ChemicalName	CASRN	MW	LogP	LogS	LogVP	MP	BP	Lys	Cys	avg-Lys-Cys	hCLAT	DPRA	Keratino	OECD	LLNA	Training/Test
4-Methoxyacetophenone	100-06-1	150.17	1.74	-1.78	-2.19	38.50	258.00	0.00	0.00	0.00	0	0	1	1	NEG	Training
Benzaldehyde	100-52-7	106.12	1.48	-1.21	0.10	-26.00	179.00	0.00	0.00	0.00	1	0	1	0	NEG	Training
Chlorobenzene	108-90-7	112.56	2.84	-2.35	1.08	-45.20	131.70	0.00	0.00	0.00	1	0	0	0	NEG	Training
1-Bromobutane	109-65-9	137.02	2.75	-2.20	1.62	-112.40	101.30	1.20	13.80	7.50	1	1	0	0	NEG	Training
Fumaric acid	110-17-8	146.14	0.46	-1.32	-3.81	287.00	522.00	4.60	10.80	7.70	0	1	0	0	NEG	Training
Hexane	110-54-3	86.18	3.90	-3.96	2.18	-95.30	68.70	0.00	0.00	0.00	0	0	1	0	NEG	Training
Methyl salicylate	119-36-8	152.15	2.55	-1.31	-1.46	-8.00	222.90	0.00	0.00	0.00	0	0	0	0	NEG	Training
Ethyl vanillin 	121-32-4	166.18	1.58	-1.77	-4.98	77.50	294.00	9.70	1.10	5.40	0	1	1	1	NEG	Training
Sulfanilic acid	121-57-3	173.19	-2.16	-1.21	-6.69	288.00	300.00	0.00	0.00	0.00	0	0	0	0	NEG	Training
Octanoic acid	124-07-2	144.21	3.05	-2.26	-2.43	16.30	239.00	0.00	0.00	0.00	1	0	0	0	NEG	Training
3-Phenoxypropiononitrile	3055-86-5	147.18	1.61	-1.92	-2.03	36.60	265.70	29.70	0.00	14.85	0	1	0	1	NEG	Training
Streptomycin sulfate	3810-74-0	581.57	-3.61	-1.48	-11.48	123.57	326.63	0.00	0.00	0.00	0	0	0	1	NEG	Training
Lactic acid	50-21-5	90.08	-0.72	1.05	-1.09	18.00	204.20	0.00	0.00	0.00	0	0	0	0	NEG	Training
Glycerol	56-81-5	92.09	-1.76	1.04	-3.77	18.20	290.00	0.00	0.00	0.00	0	0	0	0	NEG	Training
Aniline	62-53-3	93.13	0.90	-0.41	-0.31	-6.00	184.10	0.00	0.00	0.00	1	0	1	1	NEG	Training
Ethyl (2-(4-chlorophenoxy)-2-methylpropanoate [Clofibrate]	637-07-0	242.70	3.62	-3.91	-2.60	15.74	150.00	0.00	0.00	0.00	1	0	0	0	NEG	Training
Sulfanilamide	63-74-1	172.21	-0.62	-1.36	-5.14	165.50	342.00	0.00	0.00	0.00	0	0	0	0	NEG	Training
Isopropanol	67-63-0	60.10	0.05	1.22	1.66	-89.50	82.30	0.00	0.00	0.00	0	0	0	0	NEG	Training
1-Butanol	71-36-3	74.12	0.88	-0.07	0.83	-89.80	117.70	0.00	0.00	0.00	1	0	0	0	NEG	Training
Saccharin	81-07-2	183.18	0.91	-1.66	-6.19	228.00	320.11	0.00	2.40	12.00	0	1	0	1	NEG	Training
Diethyl phthalate	84-66-2	222.24	2.42	-2.31	-2.68	-40.50	295.00	0.00	0.00	0.00	1	0	0	0	NEG	Training
2-Acetylcyclohexanone	874-23-7	140.18	1.34	-1.37	-0.93	26.00	229.00	12.50	18.20	15.35	1	1	1	0	NEG	Training
2-Hydroxypropyl methacrylate	923-26-2	144.17	0.97	-0.57	-1.14	70.00	205.00	0.00	58.40	25.30	0	1	1	1	NEG	Training
6-Methylcoumarin	92-48-8	160.17	2.06	-2.13	-3.29	76.50	304.00	0.00	0.00	0.00	0	0	1	0	NEG	Training
Benzocaine	94-09-7	165.19	1.86	-2.10	-3.59	92.00	310.00	6.10	14.60	9.40	1	1	1	0	NEG	Training
4-Hydroxybenzoic acid	99-96-7	138.12	1.58	-1.44	-6.72	214.50	298.00	0.00	0.00	0.00	0	0	0	0	NEG	Training
Benzyl bromide	100-39-0	171.03	2.92	-2.65	-0.35	-3.00	201.00	22.10	100.00	62.00	1	1	1	1	POS	Training
Hexyl cinnamic aldehyde	101-86-0	216.32	4.82	-4.90	-3.27	39.20	318.70	0.00	0.00	0.00	0	0	1	1	POS	Training
Cyclamen aldehyde 	103-95-7	190.29	3.40	-3.46	-2.65	16.77	234.00	1.00	18.90	9.95	0	1	1	1	POS	Training
Cinnamyl alcohol	104-54-1	134.18	1.95	-1.34	-1.62	33.00	250.00	6.40	10.70	9.60	1	1	1	1	POS	Training
Cinnamic aldehyde	104-55-2	132.16	1.90	-1.97	-1.54	-8.00	246.00	46.60	68.80	57.80	1	1	1	1	POS	Training
Geraniol	106-24-1	154.25	3.56	-3.19	-1.52	-15.00	230.00	0.00	0.00	0.00	1	0	1	1	POS	Training
4-Phenylenediamine	106-50-3	108.14	-0.30	-0.47	-2.30	146.00	267.00	26.50	93.00	58.30	1	1	1	1	POS	Training
Benzoquinone	106-51-4	108.10	0.20	-0.99	-1.05	116.00	180.00	91.00	99.00	95.00	1	1	1	1	POS	Training
Glyoxal	107-22-2	58.04	-1.66	1.24	2.41	15.00	50.40	67.80	56.50	62.15	1	1	1	1	POS	Training
Hydroxycitronellal	107-75-5	172.26	2.11	-1.75	-2.24	23.00	241.00	14.60	32.90	23.80	1	1	1	1	POS	Training
Maleic anhydride	108-31-6	98.06	1.62	-1.30	-0.60	52.80	202.00	41.00	100.00	59.40	1	1	1	1	POS	Training
3-Dimethylaminopropylamine	109-55-7	102.18	-0.45	0.99	1.00	-60.00	133.00	0.00	0.00	0.00	1	0	1	1	POS	Training
Pyridine	110-86-1	79.10	0.65	1.10	1.32	-41.60	115.20	0.00	0.00	0.00	1	0	0	0	POS	Training
1-Bromohexane	111-25-1	165.08	3.80	-3.81	0.59	-84.70	155.30	68.20	14.10	41.15	0	1	1	1	POS	Training
Glutaraldehyde 	111-30-8	100.12	-0.18	0.22	-0.22	-14.00	188.00	85.40	30.20	57.80	1	1	1	1	POS	Training
Methyl 2-nonynoate	111-80-8	168.24	3.10	-3.07	-1.13	38.00	224.50	3.20	100.00	51.60	1	1	1	1	POS	Training
Nonanoic acid	112-05-0	158.24	3.42	-2.75	-2.78	12.30	254.50	0.00	0.00	0.00	1	0	0	0	POS	Training
3,3, 4,5-Tetrachlorosalicylanilide	1154-59-2	351.02	5.87	-6.34	-9.52	161.00	488.10	9.00	36.80	22.90	1	1	1	1	POS	Training
3,4-dihydrocoumarin	119-84-6	148.16	0.97	-1.69	-2.08	25.00	272.00	39.70	0.00	19.85	1	1	0	1	POS	Training
Benzyl benzoate	120-51-4	212.25	3.97	-4.14	-3.65	21.00	323.50	0.00	0.00	0.00	0	0	1	1	POS	Training
Propyl gallate	121-79-9	212.20	1.80	-1.78	-6.39	130.00	363.60	41.10	59.50	51.50	1	1	1	0	POS	Training
Benzylidene acetone	122-57-6	146.19	2.07	-2.04	-1.91	42.00	261.00	0.10	93.20	46.70	1	1	1	1	POS	Training
1,4-Dihydroquinone  	123-31-9	110.11	0.59	-0.18	-4.62	172.30	287.00	51.10	83.30	67.20	1	1	1	1	POS	Training
Xylene	1330-20-7	106.08	3.16	-3.00	0.90	-47.00	138.50	0.00	0.00	0.00	0	0	0	0	POS	Training
5-Methyl-2,3-hexanedione (Acetyl isovaleryl)	13706-86-0	128.17	0.06	1.92	0.94	-16.70	138.00	7.50	25.80	16.65	1	1	1	1	POS	Training
Tetramethylthiuram disulfide	137-26-8	240.44	1.73	-3.90	-4.76	155.60	129.00	6.90	99.50	53.20	1	1	1	1	POS	Training
4-Allylanisole	140-67-0	148.20	3.47	-0.19	-0.78	-1.19	215.50	0.00	45.00	21.80	1	1	1	1	POS	Training
Diethyl maleate	141-05-9	172.18	2.20	-1.09	-0.98	-9.00	223.00	82.10	99.90	91.00	1	1	1	1	POS	Training
Butyl acrylate	141-32-2	128.17	2.36	-1.81	0.74	-64.60	145.00	85.10	100.00	92.55	1	1	1	1	POS	Training
Oxalic acid	144-62-7	90.05	-2.22	0.39	-3.63	190.00	246.90	0.00	0.00	0.00	1	0	1	0	POS	Training
2-Mercaptobenzothiazole	149-30-4	167.25	2.42	-3.18	-3.33	181.00	338.80	3.20	99.90	51.55	1	1	1	1	POS	Training
Sodium  lauryl sulfate	151-21-3	288.38	1.60	-0.46	-12.33	205.50	216.00	48.50	0.00	24.50	0	1	0	0	POS	Training
Oxazolone	15646-46-5	217.22	1.51	-2.07	-5.19	120.00	365.70	47.00	75.50	61.30	1	1	1	1	POS	Training
Bisphenol A-diglycidyl ether	1675-54-3	340.42	3.84	-5.69	-6.96	12.00	421.00	1.10	42.50	21.80	1	1	1	1	POS	Training
3-Propylidenephthalide	17369-59-4	174.20	2.03	-2.21	-3.52	66.80	318.20	30.60	14.30	11.90	1	1	0	1	POS	Training
Bandrowski? base	20048-27-5	318.38	0.74	-1.14	-10.36	224.80	526.10	4.20	87.50	45.85	1	1	1	1	POS	Training
Perillaldehyde	2111-75-3	150.22	3.34	-2.97	-1.33	218.80	240.00	13.80	31.90	22.85	1	1	1	1	POS	Training
Butyl glycidyl ether	8/6/2426	130.19	0.63	-0.81	0.51	-31.00	165.00	11.80	67.30	39.60	0	1	1	1	POS	Training
2,4,6-trinitrobenzenesulfonic acid	2508-19-2	293.17	-1.71	-0.27	-11.28	206.90	487.70	22.60	99.70	61.15	1	1	1	0	POS	Training
4-(N-Ethyl-N-2-methan-sulfamido-ethyl)-2-methyl-1,4,-phenylenediamine	25646-71-3	274.34	1.20	-3.25	-5.76	121.03	318.05	13.60	90.10	51.85	1	1	1	1	POS	Training
1,2-Benzisothiazolin-3-one	2634-33-5	151.19	0.64	-0.85	-4.59	121.60	339.50	9.70	97.70	53.70	1	1	1	1	POS	Training
3 and 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexane-1-carboxaldehyde [Lyral HMPCC]	31906-04-4	210.32	3.32	-3.06	-4.07	-30.00	307.10	3.40	39.40	21.40	1	1	1	1	POS	Training
1,2-Dibromo-2,4-dicyanobutane	35691-65-7	265.93	1.63	-2.31	-4.30	52.00	327.80	28.50	99.50	52.10	1	1	1	0	POS	Training
Imidazolidinyl urea	39236-46-9	388.29	-8.28	0.41	-28.47	240.50	932.20	15.20	54.10	29.70	0	1	1	0	POS	Training
Formaldehyde	50-00-0	30.03	0.35	1.12	5.89	-148.50	-19.10	2.40	44.70	24.45	1	1	1	1	POS	Training
Farnesal	502-67-0	220.36	5.74	-5.71	-2.76	16.70	302.20	2.20	24.70	14.40	1	1	1	1	POS	Training
Abietic acid	514-10-3	302.46	6.46	-3.80	-6.50	173.50	394.90	16.30	99.90	58.10	0	1	1	0	POS	Training
2-Nitro-1,4-phenylenediamine	5307-14-2	153.14	0.53	-0.77	-4.25	140.00	134.00	0.00	0.00	50.00	1	1	1	1	POS	Training
Kathon CG	55965-84-9	132.30	1.38	-1.61	-1.22	91.85	229.00	4.50	99.10	52.10	1	1	1	1	POS	Training
2,4-Heptadienal	5910-85-0	110.16	1.86	-1.59	1.63	-44.20	167.80	23.90	97.30	60.60	1	1	1	1	POS	Training
Penicillin G 	61-33-6	334.39	1.83	-3.22	-11.59	110.00	565.30	0.00	14.30	7.15	1	1	0	0	POS	Training
trans-2-Hexenal	6728-26-3	98.15	1.58	-1.27	0.82	-55.60	146.50	3.60	97.90	50.75	1	1	1	1	POS	Training
Salicylic acid	69-72-7	138.12	2.26	-1.79	-4.09	158.00	211.00	0.00	0.00	0.00	1	0	0	0	POS	Training
Benzalkonium chloride	8001-54-5	339.26	1.68	-5.94	-11.45	241.00	384.54	0.00	0.00	0.00	0	0	0	0	POS	Training
Methyl methacrylate	80-62-6	100.12	1.38	-0.82	1.59	-48.00	100.50	5.30	42.10	23.70	1	1	1	1	POS	Training
2-Hydroxyethyl acrylate	818-61-1	116.12	-0.21	0.94	-1.28	-15.90	191.00	88.90	92.60	90.75	1	1	1	0	POS	Training
Phthalic anhydride	85-44-9	148.12	1.60	-1.38	-3.29	130.80	295.00	75.00	1.90	37.50	0	1	0	1	POS	Training
Pentachlorophenol	87-86-5	226.34	5.12	-4.28	-3.96	174.00	309.50	14.50	0.00	7.25	1	1	0	1	POS	Training
Diphenylcyclopropenone	886-38-4	206.25	3.25	-3.49	-2.63	119.00	296.00	0.00	98.80	50.70	1	1	1	1	POS	Training
1-Naphthol	90-15-3	144.17	2.85	-2.22	-3.56	95.00	288.00	12.40	68.20	40.30	1	1	1	1	POS	Training
2-Methoxy-4-methylphenol	93-51-6	138.16	1.88	-1.82	-1.62	5.50	221.00	11.50	0.00	7.10	1	1	0	1	POS	Training
Phenylpropionaldehyde [alpha-Methylphenylacetaldehyde]	93-53-8	134.07	1.96	-1.71	-0.57	-10.00	203.50	10.40	35.80	23.50	1	1	1	1	POS	Training
Phenyl benzoate	93-99-2	198.22	3.59	-3.71	-2.77	71.00	314.00	2.20	64.90	33.55	1	1	0	1	POS	Training
2-Aminophenol	95-55-6	109.13	0.62	-0.74	-2.02	174.00	153.00	18.10	96.20	57.15	1	1	1	1	POS	Training
2,4-Dinitrochlorobenzene 	97-00-7	202.55	2.17	-4.40	-4.07	53.00	315.00	29.30	100.00	67.40	1	1	1	1	POS	Training
Eugenol 	97-53-0	164.20	2.27	-1.56	-1.65	-9.10	253.20	9.00	18.80	17.40	1	1	0	1	POS	Training
Ethylene glycol dimethacrylate	97-90-5	198.22	2.21	-2.53	-0.73	-75.00	80.70	20.50	90.30	56.40	1	1	1	1	POS	Training
Diethylacetaldehyde	97-96-1	100.16	1.73	-1.41	1.23	116.00	118.00	60.20	54.50	57.35	1	1	1	1	POS	Training
