ChemicalName	CASRN	MW	LogP	LogS	LogVP	MP	BP	Lys	Cys	avg-Lys-Cys	hCLAT	DPRA	Keratino	OECD	HumanData	Training/Test
Vanillin	121-33-5	152.15	1.21	-1.141	-3.927	81.5	285	9.9	0.9	3.9	0	1	1	1	Neg	Test
p-Aminobenzoic acid	150-13-0	137.14	0.83	-1.351	-3.556	188.5	307.7	0.25	4.2	2.3	0	0	0	0	Neg	Test
Propylene glycol	57-55-6	76.09	-0.92	1.119	-0.889	-60	187.6	0.6	-0.9	-0.3	0	0	0	0	Neg	Test
Benzoic acid	65-85-0	212.20	1.87	-1.655	-3.155	122.4	249.2	39.9	19.1	31.2	0	1	0	0	Neg	Test
Tartaric acid	87-69-4	150.09	-1.00	0.589	-6.830	169	179.1	-0.4	5.2	2.4	0	0	0	0	Neg	Test
Propylparaben	94-13-3	180.20	3.04	-2.557	-3.256	97	301	-0.7	3.3	1.3	1	0	1	0	Neg	Test
Hexyl cinnamic aldehyde	101-86-0	216.32	4.82	-4.896	-3.273	39.2	318.7	-0.45	6.2	2.9	0	0	1	1	Neg	Training
Pyridine	110-86-1	79.10	0.65	1.102	1.318	-41.6	115.2	-1.1	0.7	-0.2	1	0	0	0	Neg	Training
Pentachlorophenol	87-86-5	226.34	5.12	-4.279	-3.959	174	309.5	14.5	0	7.25	1	1	0	1	Neg	Training
Ethylenediamine	107-15-3	60.10	-2.04	1.221	1.079	11.1	117	0.7	18.6	9.65	1	1	1	1	Pos	Test
Resorcinol 	108-46-3	110.11	0.80	0.814	-3.311	111	280	0	1.6	0.8	1	0	0	1	Pos	Test
Lauryl gallate	1166-52-5	338.44	6.21	-6.392	-8.991	96.5	468	8.7	90.9	49.8	1	1	1	0	Pos	Test
Phenylacetaldehyde                  	122-78-1	120.15	1.78	-1.599	-0.407	33.5	195	22.6	60.7	41.65	1	1	1	1	Pos	Test
Methylisothiazolinone	2682-20-4	115.15	-0.83	0.669	2.491	47.5	237.8	0	97.9	48.95	1	1	1	0	Pos	Test
Citral	5392-40-5	152.23	3.45	-2.055	-1.040	-10	227	12.1	82.1	47.3	1	1	1	1	Pos	Test
Trimellitic anhydride 	552-30-7	192.13	1.95	-2.267	-5.006	162	390	43.7	0	21.85	1	1	0	1	Pos	Test
3-Aminophenol	591-27-5	109.13	0.21	-0.607	-2.020	123	164	1.2	8.2	3.9	1	0	0	1	Pos	Test
"2, 5-Toluenediamine sulfate"	615-50-9	156.252	0.74	-1.492	-10.064	71.44	122	15	78.4	46.7	1	1	1	1	Pos	Test
Linalool	78-70-6	154.25	2.97	-1.987	-0.796	7.38	197	7.9	0	3.95	1	0	0	1	Pos	Test
Lilial	80-54-6	204.30	4.36	-3.792	-2.446	10.54	279.5	0.7	14	7.35	1	1	0	1	Pos	Test
Coumarin	91-64-5	146.14	1.39	-1.886	-3.009	71	301.7	0	1	0.5	0	0	1	0	Pos	Test
Benzoyl peroxide	94-36-0	242.23	3.46	-4.425	-4.151	105	328.6	81.3	100	90.65	0	1	0	0	Pos	Test
Isoeugenol	97-54-1	164.20	3.04	-2.664	-1.922	-10	266	15.3	94.1	55	0	1	1	1	Pos	Test
3 and 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexane-1-carboxaldehyde [Lyral HMPCC]	31906-04-4	210.32	3.32	-3.057	-4.067	-30	307.1	3.4	39.4	21.4	1	1	1	1	Pos	Training
