Chelist HOME
Search all list by Chemical ID
Search all list by Chemical Structure
Find the overlap between selected chemical list
Combine chemical list into a custom list
Click on cas number to get more details
JRC Acute Systemic Toxicity: The use of computational and in vitro methods for acute systemic toxicity prediction Information on the acute mammalian toxicity of chemicals, referring to the adverse effects caused by either a single exposure to a chemical substance or multiple exposures within 24 hours, is required under multiple pieces of EU legislation aimed at protecting consumers and workers. Presently all regulatory methods for determining acute oral toxicity are based on animal tests.
Alternatives to animal experiments are being sought, and regulatory frameworks are providing an opportunity or obligation to use such methods. Most of these alternatives are based on in vitro test methods or computational models such as Quantitative Structure-Activity Relationships (QSARs).
A JRC study used a reference dataset of 180 compounds for which in vitro and in vivo data were already available from international validation studies in order to assess the abilities of five alternative approaches to predict acute oral toxicity. 1 2 (180 chemicals) download  excel file 
CASEINECSChemical NameSMILES
100-52-7 202-860-4BenzaldehydeO=Cc1ccccc1
100-97-0 202-905-8MethenamineC1N2CN3CN1CN(C2)C3
10043-35-3 233-139-2Boric acidOB(O)O
101-72-4 202-969-7N-isopropyl-N'-phenyl-p-phenylenediamineCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
102-71-6 203-049-8TriethanolamineN(CCO)(CCO)CCO
102-76-1 203-051-9Glycerol triacetateCC(=O)OCC(COC(C)=O)OC(C)=O
103-11-7 203-080-72-Ethylhexyl acrylateCCCCC(CC)COC(=O)C=C
103-85-5 203-151-21-Phenyl-2-thioureaNC(=S)Nc1ccccc1
1034-01-1 213-853-0Octyl 3,4,5-trihydroxybenzoateCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
10361-37-2 233-788-1Barium chloride [Ba](Cl)Cl
105-39-5 203-294-0Ethyl chloroacetateCCOC(=O)CCl
106-51-4 203-405-2p-BenzoquinoneO=C1C=CC(=O)C=C1
107-64-2 203-508-2Dimethyldioctadecylammonium chlorideC([N+](CCCCCCCCCCCCCCCCCC)(C)C)CCCCCCCCCCCCCCCCC.[ClH-]
108-46-3 203-585-2ResorcinolOc1cccc(O)c1
109-16-0 203-652-6Triethylene glycol dimethacrylateCC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C
109-77-3 203-703-2MalononitrileN#CCC#N
110-16-7 203-742-5Maleic acidO=C(O)C=CC(=O)O
110-97-4 203-820-9DiisopropanolamineCC(O)CNCC(C)O
112-07-2 203-933-32-Butoxyethyl acetateCCCCOCCOC(C)=O
112-34-5 203-961-62-(2-Butoxyethoxy)ethanolCCCCOCCOCCO
115-29-7 204-079-4EndosulfanClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl |c:1|
120-51-4 204-402-9Benzyl benzoateO=C(OCc1ccccc1)c2ccccc2
120-82-1 204-428-01,2,4-TrichlorobenzeneClc1ccc(Cl)c(Cl)c1
121-87-9 204-502-22-Chloro-4-nitroanilinec1(cc(c(N)cc1)Cl)[N+](=O)[O-]
12125-02-9 235-186-4Ammonium chloride [NH4+].[Cl-]
122-99-6 204-589-72-PhenoxyethanolOCCOc1ccccc1
124-07-2 204-677-5Caprylic acidO=C(O)CCCCCCC
131-17-9 205-016-3Diallyl phthalateC=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C
1314-13-2 215-222-5Zinc oxide[Zn]=O
1338-39-2 215-663-3Sorbitan monolaurateO1[C@@H]([C@H]([C@@H](O)C1)O)[C@H](COC(CCCCCCCCCCC)=O)O
134-32-7 205-138-71-NaphthalenamineNc1cccc2ccccc12
141-97-9 205-516-1Ethyl acetoacetateCCOC(=O)CC(=O)C
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
26523-78-4 247-759-6Tris(nonylphenyl)phosphiteCCCCCCCCCc1ccccc1OP(Oc2ccccc2CCCCCCCCC)Oc3ccccc3CCCCCCCCC
26761-40-0 247-977-1Di-"isodecyl" phthalatec1(c(cccc1)C(OCCCCCCCC(C)C)=O)C(OCCCCCCCC(C)C)=O
298-04-4 206-054-3DisulfotonCCOP(=S)(OCC)SCCSCC
302-27-2 206-121-7AconitineCCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7
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]
3926-62-3 223-498-3Sodium salt of chloroacetic acid[O-]C(CCl)=O.[Na+]
39515-41-8 254-485-0FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
50-21-5 200-018-0Lactic acidC([C@@H](C)O)(O)=O
51-18-3 200-083-5TriethylenemelamineC1CN1c1nc(nc(n1)N1CC1)N1CC1
54-62-6 200-209-9Aminopterin (4-Aminofolic acid)Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
55-98-1 200-250-2BusulfanC[S](=O)(=O)OCCCCO[S](C)(=O)=O
554-13-2 209-062-5Lithium carbonateC(=O)([O-])[O-].[Li+].[Li+]
557-05-1 209-151-9Zinc distearateCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
56-23-5 200-262-8Carbon tetrachlorideClC(Cl)(Cl)Cl
57-13-6 200-315-5UreaO=C(N)N
579-66-8 209-445-72,6-DiethylanilineCCc1cccc(CC)c1N
60-00-4 200-449-4Edetic acidO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
62-76-0 200-550-3Sodium oxalateC(=O)(C(=O)[O-])[O-].[Na+].[Na+]
6385-62-2 Diquat dibromide monohydratec1cc2c3[n+](CC[n+]2cc1)cccc3.[BrH-].[BrH-].O
68515-48-0 271-090-91,2-Benzenedicarboxylic AcidCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
71-55-6 200-756-31,1,1-TrichloroethaneCC(Cl)(Cl)Cl
76-03-9 200-927-2Trichloroacetic acidOC(=O)C(Cl)(Cl)Cl
76-87-9 200-990-6Triphenyltin hydroxideO[Sn](c1ccccc1)(c2ccccc2)c3ccccc3
7681-52-9 231-668-3Sodium hypochlorite[Na+].[O-]Cl
77-06-5 201-001-0 Gibberellic acid[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O
77-92-9 201-069-1Citric acidO=C(O)C(O)(CC(=O)O)CC(=O)O
7758-98-7 231-847-6Copper sulphateS(=O)(=O)([O-])[O-].[Cu+2]
7758-99-8 616-477-9Cupric sulfate pentahydrateS(=O)(=O)([O-])[O-].O.O.O.O.O.[Cu+2]
7778-80-5 231-915-5Potassium sulfateS(=O)(=O)([O-])[O-].[K+].[K+]
7779-90-0 231-944-3Trizinc bis(orthophosphate)P([O-])([O-])(=O)[O-].P(=O)([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2]
7784-46-5 232-070-5Sodium arsenite[As](=O)[O-].[Na+]
7789-12-0 616-541-6Sodium dichromate dihydrate[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O.[Na+].[Na+].O.O
79-94-7 201-236-92,2',6,6'-Tetrabromo-4,4'-isopropylidenediphenolOc(c(cc(c1)C(c(cc(c(O)c2Br)Br)c2)(C)C)Br)c1Br
81-14-1 201-328-94'-Tert-butyl-2',6'-dimethyl-3',5'-dinitroacetophenoneCC(=O)C1=C(C)C(=C(C(=C1C)[N](=O)=O)C(C)(C)C)[N](=O)=O
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
85-44-9 201-607-5Phthalic anhydrideO=C1OC(=O)c2ccccc12
866-84-2 212-755-5Tripotassium citrateC(CC(=O)[O-])(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]
89-57-6 201-919-15-Aminosalicylic acidO=C(O)c(c(O)ccc1N)c1
9005-64-5 500-018-3Tween 20
91-53-2 202-075-7EthoxyquinCCOc1ccc2NC(C)(C)C=C(C)c2c1
917-61-3 213-030-6Sodium cyanateC(#N)[O-].[Na+]
92-43-3 202-155-11-Phenyl-3-pyrazolidoneO=C1CCN(N1)C1=CC=CC=C1
94-13-3 202-307-7PropylparabenO=C(OCCC)c(ccc(O)c1)c1
95-50-1 202-425-91,2-Dichlorobenzenec1(c(cccc1)Cl)Cl
97-74-5 202-605-7Tetramethylthiuram monosulphideCN(C)C(=S)SC(=S)N(C)C
Records:101:180 Back