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ACuteTox: Reference chemicals used in the FP6 Integrated Project ACuteTox The main goal of this integrated project funded by EU 6FP, was to develop, optimise and prevalidate a simple and robust non-animal testing strategy for predicting human acute oral toxicity and for classification and labelling of chemicals into the four EU CLP acute oral toxicity categories and the non-classified. The project was set up in two phases and 124 reference chemicals were tested. 1 2 3 4 (1 chemicals) download  excel file 
CASEINECSChemical NameSMILES
101-72-4 202-969-7N-isopropyl-N'-phenyl-p-phenylenediamineCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
10108-64-2 233-296-7Cadmium (II) chloride[Cd](Cl)Cl
102-76-1 203-051-9Glycerol triacetateCC(=O)OCC(COC(C)=O)OC(C)=O
10262-69-8 233-599-4MaprotilineCNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1
103-90-2 203-157-5Acetaminophenc1(ccc(cc1)O)NC(=O)C
1034-01-1 213-853-0Octyl 3,4,5-trihydroxybenzoateCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
10377-48-7 233-820-4Lithium sulphate[O-]S([O-])(=O)=O.[Li+].[Li+]
1069-66-5 213-961-8Sodium valproateC(CCC)(CCC)C(=O)[O-].[Na+]
107-02-8 203-453-4AcroleinC=CC=O
107-21-1 203-473-3Ethylene glycolOCCO
107-64-2 203-508-2Dimethyldioctadecylammonium chlorideC([N+](CCCCCCCCCCCCCCCCCC)(C)C)CCCCCCCCCCCCCCCCC.[ClH-]
108-95-2 203-632-7PhenolOc(cccc1)c1
109-16-0 203-652-6Triethylene glycol dimethacrylateCC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C
1095-90-5 214-140-7Methadone HydrochlorideCl.CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
110-16-7 203-742-5Maleic acidO=C(O)C=CC(=O)O
111-46-6 203-872-2Diethylene GlycolOCCOCCO
118-74-1 204-273-9HexachlorobenzeneClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
120-51-4 204-402-9Benzyl benzoateO=C(OCc1ccccc1)c2ccccc2
121-75-5 204-497-7MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
121-87-9 204-502-22-Chloro-4-nitroanilinec1(cc(c(N)cc1)Cl)[N+](=O)[O-]
123-63-7 204-639-8ParaldehydeCC1OC(C)OC(C)O1
124-07-2 204-677-5Caprylic acidO=C(O)CCCCCCC
129-00-0 204-927-3PyreneC1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
130-61-0 204-992-8Thioridazine Hydrochloridec1cc2N(CC[C@@H]3[N@@](C)CCCC3)c3c(Sc2cc1)ccc(c3)SC.Cl
131-17-9 205-016-3Diallyl phthalateC=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C
1327-53-3 215-481-4Arsenic trioxide (As2O3)O1[As]2O[As]1O2
13292-46-1 236-312-0Rifampicin[H][C@]1(OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(C)C(=O)NC2=C(\C=N\N3CCN(C)CC3)C(O)=C3C4=C(O[C@](C)(O\C=C\[C@H](OC)[C@H]1C)C4=O)C(C)=C(O)C3=C2O
1330-20-7 215-535-7Xylenec1(ccccc1)C.C*
1338-39-2 215-663-3Sorbitan monolaurateO1[C@@H]([C@H]([C@@H](O)C1)O)[C@H](COC(CCCCCCCCCCC)=O)O
13410-01-0 236-501-8Sodium selenate[O-][Se](=O)(=O)[O-].[Na+].[Na+]
144-55-8 205-633-8Sodium bicarbonateC(O)(=O)[O-].[Na+]
151-21-3 205-788-1Sodium lauryl sulphateC(CCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
151-50-8 205-792-3Potassium Cyanide (K(CN))[K]C#N
152-11-4 205-800-5(±)-Verapamil Hydrochloridec1([C@@](CCC[N@@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC.Cl
15663-27-1 239-733-8cis-Diammineplatinum (II) dichloride[Pt+2]([NH3])([Cl-])([Cl-])[NH3]
1910-42-5 217-615-7Paraquat Dichloridec1(c2cc[n+](C)cc2)cc[n+](C)cc1.[ClH-].[ClH-]
19774-82-4 243-293-2Amiodarone Hydrochloridec1(c2c(cccc2)oc1CCCC)C(c1cc(c(OCC[NH+](CC)CC)c(c1)I)I)=O.[ClH-]
20830-75-5 244-068-1DigoxinC[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46|
2386-87-0 219-207-4Diepoxide 126O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
25646-77-9 247-162-0(4-Ammonio-m-tolyl)ethyl(2-hydroxyethyl)ammonium sulphatec1(cc(c(cc1)N)C)N(CCO)CC.S(=O)(=O)(O)O
26761-40-0 247-977-1Di-'isodecyl' phthalatec1(c(cccc1)C(OCCCCCCCC(C)C)=O)C(OCCCCCCCC(C)C)=O
298-46-4 206-062-7CarbazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
302-17-0 206-117-5Chloral Hydrate OC(O)C(Cl)(Cl)Cl
303-47-9 206-143-7Ochratoxin A 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
318-98-9 206-268-7(±)-Propranolol Hydrochloridec12c(OC[C@@H](CNC(C)C)O)cccc1cccc2.Cl
341-69-5 206-435-4Orphenadrine Hydrochloridec1([C@@H](c2ccccc2)OCCN(C)C)c(cccc1)C.Cl
357-57-3 206-614-7Brucine[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC(OC)=C(OC)C=C7[C@@]1(CC[N@]2C4)[C@]6([H])[C@@]35[H]
3737-09-5 223-110-2Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
3926-62-3 223-498-3Sodium salt of chloroacetic acid[O-]C(CCl)=O.[Na+]
439-14-5 207-122-5DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
50-00-0 200-001-8FormaldehydeC=O
50-06-6 200-007-0PhenobarbitalCCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
50-63-5 200-055-2Chloroquine Bis(Phosphate)c1c(cc2c(c(ccn2)N[C@@H](CCCN(CC)CC)C)c1)Cl.P(=O)(O)(O)O.P(=O)(O)(O)O
50-78-2 200-064-1Acetylsalicylic AcidO=C(Oc(c(ccc1)C(=O)O)c1)C
51-21-8 200-085-65-FluorouracilFC1=CNC(=O)NC1=O
51-42-3 200-097-1Epinephrine Hydrogen TartrateO[C@H]([C@@H](O)C(O)=O)C(O)=O.CNC[C@H](O)C1=CC(O)=C(O)C=C1
51-63-8 200-111-6D-Amphetamine sulphateS(=O)(=O)(O)O.c1(C[C@@H](N)C)ccccc1.c1(C[C@@H](N)C)ccccc1
52-86-8 200-155-6HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
533-45-9 208-565-7ChlormethiazoleCC1=C(CCCl)SC=N1
54-11-5 200-193-3NicotineCN1CCC[C@H]1C1=CN=CC=C1
54-85-3 200-214-6IsoniazidNNC(=O)c1ccncc1
549-18-8 208-964-6Amitriptyline HydrochlorideCl.CN(C)CC\C=C1/c2ccccc2CCc3ccccc13
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
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
57-13-6 200-315-5UreaO=C(N)N
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]
57-33-0 200-323-9Sodium PentobarbitalC1([C@@](C(N=C(N1)[O-])=O)([C@@H](CCC)C)CC)=O.[Na+]
57-41-0 200-328-65,5-DiphenylhydantoinO=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
57-47-6 200-332-8Physostigmine[H][C@]12N(C)CC[C@@]1(C)C1=CC(OC(=O)NC)=CC=C1N2C
57-53-4 200-337-5MeprobamateCCCC(C)(COC(N)=O)COC(N)=O
57-63-6 200-342-217α-Ethynyloestradiol[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
58-08-2 200-362-1CaffeineO=C1C2=C(N=CN2C)N(C(=O)N1C)C
58-55-9 200-385-7Theophyllinec12c(n(c(=O)n(c1=O)C)C)nc[nH]2
58-73-1 200-396-7DiphenhydramineO(C(c(cccc1)c1)c(cccc2)c2)CCN(C)C
58-89-9 200-401-2LindaneCl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
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
59865-13-3 611-907-1Cyclosporin A[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
60-00-4 200-449-4Edetic acidO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
608-93-5 210-172-0PentachlorobenzeneClc1cc(Cl)c(Cl)c(Cl)c1Cl
614-39-1 210-381-7Procainamide HydrochlorideCl.CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
62-73-7 200-547-7DichlorvosCOP(=O)(OC)OC=C(Cl)Cl
634-66-2 211-214-01,2,3,4-Tetrachlorobenzenec1(c(c(ccc1Cl)Cl)Cl)Cl
64-17-5 200-578-6EthanolC(C)O
64-75-5 200-593-8Tetracycline HydrochlorideCl.[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
64-86-8 200-598-5ColchicineCOC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1
6591-63-5 Quinidine SulfateS(O)(O)(=O)=O.O.O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12
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
67-63-0 200-661-7Isopropyl alcoholOC(C)C
67-66-3 200-663-8ChloroformClC(Cl)Cl
68-12-2 200-679-5DimethylformamideO=CN(C)C
68515-48-0 271-090-91,2-Benzenedicarboxylic acidCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
69-09-0 200-701-3Chlorpromazine HydrochlorideN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
70-30-4 200-733-8HexachloropheneOC1=C(Cl)C=C(Cl)C(Cl)=C1CC1=C(Cl)C(Cl)=CC(Cl)=C1O
71-43-2 200-753-7Benzenec1ccccc1
7446-18-6 231-201-3Thallium sulphateS(=O)(=O)([O-])[O-].[Tl+].[Tl+]
7447-40-7 231-211-8Potassium Chloride[Cl-].[K+]
7487-94-7 231-299-8Mercury (II) chlorideCl[Hg]Cl
75-05-8 200-835-2AcetonitrileCC#N
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