ChemicalName	CASRN	MW	LogP	LogS	LogVP	MP	BP	Lys	Cys	avg-Lys-Cys	hCLAT	DPRA	Keratino	OECD	HumanData	Training/Test
4-Methoxyacetophenone	100-06-1	150.17	1.74	-1.784	-2.191	38.5	258	-0.1	1.6	0.7	0	0	1	1	Neg	Training
Benzaldehyde	100-52-7	106.12	1.48	-1.208	0.104	-26	179	0	7.2	3.6	1	0	1	0	Neg	Training
Cyclamen aldehyde 	103-95-7	190.29	3.40	-3.460	-2.648	16.77	234	1	18.9	9.95	0	1	1	1	Neg	Training
Chlorobenzene	108-90-7	112.56	2.84	-2.354	1.078	-45.2	131.7	1.3	0.4	0.85	1	0	0	0	Neg	Training
Hexane	110-54-3	86.18	3.90	-3.958	2.180	-95.3	68.7	1.3	-0.5	0.43	0	0	1	0	Neg	Training
Methyl salicylate	119-36-8	152.15	2.55	-1.313	-1.465	-8	222.9	1.6	0.4	3.15	0	0	0	0	Neg	Training
Benzyl benzoate	120-51-4	212.25	3.97	-4.139	-3.650	21	323.5	3	0.2	1.6	0	0	1	1	Neg	Training
Ethyl vanillin 	121-32-4	166.18	1.58	-1.771	-4.984	77.5	294	9.7	1.1	5.4	0	0	1	1	Neg	Training
Sulfanilic acid	121-57-3	173.19	-2.16	-1.206	-6.695	288	300	0.5	5.3	2.9	0	0	0	0	Neg	Training
Octanoic acid	124-07-2	144.21	3.05	-2.262	-2.431	16.3	239	0.9	0	0.45	1	0	0	0	Neg	Training
Xylene	1330-20-7	106.08	3.16	-3.001	0.9025	-47	138.5	0.2	0.4	0.3	0	0	0	0	Neg	Training
Sodium  lauryl sulfate	151-21-3	288.38	1.60	-0.460	-12.328	205.5	216	48.5	0	24.25	0	1	0	0	Neg	Training
Lactic acid	50-21-5	90.08	-0.72	1.045	-1.089	18	204.2	-0.2	1.5	0.6	0	0	0	0	Neg	Training
Glycerol	56-81-5	92.09	-1.76	1.036	-3.775	18.2	290	0.8	1.2	0.95	0	0	0	0	Neg	Training
Isopropanol	67-63-0	60.10	0.05	1.221	1.657	-89.5	82.3	0.5	1.2	0.82	0	0	0	0	Neg	Training
Salicylic acid	69-72-7	138.12	2.26	-1.790	-4.086	158	211	1	4.3	4.12	1	0	0	0	Neg	Training
1-Butanol	71-36-3	74.12	0.88	-0.069	0.826	-89.8	117.7	-0.1	0.2	0.1	1	0	0	0	Neg	Training
Benzalkonium chloride	8001-54-5	283.88	1.68	-5.94	-11.452	241	384.54	0	2.8	1.4	0	0	0	0	Neg	Training
Diethyl phthalate	84-66-2	222.24	2.42	-2.313	-2.678	-40.5	295	0	0.8	0.4	1	0	0	0	Neg	Training
6-Methylcoumarin	92-48-8	160.17	2.06	-2.130	-3.291	76.5	304	1	-0.2	0.4	0	0	1	0	Neg	Training
2-Methoxy-4-methylphenol	93-51-6	138.16	1.88	-1.820	-1.620	5.5	221	11.5	0	7.1	1	1	0	1	Neg	Training
Benzyl bromide	100-39-0	171.03	2.92	-2.648	-0.347	-3	201	22.1	100	62	1	1	1	1	Pos	Training
Cinnamyl alcohol	104-54-1	134.18	1.95	-1.336	-1.620	33	250	6.4	10.7	9.6	1	1	1	1	Pos	Training
Cinnamic aldehyde	104-55-2	132.16	1.90	-1.969	-1.539	-8	246	46.6	68.8	57.8	1	1	1	1	Pos	Training
Geraniol	106-24-1	154.25	3.56	-3.188	-1.523	-15	230	10	0	2.5	1	0	1	1	Pos	Training
4-Phenylenediamine	106-50-3	108.14	-0.30	-0.466	-2.301	146	267	26.5	93	58.3	1	1	1	1	Pos	Training
Benzoquinone	106-51-4	108.10	0.20	-0.989	-1.046	116	180	91	99	95	1	1	1	1	Pos	Training
Glyoxal	107-22-2	58.04	-1.66	1.236	2.407	15	50.4	67.8	56.5	62.15	1	1	1	1	Pos	Training
Hydroxycitronellal	107-75-5	172.26	2.11	-1.753	-2.237	23	241	14.6	32.9	23.8	1	1	1	1	Pos	Training
Maleic anhydride	108-31-6	98.06	1.62	-1.300	-0.602	52.8	202	41	100	59.4	1	1	1	1	Pos	Training
3-Dimethylaminopropylamine	109-55-7	102.18	-0.45	0.991	1.000	-60	133	0	10.2	4.5	1	0	1	1	Pos	Training
Glutaraldehyde 	111-30-8	100.12	-0.18	0.222	-0.222	-14	188	85.4	30.2	57.8	1	1	1	1	Pos	Training
Methyl 2-nonynoate	111-80-8	168.24	3.10	-3.072	-1.126	38	224.5	3.2	100	51.6	1	1	1	1	Pos	Training
"3,3, 4,5-Tetrachlorosalicylanilide"	1154-59-2	351.02	5.87	-6.341	-9.523	161	488.1	9	36.8	22.9	1	1	1	1	Pos	Training
"3,4-dihydrocoumarin"	119-84-6	148.16	0.97	-1.694	-2.083	25	272	39.7	0	19.85	1	1	0	1	Pos	Training
Propyl gallate	121-79-9	212.20	1.80	-1.783	-6.389	130	363.6	41.1	59.5	51.5	1	1	1	0	Pos	Training
?-Amylcinnamicaldehyde	122-40-7	202.30	4.33	-1.763	-3.345	80	304.8	3.9	0.6	2.25	1	0	0	1	Pos	Test
Benzylidene acetone	122-57-6	146.19	2.07	-2.305	-1.907	42	261	0.1	93.2	46.7	1	1	1	0	Pos	Training
"1,4-Dihydroquinone  "	123-31-9	110.11	0.59	-0.184	-4.620	172.3	287	51.1	83.3	67.2	1	1	1	1	Pos	Training
"5-Methyl-2,3-hexanedione (Acetyl isovaleryl)"	13706-86-0	128.17	0.06	1.917	0.939	-16.7	138	7.5	25.8	16.65	1	1	1	1	Pos	Training
Tetramethylthiuram disulfide	137-26-8	240.44	1.73	-3.904	-4.763	155.6	129	6.9	99.5	53.2	1	1	1	1	Pos	Training
Diethyl maleate	141-05-9	172.18	2.20	-1.090	-0.979	-9	223	82.1	99.9	91	1	1	1	1	Pos	Training
2-Mercaptobenzothiazole	149-30-4	167.25	2.42	-3.182	-3.334	181	338.8	3.2	99.9	51.55	1	1	1	1	Pos	Training
Oxazolone	15646-46-5	217.22	1.51	-2.071	-5.195	120	365.7	47	75.5	61.3	1	1	1	1	Pos	Training
Bisphenol A-diglycidyl ether	1675-54-3	340.42	3.84	-5.687	-6.959	12	421	1.1	42.5	21.8	1	1	1	1	Pos	Training
3-Propylidenephthalide	17369-59-4	174.20	2.03	-2.205	-3.524	66.8	318.2	30.6	14.3	11.9	1	1	0	1	Pos	Training
Bandrowskis base	20048-27-5	318.38	0.74	-1.144	-10.365	224.8	526.1	4.2	87.5	45.85	1	1	1	1	Pos	Training
Perillaldehyde	2111-75-3	150.22	3.34	-2.971	-1.334	218.8	240	13.8	31.9	22.85	1	1	1	1	Pos	Training
Butyl glycidyl ether	2426-08-6	130.19	0.63	-0.814	0.505	-31	165	11.8	67.3	39.6	0	1	1	1	Pos	Training
"1,2-Benzisothiazolin-3-one"	2634-33-5	151.19	0.64	-0.849	-4.590	121.6	339.5	9.7	97.7	53.7	1	1	1	1	Pos	Training
"1,2-Dibromo-2,4-dicyanobutane"	35691-65-7	265.93	1.63	-2.311	-4.299	52	327.8	28.5	99.5	52.1	1	1	1	0	Pos	Training
Streptomycin sulfate	3810-74-0	581.57	-3.61	-1.48	-11.48	123.57	326.63	4.5	0	2.25	0	0	0	1	Pos	Training
Imidazolidinyl urea	39236-46-9	388.29	-8.28	0.411	-28.470	240.5	932.2	15.2	54.1	29.7	1	1	1	0	Pos	Training
Formaldehyde	50-00-0	30.03	0.35	1.121	5.890	-148.5	-19.1	2.4	44.7	24.45	1	1	1	1	Pos	Training
Abietic acid	514-10-3	302.46	6.46	-3.796	-6.496	173.5	394.9	16.3	99.9	58.1	0	1	1	0	Pos	Training
"2-Nitro-1,4-phenylenediamine"	5307-14-2	153.14	0.53	-0.772	-4.252	140	134	50	50	50	1	1	1	1	Pos	Training
Kathon CG	55965-84-9	132.30	1.38	-1.61	-1.2218	91.85	229	4.5	99.1	52.1	1	1	1	1	Pos	Training
Penicillin G 	61-33-6	334.39	1.83	-3.223	-11.593	110	565.3	0	14.3	7.15	1	1	0	0	Pos	Training
Aniline	62-53-3	93.13	0.90	-0.413	-0.310	-6	184.1	2.4	0.3	0.7	1	0	1	1	Pos	Training
Sulfanilamide	63-74-1	172.21	-0.62	-1.361	-5.137	165.5	342	-4.8	1.9	-1.9	0	0	0	0	Pos	Training
trans-2-Hexenal	6728-26-3	98.15	1.58	-1.271	0.820	-55.6	146.5	3.6	97.9	50.75	1	1	1	1	Pos	Training
Methyl methacrylate	80-62-6	100.12	1.38	-0.824	1.586	-48	100.5	5.3	42.1	23.7	1	1	1	1	Pos	Training
2-Hydroxyethyl acrylate	818-61-1	116.12	-0.21	0.935	-1.282	-15.9	191	88.9	92.6	90.75	1	1	1	0	Pos	Training
Phthalic anhydride	85-44-9	148.12	1.60	-1.378	-3.287	130.8	295	75	1.9	37.5	0	1	0	1	Pos	Training
Diphenylcyclopropenone	886-38-4	"
206.25"	3.25	-3.485	-2.625	119	296	0	98.8	50.7	1	1	1	1	Pos	Training
2-Hydroxypropyl methacrylate	923-26-2	144.17	0.97	-0.572	-1.143	70	205	0	58.4	25.3	0	1	1	1	Pos	Training
Phenyl benzoate	93-99-2	198.22	3.59	-3.713	-2.770	71	314	2.2	64.9	33.55	1	1	0	1	Pos	Training
Benzocaine	94-09-7	165.19	1.86	-2.101	-3.585	92	310	6.1	14.6	9.4	1	1	1	0	Pos	Training
2-Aminophenol	95-55-6	109.13	0.62	-0.737	-2.020	174	153	18.1	96.2	57.15	1	1	1	1	Pos	Training
"2,4-Dinitrochlorobenzene "	97-00-7	202.55	2.17	-4.404	-4.071	53	315	29.3	100	67.4	1	1	1	1	Pos	Training
Eugenol 	97-53-0	164.20	2.27	-1.562	-1.646	-9.1	253.2	9	18.8	17.4	1	1	0	1	Pos	Training
Ethylene glycol dimethacrylate	97-90-5	198.22	2.21	-2.533	-0.726	-75	80.7	20.5	90.3	56.4	1	1	1	1	Pos	Training
