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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
122-78-1 204-574-5PhenylacetaldehydeO=CCc1ccccc1
122-99-6 204-589-72-PhenoxyethanolOCCOc1ccccc1
13706-86-0 237-241-85-Methyl-2,3-hexanedioneCC(C)CC(=O)C(=O)C
138-89-6 205-343-1N,N-dimethyl-4-nitrosoanilineCN(C)c1ccc(cc1)N=O
1459-93-4 215-951-9Dimethyl isophthalateCOC(=O)c1cccc(c1)C(=O)OC
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
1594-56-5 216-477-52,4- Dinitrothiocyanatobenzene[O-][N+](=O)c1ccc(SC#N)c(c1)[N+](=O)[O-]
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
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
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
2050-14-8 218-082-3(6E)-6-[(2-Hydroxyphenyl)hydrazono]-2Oc1ccccc1N=Nc2ccccc2O
2111-75-3 218-302-8PerillaldehydeCC(=C)C1CCC(=CC1)C=O
21834-92-4 244-602-35-Methyl-2-phenyl-2-hexenalCC(C)CC=C(C=O)c1ccccc1
2277-19-2 218-900-9(6Z)-6-NonenalCC\C=C/CCCCC=O
2345-34-8 219-066-94-CarboxyphenylacetateCC(=O)Oc1ccc(cc1)C(=O)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
2382-96-9 219-191-92-MercaptobenzoxazoleSc1oc2ccccc2n1
24851-98-7 246-495-9HedioneCCCCCC1C(CC(=O)OC)CCC1=O
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
2785-87-7 220-499-02-Methoxy-4-propyl-phenol (Dihydroeugenol)CCCc1ccc(O)c(OC)c1
2835-95-2 220-618-65-Amino-2-methylphenolCc1ccc(cc1O)N
2835-99-6 220-621-24-Amino-m-cresolCc1cc(O)ccc1N
2892-51-5 220-761-4Squaric acidOC1=C(O)C(=O)C1=O
3055-86-5 221-278-13-PhenoxypropiononitrileN#CCCOc1ccccc1
30618-84-9 250-264-8GlycerylmonothioglycolateOCC(CO)OC(=O)CS
31906-04-4 250-863-44-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde (Lyral)CC(C)(O)CCCC1=CCC(CC1)C=O
3326-32-7 222-042-0Fluorescein-5-isothiocyanateOC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24)N=C=S
3344-77-2 12-Bromo-1-dodecanolBrCCCCCCCCCCCCO
3386-33-2 222-207-71-ChlorooctadecaneCCCCCCCCCCCCCCCCCCCl
3395-91-3 222-247-5Methyl 3-bromopropanoateCOC(=O)CCBr
3453-33-6 222-377-26-Methoxy-naphthalene-2-carbaldehydeCOc1ccc2cc(C=O)ccc2c1
35192-74-6 Sodium 1-nonanesulfonateCCCCCCCCCS(=O)(=O)[O-].[Na+]
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
369-36-8 206-720-32-Fluoro-5-nitroanilineNc1cc(ccc1F)[N+](=O)[O-]
3810-74-0 223-286-0Streptomycin sulfateCN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O
3913-71-1 223-472-1trans-2-decenalCCCCCCCC=CC=O
39236-46-9 254-372-6Imidazolidinyl ureaOCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O
431-03-8 207-069-82,3-ButanedioneCC(=O)C(=O)C
4602-84-0 225-004-1FarnesolCC(=CCC\C(=C/CC\C(=C/CO)\C)\C)C
488-17-5 207-672-63-MethylcatecholCc1cccc(O)c1O
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
50-32-8 200-028-5Benzo(a)pyrenec1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
51323-71-8 Dodecyl methanesulfonateCCCCCCCCCCCCOS(=O)(=O)C
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
5146-66-7 225-918-0Geranyl nitrileCC(=CCCC(=CC#N)C)C
515-03-7 208-194-0SclareolC[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C
5231-87-8 Squaric acid diethyl esterO=C1C(\OCC)=C(\OCC)C1=O
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
5307-14-2 226-164-52-Nitro-1,4-phenylendiaminec1cc(c(cc1N)[N+](=O)[O-])N
533-75-5 208-577-2TropoloneOC1=CC=CC=CC1=O
5392-40-5 226-394-6CitralCC(=CCC/C(=C/C=O)/C)C
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
552-30-7 209-008-01,2,4-Benzenetricarboxylic anhydride (Trimellitic anhydride)OC(=O)c1ccc2C(=O)OC(=O)c2c1
55406-53-6 259-627-5Iodopropynyl butyl carbamateCCCCNC(=O)OCC#CI
555-16-8 209-084-5p-Nitro-benzaldehyde[O-][N+](=O)c1ccc(C=O)cc1
56-81-5 200-289-5GlycerolOCC(O)CO
57-55-6 200-338-0Propylene glycolCC(CO)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
584-84-9 209-544-5Toluene 2,4-diisocyanateCc1ccc(cc1N=C=O)N=C=O
591-27-5 209-711-23-Aminophenolc1cc(cc(c1)O)N
5910-85-0 227-627-42,4-HeptadienalCCC=CC=CC=O
5989-27-5 227-813-5LimoneneCC(=C)[C@@H]1CCC(=CC1)C
60-12-8 200-456-2Phenylethyl alcoholOCCc1ccccc1
600-22-6 209-987-4Methyl pyruvateCOC(=O)C(=O)C
611-06-3 210-248-32,4-Dichloronitrobenzene[O-][N+](=O)c1ccc(Cl)cc1Cl
613-29-6 210-335-6N,N-DibutylanilineCCCCN(CCCC)c1ccccc1
615-50-9 210-431-82,5-Diaminotoluene sulphate (PTD)Cc1cc(N)ccc1N
619-14-7 210-580-93-Hydroxy-4-nitrobenzoic acidOC(=O)c1ccc(c(O)c1)[N+](=O)[O-]
62-53-3 200-539-3AnilineNc1ccccc1
624-49-7 210-849-0Dimethyl fumarateCOC(=O)\C=C\C(=O)OC
6259-76-3 228-408-6Hexyl salicylateCCCCCCOC(=O)c1ccccc1O
63-74-1 200-563-4Sulphanilamidec1cc(ccc1N)S(=O)(=O)N
632-46-2 211-177-02,6-Dimethylbenzoic acidCc1cccc(C)c1C(=O)O
637-07-0 211-277-4Ethyl (2-(4-chlorophenoxy)-2-methylpropanoate (Clofibrate)CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
638-45-9 211-339-01-IodohexaneCCCCCCI
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
65-85-0 200-618-2Benzoic acidc1ccc(cc1)C(=O)O
6728-26-3 229-778-1trans-2-hexenalCCC\C=C\C=O
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-]
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