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
10032-15-2 233-106-2CydraneCCCCCCOC(=O)C(C)CC
101-86-0 202-983-3Hexyl cinnamic aldehydeCCCCCCc1ccccc1\C=C\C=O
103-95-7 203-161-7Cyclamen aldehydeCC(Cc1ccc(cc1)C(C)C)C=O
103694-68-4 Majantolc1(cc(ccc1)C)CC(CO)(C)C
104-54-1 203-212-3Cinnamyl alcoholOC\C=C\c1ccccc1
104-55-2 203-213-9Cinnamic aldehydeO=C\C=C\c1ccccc1
105-95-3 203-347-8Ethylene brassylateO=C1CCCCCCCCCCCC(=O)OCCO1
106-22-9 203-375-0CitronellolCC(CCO)CCC=C(C)C
106-24-1 203-377-1GeraniolCC(=CCC\C(=C\CO)\C)C
106-51-4 203-405-2p-BenzoquinoneO=C1C=CC(=O)C=C1
107-15-3 203-468-61,2-EthanediamineNCCN
107-22-2 203-474-9GlyoxalO=CC=O
107-75-5 203-518-7HydroxycitronellalCC(CCCC(C)(C)O)CC=O
108-31-6 203-571-6Maleic anhydrideO=C1OC(=O)C=C1
108-77-0 203-614-9Cyanuric chlorideClc1nc(Cl)nc(Cl)n1
108-90-7 203-628-5ChlorobenzeneClc1ccccc1
110-17-8 203-743-0Fumaric acidOC(=O)\C=C\C(=O)O
110-27-0 203-751-4Isopropyl myristateCCCCCCCCCCCCCC(=O)OC(C)C
110-49-6 203-772-92-Methoxyethyl acetateCOCCOC(=O)C
110-54-3 203-777-6HexaneCCCCCC
111-12-6 203-836-6Methyl heptine carbonateCCCCCC#CC(=O)OC
111-30-8 203-856-5GlutaraldehydeO=CCCCC=O
111-40-0 203-865-4DiethylenetriamineNCCNCCN
111-42-2 203-868-0DiethanolamineOCCNCCO
111-80-8 203-909-2Methyl 2-nonynoateCCCCCCC#CC(=O)OC
112-05-0 203-931-2Nonanoic acidCCCCCCCCC(O)=O
112-07-2 203-933-32-Butoxyethyl acetateCCCCOCCOC(C)=O
112-67-4 203-996-7Palmitoyl chlorideCCCCCCCCCCCCCCCC(=O)Cl
1166-52-5 214-620-6Lauryl gallateCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
119-36-8 204-317-7Methyl salicylateCOC(=O)c1ccccc1O
121-32-4 204-464-7Ethyl vanillinCCOc1cc(C=O)ccc1O
123-31-9 204-617-8HydroquinoneOc1ccc(O)cc1
124-07-2 204-677-5Octanoic acid (Caprylic acid)O=C(O)CCCCCCC
124-12-9 204-682-2OctanenitrileCCCCCCCC#N
125-12-2 204-727-6Isobornyl acetateCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
134-20-3 205-132-4Methyl anthranilateCOC(=O)c1ccccc1N
134-62-3 205-149-7N,N-Diethyl-3-methylbenzamideCCN(CC)C(=O)c1cccc(C)c1
138-89-6 205-343-1N,N-dimethyl-4-nitrosoanilineCN(C)c1ccc(cc1)N=O
140-88-5 205-438-8Ethyl acrylateCCOC(=O)C=C
1405-10-3 215-773-1NeomycinNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
141-05-9 205-451-9Diethyl maleateCCOC(=O)\C=C/C(=O)OCC
144-62-7 205-634-3Oxalic acid anhydrousOC(=O)C(=O)O
1459-93-4 215-951-9Dimethyl isophthalateCOC(=O)c1cccc(c1)C(=O)OC
18479-58-8 242-362-4DihydromyrcenolCC(CCCC(C)(C)O)C=C
1885-38-7 217-552-5Cinnamyl nitrileN#C\C=C\c1ccccc1
1897-45-6 217-588-1ChlorothalonilClc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
19317-11-4 242-957-9FarnesalCC(=CCCC(=CCCC(=CC=O)C)C)C
2111-75-3 218-302-8PerillaldehydeCC(=C)C1CCC(=CC1)C=O
2277-19-2 218-900-9(6Z)-6-NonenalCC\C=C/CCCCC=O
23593-75-1 245-764-8ClotrimazoleClc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
23726-91-2 245-842-1p-DamasconeC\C=C\C(=O)C1=C(C)CCCC1(C)C
24851-98-7 246-495-9HedioneCCCCCC1C(CC(=O)OC)CCC1=O
2785-87-7 220-499-02-Methoxy-4-propyl-phenol (Dihydroeugenol)CCCc1ccc(O)c(OC)c1
30618-84-9 250-264-8GlycerylmonothioglycolateOCC(CO)OC(=O)CS
3326-32-7 222-042-0Fluorescein-5-isothiocyanateOC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)N=C=S
3395-91-3 222-247-5Methyl 3-bromopropanoateCOC(=O)CCBr
39236-46-9 254-372-6Imidazolidinyl ureaOCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O
4602-84-0 225-004-1FarnesolCC(=CCC\C(=C/CC\C(=C/CO)\C)\C)C
492-94-4 207-766-7FurilO=C(C(=O)c1occc1)c2occc2
50-00-0 200-001-8FormaldehydeC=O
50-21-5 200-018-0Lactic acidC([C@@H](C)O)(O)=O
50-23-7 200-020-1HydrocortisoneC[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
51323-71-8 Dodecyl methanesulfonateCCCCCCCCCCCCOS(=O)(=O)C
5146-66-7 225-918-0Geranyl nitrileCC(=CCCC(=CC#N)C)C
5392-40-5 226-394-6CitralCC(=CCC/C(=C/C=O)/C)C
55406-53-6 259-627-5Iodopropynyl butyl carbamateCCCCNC(=O)OCC#CI
56-81-5 200-289-5GlycerolOCC(O)CO
5989-27-5 227-813-5LimoneneCC(=C)[C@@H]1CCC(=CC1)C
600-22-6 209-987-4Methyl pyruvateCOC(=O)C(=O)C
613-29-6 210-335-6N,N-DibutylanilineCCCCN(CCCC)c1ccccc1
624-49-7 210-849-0Dimethyl fumarateCOC(=O)\C=C\C(=O)OC
6259-76-3 228-408-6Hexyl salicylateCCCCCCOC(=O)c1ccccc1O
637-07-0 211-277-4Ethyl (2-(4-chlorophenoxy)-2-methylpropanoate (Clofibrate)CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
64-67-5 200-589-6Diethyl sulphateCCOS(=O)(=O)OCC
64013-70-3 613-414-7KanamycinC1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
66-27-3 200-625-0Methyl methanesulphonateCOS(=O)(=O)C
67-63-0 200-661-7IsopropanolOC(C)C
68-12-2 200-679-5Dimethyl formamideO=CN(C)C
68527-77-5 271-282-2IsocyclogeraniolCC1CC(=CC(C)C1CO)C
69-09-0 200-701-3ChlorpromazineN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
69-57-8 200-710-2Penicillin G[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]
696-71-9 211-800-6CyclooctanolOC1CCCCCCC1
764-85-2 212-131-2Nonanoyl chlorideCCCCCCCCC(=O)Cl
767-05-5 212-177-33-Cyclopentyl-1-propanolOCCCC1CCCC1
78-70-6 201-134-4LinaloolCC(=CCCC(C)(C=C)O)C
80-62-6 201-297-1MethylmethacrylateCOC(=O)C(=C)C
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
852379-28-3 N-p-benzonitrile menthanecarbosamideC[C@H]1C[C@@H](C(NC2=CC=C(C#N)C=C2)=O)[C@H](C(C)C)CC1
87-86-5 201-778-6PentachlorophenolOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
886-38-4 212-948-4DiphenylcyclopropenoneO=C1C(=C1c2ccccc2)c3ccccc3
9004-54-0 232-677-5DextranO=CC(O)C(O)C(O)C(O)COC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O
91-64-5 202-086-7Coumarinc12c(ccc(o1)=O)cccc2
93-29-8 202-236-1Isoeugenyl acetateCOc1cc(C=CC)ccc1OC(=O)C
94-02-0 202-295-3Ethyl benzoylacetateCCOC(=O)CC(=O)c1ccccc1
96-33-3 202-500-6Methyl acrylateCOC(=O)C=C
97-53-0 202-589-1EugenolCOc1cc(CC=C)ccc1O
97-54-1 202-590-7Isoeugenolc1(cc(ccc1O)\C=C/C)OC
97-90-5 202-617-2Ethyleneglycol dimethacrylateCC(=C)C(=O)OCCOC(=O)C(=C)C
97-96-1 202-623-5Diethyl acetaldehydeCCC(CC)C=O
99-76-3 202-785-7Methyl 4-hydroxybenzoate (methylparaben)COC(=O)c1ccc(O)cc1
Records:101:201 Next Back