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
Skin Sensitisation: Skin Sensitisation Dataset The skin sensitisation dataset consists of information on 269 organic chemicals that was used by EURL ECVAM to develop a consensus model of two classification trees for skin sensitisation hazard prediction (i.e. sensitisers versus non-sensitisers) (Asturiol et al., 2016). Information reported in the dataset includes: name and SMILE of the chemicals, human skin sensitisation classification (1 to 6 categories), NOEL values (µg/cm2) (Basketter et al., 2014), human GHS derived classifications (1A, 1B, NS), the LLNA EC3 values obtained from different sources with a corresponding final call for those cases in which multiple LLNA studies were available for the same chemical, and the readouts from the in chemico (Direct Peptide Reactivity Assay) and in vitro methods (KeratinoSens™ and human Cell Line Activation Test (h-CLAT)). Binary descriptors indicating positive or negative predictions for each of the methods and the LLNA skin sensitisation hazard are also included in the dataset. In addition, the values of DRAGON and TIMES-SS descriptors used in the consensus model, a column indicating the use given to each chemical for each tree (i.e. training set, test set, or external test set), and the final consensus model predictions with the corresponding qualitative confidence measures are reported. 1 2 3 (269 chemicals) download  excel file 
CASEINECSChemical NameSMILES
100-06-1 202-815-94-MethoxyacetophenoneCOc1ccc(cc1)C(=O)C
100-39-0 202-847-3Benzyl bromideBrCc1ccccc1
100-43-6 202-852-04-VinylpyridineC=Cc1ccncc1
100-51-6 202-859-9Benzyl alcoholOCc1ccccc1
100-52-7 202-860-4BenzaldehydeO=Cc1ccccc1
101-85-9 202-982-8Amylcinnamyl alcoholCCCCCC(=Cc1ccccc1)CO
103-11-7 203-080-72-Ethylhexyl acrylateCCCCC(CC)COC(=O)C=C
103-41-3 203-109-3Benzyl cinnamateO=C(OCc1ccccc1)\C=C\c2ccccc2
104-46-1 203-205-5AnetholeCOc1ccc(\C=C\C)cc1
105-13-5 203-273-6Anisyl alcoholCOc1ccc(CO)cc1
106-47-8 203-401-04-ChloroanilineNc1ccc(Cl)cc1
106-50-3 203-404-71,4-PhenylenediamineNc1ccc(N)cc1
108-45-2 203-584-71,3-PhenylenediamineNc1cccc(N)c1
108-90-7 203-628-5ChlorobenzeneClc1ccccc1
109-55-7 203-680-9N,N-Dimethyl-1,3-propanediamineCN(C)CCCN
109-65-9 203-691-91-BromobutaneCCCCBr
110-41-8 203-765-02-MethylundecanalCCCCCCCCCC(C)C=O
111-25-1 203-850-21-BromohexaneCCCCCCBr
111-46-6 203-872-22,2'-OxybisethanolOCCOCCO
1118-71-4 214-268-32,2,6,6-Tetramethyl-3,5-heptanedioneCC(C)(C)C(=O)CC(=O)C(C)(C)C
112-82-3 204-008-71-BromohexadecaneCCCCCCCCCCCCCCCCBr
118-58-1 204-262-9Benzyl salicylateOc1ccccc1C(=O)OCc2ccccc2
119-10-8 204-296-41-Methoxy-4-methyl-2-nitrobenzeneCOc1ccc(C)cc1[N+](=O)[O-]
119-84-6 204-354-93,4-DihydrocoumarinO=C1CCc2ccccc2O1
120-51-4 204-402-9Benzyl benzoateO=C(OCc1ccccc1)c2ccccc2
122-57-6 204-555-1(3E)-4-Phenyl-3-buten-2-oneCC(=O)\C=C\c1ccccc1
122-72-5 204-569-83-Phenylpropyl acetateCC(=O)OCCCc1ccccc1
123-08-0 204-599-14-HydroxybenzaldehydeOc1ccc(C=O)cc1
123-51-3 204-633-53-Methyl-1-butanol (Isoamylalcohol)CC(C)CCO
127-51-5 204-846-3a-Iso-MethyliononeCC(=O)C(=CC1C(=CCCC1(C)C)C)C
127-65-1 204-854-7Chloramine TCc1ccc(cc1)S(=O)(=O)NCl
13706-86-0 237-241-85-Methyl-2,3-hexanedioneCC(C)CC(=O)C(=O)C
140-67-0 205-427-84-AllylanisoleCOc1ccc(CC=C)cc1
141-32-2 205-480-7Butyl acrylateCCCCOC(=O)C=C
143-15-7 205-587-91-BromododecaneCCCCCCCCCCCCBr
149-30-4 205-736-82-MercaptobenzothiazoleSc1nc2ccccc2s1
150-13-0 205-753-04-Aminobenzoic acidc1cc(ccc1C(=O)O)N
15646-46-5 239-713-94-Ethoxymethylene-2-phenyl-2-oxazolin-5-one (oxazolone)CCOC=C1N=C(OC1=O)c2ccccc2
1565-94-2 216-367-7Bis-GMAC=C(C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2
1653-30-1 216-722-62-UndecanolCCCCCCCCCC(C)O
1675-54-3 216-823-5Bisphenol A-diglycidyl etherCC(C)(c1ccc(OCC2CO2)cc1)c3ccc(OCC4CO4)cc3
17369-59-4 241-402-83-PropylidenephthalideCCC=C1OC(=O)c2ccccc12
20048-27-5 N,N-bis(4-aminophenyl)-2,5-diamino-1,4-quinone-diimine (Bandrowski's Base)Nc1ccc(cc1)/N=C3/C=C(/N)\C(=N\c2ccc(N)cc2)\C=C3\N
21834-92-4 244-602-35-Methyl-2-phenyl-2-hexenalCC(C)CC=C(C=O)c1ccccc1
2345-34-8 219-066-94-CarboxyphenylacetateCC(=O)Oc1ccc(cc1)C(=O)O
2382-96-9 219-191-92-MercaptobenzoxazoleSc1oc2ccccc2n1
25646-71-3 247-161-54-(N-Ethyl-N-2-methan-sulphonamido-ethyl)-2-methyl-1,4-phenylenediamine (CD3)CCN(CCNS(=O)(=O)C)c1ccc(N)c(C)c1
26172-55-4 247-500-75-Chloro-2-methyl-4-isothiazolin-3-one (MCI)CN1SC(=CC1=O)Cl
2634-33-5 220-120-91,2-Benzisothiazolin-3-one (Proxel active)O=C1NSc2ccccc12
2650-64-8 220-173-8Carbobenzyloxy-L-glutamineNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
2682-20-4 220-239-62-Methyl-2H-Isothiazol-3-one (MI)CN1SC=CC1=O
2835-95-2 220-618-65-Amino-2-methylphenolCc1ccc(cc1O)N
2835-99-6 220-621-24-Amino-m-cresolCc1cc(O)ccc1N
3055-86-5 221-278-13-PhenoxypropiononitrileN#CCCOc1ccccc1
31906-04-4 250-863-44-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde (Lyral)CC(C)(O)CCCC1=CCC(CC1)C=O
3344-77-2 12-Bromo-1-dodecanolBrCCCCCCCCCCCCO
3386-33-2 222-207-71-ChlorooctadecaneCCCCCCCCCCCCCCCCCCCl
3453-33-6 222-377-26-Methoxy-naphthalene-2-carbaldehydeCOc1ccc2cc(C=O)ccc2c1
35691-65-7 252-681-01,2-Dibromo-2,4-dicyanobutane (MDGN)BrCC(Br)(CCC#N)C#N
36727-29-4 253-168-43,3,5-Trimethylhexanoyl chlorideCC(CC(=O)Cl)CC(C)(C)C
431-03-8 207-069-82,3-ButanedioneCC(=O)C(=O)C
488-17-5 207-672-63-MethylcatecholCc1cccc(O)c1O
50-32-8 200-028-5Benzo(a)pyrenec1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
514-10-3 208-178-3Abietic acidCC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
525-76-8 208-381-72-Methyl-4H-3,1-benzoxazin-4-oneCC1=Nc2ccccc2C(=O)O1
526-37-4 AtranolCC1=CC(=C(C(=C1)O)C=O)O
544-77-4 208-879-41-IodohexadecaneCCCCCCCCCCCCCCCCI
55-55-0 200-237-14-(Methylamino)phenol sulfate (Metol)CNc1ccc(cc1)O.CNc1ccc(cc1)O.OS(=O)(=O)O
57-57-8 200-340-1b-propriolactoneO=C1CCO1
57-97-6 200-359-57,12-DimethyltetrapheneCc1c2ccccc2c(C)c3c1ccc4ccccc34
57074-21-2 ChloroatranolClc1c(cc(O)c(C=O)c1O)C
579-07-7 209-435-21-Phenyl-1,2-propanedioneCC(=O)C(=O)c1ccccc1
591-27-5 209-711-23-Aminophenolc1cc(cc(c1)O)N
5910-85-0 227-627-42,4-HeptadienalCCC=CC=CC=O
615-50-9 210-431-82,5-Diaminotoluene sulphate (PTD)Cc1cc(N)ccc1N
62-53-3 200-539-3AnilineNc1ccccc1
632-46-2 211-177-02,6-Dimethylbenzoic acidCc1cccc(C)c1C(=O)O
638-45-9 211-339-01-IodohexaneCCCCCCI
65-85-0 200-618-2Benzoic acidc1ccc(cc1)C(=O)O
71-36-3 200-751-61-ButanolCCCCO
7779-78-4 231-939-6a-Isobutylphenethyl alcoholCC(C)CC(O)Cc1ccccc1
818-61-1 212-454-92-Hydroxyethyl acrylateOCCOC(=O)C=C
85-42-7 201-604-91,2-Cyclohexane dicarboxylic anhydrideOC(=O)C1CCCCC1C(=O)OC(=O)C2CCCCC2C(=O)O
85-68-7 201-622-7Benzyl butyl phthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1
871465-49-5 CassyraneO1C(/C=C\C1(CCC)C(C)(C)C)C
874-23-7 212-858-52-AcetylcyclohexanoneCC(=O)C1CCCCC1=O
89-25-8 201-891-03-Methyl-1-phenylpyrazoloneCC1=NN(C(=O)C1)c2ccccc2
90-15-3 201-969-41-NaphtholOc1cccc2ccccc12
91-10-1 202-041-12,6-DimethoxyphenolCOc1cccc(OC)c1O
92-48-8 202-158-86-MethylcoumarinCc1ccc2OC(=O)C=Cc2c1
923-26-2 213-090-32-Hydroxypropyl methacrylateCC(O)COC(=O)C(=C)C
93-51-6 202-252-92-Methoxy-4-methylphenolCOc1cc(C)ccc1O
93-53-8 202-255-52-PhenylpropionaldehydeCC(C=O)c1ccccc1
93-91-4 202-286-41-BenzoylacetoneCC(=O)CC(=O)c1ccccc1
934-34-9 213-281-12-HydroxybenzothiazioleO=C1Nc2ccccc2S1
94-09-7 202-303-5BenzocaineCCOC(=O)c1ccc(N)cc1
94-36-0 202-327-6Benzoyl peroxideO=C(OOC(=O)c1ccccc1)c2ccccc2
95-55-6 202-431-12-AminophenolNc1ccccc1O
98-88-4 202-710-8Benzyl chlorideClC(=O)c1ccccc1
99-49-0 202-759-5CarvoneCC(=C)C1CC=C(C)C(=O)C1
99-96-7 202-804-94-Hydroxybenzoic acidOC(=O)c1ccc(O)cc1
Records:1:101 Next