4 257-757-7dl-alpha-Tocopheryl acetateCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1
52239-63-1 257-780-2Thiethylperazine malateCCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(CC(=O)O)C(=O)O.OC(CC(=O)O)C(=O)O
52253-69-7 2-Amino-4-phenylthiazole hydrobromide hydratec1ccc(cc1)c2csc(n2)N.O.Br
52298-44-9 257-821-44-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamideCOc1cc(c(OC)cc1N)S(=O)(=O)Nc2ccccc2
523-27-3 208-342-49,10-DibromoanthraceneBrc1c2ccccc2c(Br)c3ccccc13
52304-36-6 257-835-0Ethyl 3-(N-butylacetamido)propionateCCCCN(CCC(=O)OCC)C(=O)C
52315-07-8 257-842-9CypermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
5232-99-5 226-029-0Ethyl 2-cyano-3,3-diphenylacrylateCCOC(=O)C(=C(c1ccccc1)c2ccccc2)C#N
5234-68-4 226-031-1CarboxinCC1=C(SCCO1)C(=O)Nc2ccccc2
71-73-8 200-763-1Thiopental sodiumCCCC(C)C1(CC)C(=O)NC(=NC1=O)S
71-91-0 200-769-4Tetraethylammonium bromide[Br-].CC[N+](CC)(CC)CC
717-74-8 211-941-31,3,5-TriisopropylbenzeneCC(C)c1cc(cc(c1)C(C)C)C(C)C
7173-51-5 230-525-2Didecyldimethylammonium chloride[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
71731-58-3 Tiquizium bromide[Br-].C[N@@+]14CCCC[C@@H]4CC\C(C1)=C(/c2sccc2)c3cccs3
71751-41-2 615-339-5AbamectinCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]6C[C@@H](CC=C3C)O[C@@]7(C6)O[C@H](C(C)C)[C@@H](C)C=C7)[C@@]45O)O[C@@H](C)[C@@H]1O.CC[C@@H](C)[C@H]8O[C@@]9(C[C@@H]%10C[C@@H](CC=C(C)[C@@H](O[C@H]%11C[C@H](OC)[C@@H](O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)[C@H](C)O%11)[C@@H](C)C=CC=C%13CO[C@@H]%14[C@H](O)C(C)=C[C@@H](C(=O)O%10)[C@@]%13%14O)O9)C=C[C@@H]8C
7177-48-2 615-347-9Ampicillin trihydrateCC1([C@@H](N2[C@H](S1)[C@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C.O.O.O
7177-50-6 Nafcillin sodium monohydrate[Na+].O.O=C([O-])[C@@H]3N4C(=O)[C@@H](NC(=O)c1c2ccccc2ccc1OCC)[C@H]4SC3(C)C
71771-90-9 DenopamineCOc1cc(ccc1OC)CCNC[C@H](O)c2ccc(O)cc2
71827-03-7 276-046-2Ivermectin B1aCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)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](O)[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@]6
71868-10-5 615-621-81-Propanone, 2-methyl-1-[4-(methylthio)phenyl]-2-(4-4-morpholinyl)-CSc1ccc(cc1)C(=O)C(C)(C)N2CCOCC2
71888-89-6 276-158-11,2-Benzenedicarboxylic acid, di-C6-8-branched alkyl esters, C7-richCC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C
719-22-2 211-946-02,6-Bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dioneCC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
719-32-4 211-947-62,3,5,6-Tetrachlorobenzene-1,4-dicarbonyl dichlorideClC(=O)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl
7195-27-9 230-562-4MefrusideCN(CC1(C)CCCO1)S(=O)(=O)c2ccc(Cl)c(c2)S(=O)(=O)N
71963-77-4 ArtemetherC[C@]12O[C@H]4O[C@H](OC)[C@H](C)[C@@H]3CC[C@@H](C)[C@H](CC1)C34OO2
7199-29-3 230-570-8CyheptamideNC(=O)C1c2ccccc2CCc3ccccc13
72-14-0 200-771-5Sulfathiazolec1cc(ccc1N)S(=O)(=O)Nc2nccs2
72-19-5 200-774-1L-ThreonineCC(O)[C@H](N)C(=O)O
7209-38-3 230-589-11,4-bis(3-Aminopropyl)piperazineNCCCN1CCN(CCCN)CC1
7212-44-4 230-597-5NerolidolCC(=CCC\C(=C/CCC(C)(O)C=C)\C)C
72178-02-0 276-439-9FomesafenCS(=O)(=O)NC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
7220-79-3 615-731-6Methylene blue trihydrateCN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C.O.O.O.[Cl-]
75-50-3 200-875-0TrimethylamineCN(C)C
75-52-5 200-876-6NitromethaneC[N+](=O)[O-]
75-55-8 200-878-7PropyleneimineCC1CN1
75-57-0 200-880-8Tetramethylammonium chloride[Cl-].C[N+](C)(C)C
75507-68-5 278-225-0Flupirtine maleateCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
75529-73-6 Amperozide hydrochlorideCl.Fc1ccc(cc1)C(CCCN2CCN(CC2)C(=O)NCC)c3ccc(F)cc3
7553-56-2 231-442-4IodineII
75530-68-6 NilvadipineCC=1NC(C#N)=C(C(C=1C(=O)OC(C)C)c2cccc(c2)[N+]([O-])=O)C(=O)OC
7558-73-8 N,N-Dipropyltryptamine hydrochlorideCl.CCCN(CCC)CCc2cnc1ccccc12
825-90-1 212-550-0Benzenesulfonic acid, 4-hydroxy-, monosodium salt[Na+].Oc1ccc(cc1)S(=O)(=O)[O-]
82547-58-8 CefteramNc1scc(n1)/C(=N\OC)C(=O)N[C@@H]4C(=O)N3C(=C(Cn2nc(C)nn2)CS[C@@H]34)C(=O)O
82558-50-7 617-354-2IsoxabenCCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1
82560-54-1 617-356-3BenfuracarbCCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C
825643-57-0 2-[3,5-Bis(trifluoromethyl)phenyl]-N-{4-(4-fluoro-2-methylphenyl)-6-[(2R,3R)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}-N,2-dimethylpropanamideFC(F)(F)c1cc(cc(c1)C(F)(F)F)C(C)(C)C(=O)N(C)c2cnc(cc2c3ccc(F)cc3C)N4CC[C@@H](O)[C@H]4CO
82586-52-5 617-363-1Moexipril hydrochlorideCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3cc(OC)c(OC)cc3C[C@H]2C(=O)O
82586-55-8 Quinapril hydrochlorideCl.O=C(OCC)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O
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