ChemicalName	CASRN	MW	LogP	LogS	LogVP	MP	BP	Lys	Cys	avg-Lys-Cys	hCLAT	DPRA	Keratino	OECD	LLNA	Training/Test
Vanillin	121-33-5	152.15	1.21	-1.14	-3.93	81.50	285.00	9.90	0.90	3.90	0	1	1	1	NEG	Test
p-Aminobenzoic acid	150-13-0	137.14	0.83	-1.35	-3.56	188.50	307.70	0.00	0.00	0.00	0	0	0	0	NEG	Test
Propylene glycol	57-55-6	76.09	-0.92	1.12	-0.89	-60.00	187.60	0.00	0.00	0.00	0	0	0	0	NEG	Test
Benzoic acid	65-85-0	212.20	1.87	-1.66	-3.15	122.40	249.20	39.90	19.10	31.20	0	1	0	0	NEG	Test
Tartaric acid	87-69-4	150.09	-1.00	0.59	-6.83	169.00	179.10	0.00	0.00	0.00	0	0	0	0	NEG	Test
Ethyl benzoylacetate	94-02-0	192.21	1.87	-2.20	-3.39	0.00	284.00	0.00	0.00	0.00	0	0	1	0	NEG	Test
Propylparaben	94-13-3	180.20	3.04	-2.56	-3.26	97.00	301.00	0.00	0.00	0.00	1	0	1	0	NEG	Test
4-Nitrobenzyl bromide	100-11-8	216.03	2.70	-3.47	-3.01	99.00	281.70	24.20	100.00	62.10	1	1	1	1	POS	Test
2-ethylhexylacrylate	103-11-7	184.28	4.09	-3.27	-0.75	-90.00	213.50	34.10	98.80	66.45	1	1	1	1	POS	Test
Ethylenediamine	107-15-3	60.10	-2.04	1.22	1.08	11.10	117.00	0.70	18.60	9.65	1	1	1	1	POS	Test
Resorcinol 	108-46-3	110.11	0.80	0.81	-3.31	111.00	280.00	0.00	0.00	0.00	1	0	0	1	POS	Test
Undecylenic acid	112-38-9	184.28	3.86	-3.40	-3.03	24.50	275.00	0.00	11.40	5.75	0	1	1	0	POS	Test
Lauryl gallate	1166-52-5	338.44	6.21	-6.39	-8.99	96.50	468.00	8.70	90.90	49.80	1	1	1	0	POS	Test
?-Amylcinnamicaldehyde	122-40-7	202.30	4.33	-1.76	-3.34	80.00	304.80	0.00	0.00	0.00	1	0	0	1	POS	Test
Phenylacetaldehyde                  	122-78-1	120.15	1.78	-1.60	-0.41	33.50	195.00	22.60	60.70	41.65	1	1	1	1	POS	Test
Methylisothiazolinone	2682-20-4	115.15	-0.83	0.67	2.49	47.50	237.80	0.00	97.90	46.15	1	1	1	0	POS	Test
2,3-Butanedione	431-03-8	86.09	-1.34	0.37	1.75	-1.20	88.00	30.70	85.60	58.20	1	1	1	1	POS	Test
Citral	5392-40-5	152.23	3.45	-2.06	-1.04	-10.00	227.00	12.10	82.10	47.30	1	1	1	1	POS	Test
Trimellitic anhydride 	552-30-7	192.13	1.95	-2.27	-5.01	162.00	390.00	43.70	0.00	21.85	1	1	0	1	POS	Test
3-Aminophenol	591-27-5	109.13	0.21	-0.61	-2.02	123.00	164.00	0.00	0.00	0.00	1	0	0	1	POS	Test
2, 5-Toluenediamine sulfate	615-50-9	156.25	0.74	-1.49	-10.06	71.44	122.00	15.00	78.40	46.70	1	1	1	1	POS	Test
Linalool	78-70-6	154.25	2.97	-1.99	-0.80	7.38	197.00	0.00	0.00	0.00	1	0	0	1	POS	Test
Lilial	80-54-6	204.30	4.36	-3.79	-2.45	10.54	279.50	0.70	14.00	7.35	1	1	0	1	POS	Test
Coumarin	91-64-5	146.14	1.39	-1.89	-3.01	71.00	301.70	0.00	0.00	0.00	0	0	1	0	POS	Test
Benzoyl peroxide	94-36-0	242.23	3.46	-4.43	-4.15	105.00	328.60	81.30	100.00	90.65	0	1	0	0	POS	Test
Isoeugenol	97-54-1	164.20	3.04	-2.66	-1.92	-10.00	266.00	15.30	94.10	55.00	1	1	1	1	POS	Test
