Num	Chemical	CASRN	U-SENS.Call	U-SENS.CD86.EC150	U-SENS.CV70	DPRA.Call	DPRA.percCysdep	DPRA.percLysdep	DPRA.mean	DPRA.potency	hCLAT.Call	hCLAT.CD86.EC150	hCLAT.CD54.EC200	h.CLAT.CV75	hCLAT.MIT	KS.Call	KS.EC1.5	KS.EC3	KS.IC50	KS.lmax	DEREK.Skin.Sensitisation	DEREK.Training.set	OECD	LogP	LogP.Source	LogS	LogS.Source	BP	BP.Source	MP	MP.Source	LogVP	LogVP.Source	LogBCF	LogBCF.Source	MW
2	Methyldibromo glutaronitrile	35691-65-7	1	3	5	1	100	28.6	64.3	High	1	10.8	9.42	9.9	9.42	1	7.785	18.143	25.59	4.03	Positive		0	1.63	Exp	-2.31	Exp	327.8	Exp	52	Exp	-4.3	Exp	0.76	Pred	265.94
3	2-Mercaptobenzothiazole	149-30-4	1	40	80	1	97.5	0	48.75	High	1	NA	57.5	169	57.5	1	48.122	340.149	1003.08	8.83	Positive	Yes	1	2.42	Exp	-3.18	Exp	338.8	Exp	181	Exp	-3.33	Exp	0.9	Exp	167.24
4	Cinnamic aldehyde	104-55-2	1	1	8	1	70.6	43.3	56.95	High	1	10.2	12.3	28	10.2	1	16.134	63.938	194.38	16.24	Positive		1	1.9	Exp	-1.97	Exp	246	Exp	-8	Exp	-1.54	Exp	0.98	Pred	132.16
5	Tetramethylthiuramdisulfide	137-26-8	1	0.1	3	1	99.5	6.9	53.2	High	1	9.11	2.7	10	2.7	1	0.827	10.676	39.1	6.75	Positive	Yes	1	1.73	Exp	-3.9	Exp	129	Exp	155.6	Exp	-4.76	Exp	0.53	Exp	240.41
6	Salicylic acid	69-72-7	0	>200	>200	1	3.5	21.1	12.3	Low	1	NA	608.9	1000	608.9	0	4000	4000	4000	1.13	Negative		0	2.26	Exp	-1.79	Exp	211	Exp	158	Exp	-4.09	Exp	0.92	Pred	138.12
7	Lactic acid	50-21-5	0	>200	>200	0	0	0.8	0.4	Non/Minimal	0	NA	NA	2800	Inf	0	4000	4000	4000	1.32	Negative		0	-0.72	Exp	1.05	Exp	204.2	Exp	18	Exp	-1.09	Exp	-0.84	Pred	90.08
8	Sodium lauryl sulfate	151-21-3	1	54	74	0	0	0	0	Non/Minimal	0	NA	NA	60	Inf	0	4000	4000	44.7	1.16	Negative		0	1.6	Exp	-0.46	Exp	216	Exp	205.5	Exp	-12.33	Exp	0.26	Pred	288.38
9	Phenyl benzoate	93-99-2	1	101	>200	1	36.8	19.6	28.2	Moderate	1	137.8	236.4	500	137.8	0	4000	4000	191.62	1.28	Positive		1	3.59	Exp	-3.71	Exp	314	Exp	71	Exp	-2.77	Exp	1.37	Pred	198.22
10	Lauryl gallate	1166-52-5	1	1	1	1	90.9	8.7	49.8	High	1	2.02	2.91	8.2	2.02	1	1.107	4000	8.76	2.52	Positive		0	6.21	Exp	-6.39	Exp	468	Exp	96.5	Exp	-8.99	Exp	2.15	Pred	338.44
12	Diphenylcyclopropenone	886-38-4	1	0.2	1	1	98.8	0	49.4	High	1	NA	3.92	6.3	3.92	1	0.5	1.837	5.99	28.05	Positive		1	3.25	Exp	-3.49	Exp	296	Exp	119	Exp	-2.63	Exp	0.06	Pred	206.24
17	"2,4-Dinitrochlorobenzen DNCB"	97-00-7	1	1	1	1	100	14.7	57.35	High	1	1.92	2.23	5	1.92	1	2.496	3.892	8.2	14.85	Positive		1	2.17	Exp	-4.4	Exp	315	Exp	53	Exp	-4.07	Exp	0.66	Pred	202.55
22	Dimethyl fumarate	624-49-7	1	1	27	1	100	42.9	71.45	High	1	22.84	3.94	38.7	3.94	1	3.7	21.9	84.5	20.19	Positive		1	0.48	Exp	-0.93	Pred	197.5	Exp	42.25	Exp	-1.03	Pred	0.28	Pred	144.13
27	Glutaraldehyde (act. 50%)	111-30-8	1	83	>200	1	30.2	85.4	57.8	High	1	2.78	2.7	5.3	2.7	1	24.259	69.429	242.56	80.72	Positive		1	-0.18	Exp	0.22	Exp	188	Exp	-14	Exp	-0.22	Exp	1.87	Pred	100.12
28	"1,4-Dihydroquinone"	123-31-9	1	1	6	1	83.3	51.1	67.2	High	1	2.13	NA	5	2.13	1	9.797	51.288	130.73	16.39	Positive	Yes	1	0.59	Exp	-0.18	Exp	287	Exp	172.3	Exp	-4.62	Exp	1.09	Pred	110.11
29	"1,4-Phenylenediamine"	106-50-3	1	2	21	1	93	23.5	58.25	High	1	2.09	NA	36.7	2.09	1	5.015	46.743	438.95	26.8	Positive	Yes	1	-0.3	Exp	-0.47	Exp	267	Exp	146	Exp	-2.3	Exp	0.46	Pred	108.14
33	Benzoyl peroxide	94-36-0	1	28	64	1	100	81.3	90.65	High	0	NA	NA	34.9	Inf	0	4000	4000	567.63	1.36	Positive		0	3.46	Exp	-4.43	Exp	328.6	Exp	105	Exp	-4.15	Exp	1.24	Pred	242.23
34	Propyl gallate	121-79-9	1	2	33	1	59.9	26.6	43.25	High	1	NA	32.4	125	32.4	1	132.837	202.727	605	9.24	Positive		0	1.8	Exp	-1.78	Exp	363.6	Exp	130	Exp	-6.39	Exp	0.96	Pred	212.21
37	2-aminophenol	95-55-6	1	0.05	10	1	96.2	18.1	57.15	High	1	1.1	NA	6	1.1	1	1.451	5.367	94.78	13.53	Positive		1	0.62	Exp	-0.74	Exp	153	Exp	174	Exp	-2.02	Exp	0.53	Pred	109.13
39	"2-Nitro-1,4-phenylenediamine"	5307-14-2	1	5	115	1	93.3	0	46.65	High	1	NA	276.7	490.7	276.7	1	11.464	786.416	4000	4.53	Positive	Yes	1	0.53	Exp	-0.77	Exp	134	Exp	140	Exp	-4.25	Exp	1.41	Pred	153.14
40	Formaldehyde (act. 37%)	50-00-0	1	6	6	1	60.4	11.2	35.8	Moderate	1	4.3	5.2	5.8	4.3	1	63.21	72.201	201.63	16.92	Positive		1	0.35	Exp	1.12	Exp	-19.1	Exp	-148.5	Exp	5.89	Exp	-0.02	Pred	30.03
41	Iodopropynyl butylcarbamate	55406-53-6	1	2	4	1	99.7	0	49.85	High	1	NA	8.15	12.8	8.15	1	2.13	6.478	28.69	6.62	Negative		1	2.51	Pred	-3.36	Pred	287.03	Pred	28.62	Pred	-3.99	Pred	0.66	Pred	281.09
43	Methyl heptine carbonate	111-12-6	1	39	70	1	97.2	0	48.6	High	1	28	NA	375.8	28	1	2.508	15.677	87.58	46.62	Positive		0	3.36	Pred	-2.2	Pred	218.5	Exp	-55.19	Pred	-0.23	Pred	0.68	Pred	154.21
48	Thioglycerol	96-27-5	1	82	>200	1	27.3	28.4	27.85	Moderate	1	813.6	NA	2860.4	813.6	0	4000	4000	4000	1.5	Positive		1	-0.61	Pred	0.91	Pred	250.28	Pred	13.35	Pred	-1.9	Pred	-1.48	Pred	108.16
49	Toluene diamine sulphate	615-50-9	1	2	12	1	78.4	15	46.7	High	1	40	40.4	116	40	1	5.4	30.6	177	43.8	Positive		1	0.74	Exp	-1.49	Exp	122	Exp	71.44	Pred	-10.06	Exp	0.48	Pred	220.24
50	Isoeugenol	97-54-1	1	45	115	1	89.3	10.7	50	High	0	NA	NA	112.5	Inf	1	16.064	259.429	731.37	6.41	Positive		1	3.04	Exp	-2.66	Exp	266	Exp	-10	Exp	-1.92	Exp	1	Pred	164.21
52	Glyoxal (act. 40%)	107-22-2	1	33	93	1	56.5	67.8	62.15	High	1	NA	286.7	396	286.7	1	89.12	307.805	677.86	28.19	Positive	Yes	1	-1.66	Exp	1.24	Exp	50.4	Exp	15	Exp	2.41	Exp	0.33	Pred	58.04
53	2-Hydroxyethyl acrylate	818-61-1	1	47	>200	1	92.6	88.9	90.75	High	1	10.8	19.49	24.4	10.8	1	32.272	92.919	207.17	54.85	Positive	Yes	0	-0.21	Exp	0.94	Exp	191	Exp	-15.9	Exp	-1.28	Exp	0.19	Pred	116.12
54	Methylisothiazolinone (act.9.7%)	2682-20-4	1	1	8	1	97.9	0	48.95	High	1	9.23	7.89	24.7	7.89	1	11.78	29.559	138.98	22.6	Positive		0	-0.83	Exp	0.67	Exp	237.8	Exp	47.5	Exp	2.49	Exp	1.07	Pred	115.15
56	3-Dimethylaminopropylamine	109-55-7	1	103	>200	0	10.2	0	5.1	Non/Minimal	1	82.1	165.8	276.7	82.1	1	85.764	472.417	1337.92	30.2	Positive	Yes	1	-0.45	Exp	0.99	Exp	133	Exp	-60	Exp	1	Exp	0.2	Pred	102.18
57	Ethylene diamine	107-15-3	1	16	58	0	3.4	0	1.7	Non/Minimal	1	265.7	NA	271.7	265.7	1	99.885	453.355	4000	13.19	Positive	Yes	1	-2.04	Exp	1.22	Exp	117	Exp	11.1	Exp	1.08	Exp	0.91	Pred	60.09
58	"1,2-Benzisothiazolin-3-one"	2634-33-5	1	0.4	3	1	97.7	9.7	53.7	High	1	NA	0.55	1.83	0.55	1	3.156	14.773	50.87	23.96	Positive		1	0.64	Exp	-0.85	Exp	339.5	Exp	121.6	Exp	-4.59	Exp	0.48	Pred	151.18
67	Resorcinol	108-46-3	1	5	173	0	1.6	0	0.8	Non/Minimal	1	NA	201.5	613.4	201.5	0	4000	4000	4000	1.02	Positive		1	0.8	Exp	0.81	Exp	280	Exp	111	Exp	-3.31	Exp	1.08	Pred	110.11
69	Diethyl maleate	141-05-9	1	7	30	1	100	85.5	92.75	High	1	64	NA	120	64	1	9.368	82.847	361.09	60.73	Positive	Yes	1	2.2	Exp	-1.09	Exp	223	Exp	-9	Exp	-0.98	Exp	1.09	Pred	172.18
74	Chlorpromazine	50-53-3	1	6	6	0	-19.6	0	-9.8	Non/Minimal	1	4.21	4.23	7.9	4.21	0	4000	4000	7.8	1.07	Negative		1	5.41	Exp	-5.1	Exp	407.21	Pred	138.25	Pred	-3.45	Pred	3.65	Pred	318.86
75	Coumarin	91-64-5	1	104	>200	0	1	0	0.5	Non/Minimal	0	NA	NA	537.4	Inf	1	60.034	479.956	1844.22	35.22	Negative		0	1.39	Exp	-1.89	Exp	301.7	Exp	71	Exp	-3.01	Exp	0.45	Pred	146.15
76	Farnesol	4602-84-0	1	8	34	0	7.3	0	3.65	Non/Minimal	1	NA	21	42.3	21	1	12.972	4000	23.31	1.62	Positive	Yes	1	3.36	Pred	-1.88	Pred	217.2	Pred	-1.23	Pred	-1.02	Pred	2.22	Pred	222.37
78	Metol	55-55-0	1	0.3	3	1	100	44.7	72.35	High	1	12.7	12.9	21.3	12.7	1	2.2	4.98	18.6	10.3	Positive		1	1.09	Pred	-0.78	Pred	265.61	Pred	101.5	Pred	-3.78	Pred	1.07	Pred	344.38
80	Amyl cinnamic aldehyde	122-40-7	1	13	27	0	0.6	3.9	2.25	Non/Minimal	0	NA	25.94	24.2	25.94	1	14.398	4000	46.77	1.57	Positive		1	4.33	Exp	-1.76	Exp	304.8	Exp	80	Exp	-3.35	Exp	1.01	Pred	202.29
81	Hexyl cinnamic aldehyde	101-86-0	1	4	25	0	0	0	0	Non/Minimal	0	NA	NA	37	Inf	1	17.267	4000	26.34	2.68	Positive		1	4.82	Exp	-4.9	Exp	318.7	Exp	39.2	Exp	-3.27	Exp	1.55	Pred	216.32
83	Citral	5392-40-5	1	4	13	1	85.7	16.9	51.3	High	1	8.41	15	24	8.41	1	23.165	67.362	182.81	96.42	Positive	Yes	1	3.45	Exp	-2.06	Exp	227	Exp	-10	Exp	-1.04	Exp	1.93	Pred	152.24
84	Eugenol	97-53-0	1	29	142	1	9.2	19.2	14.2	Low	1	64.4	137.2	143.2	64.4	0	4000	4000	1505.69	1.25	Positive		1	2.27	Exp	-1.56	Exp	253.2	Exp	-9.1	Exp	-1.65	Exp	1.71	Pred	164.21
85	Abietic acid	514-10-3	1	36	72	1	99.9	16.3	58.1	High	0	NA	NA	89.6	Inf	1	16.563	34.745	104.61	11.42	Positive		0	6.46	Exp	-3.8	Exp	394.9	Exp	173.5	Exp	-6.5	Exp	1.97	Exp	302.46
88	Lillial	80-54-6	1	9	34	1	14	0.7	7.35	Low	0	NA	44.6	42.2	44.6	0	4000	4000	94.49	1.15	Positive		1	4.36	Exp	-3.79	Exp	279.5	Exp	10.54	Pred	-2.45	Exp	1.72	Pred	204.31
89	Cinnamic alcohol	104-54-1	1	21	110	1	0	15.1	7.55	Low	1	101.6	196.6	350	101.6	1	123.561	4000	1705.3	1.75	Negative		1	1.95	Exp	-1.34	Exp	250	Exp	33	Exp	-1.62	Exp	0.85	Pred	134.18
91	Benzocaine	94-09-7	1	103	>200	1	29.2	0	14.6	Low	1	74.2	NA	545.5	74.2	1	18.204	4000	4000	2.97	Positive		0	1.86	Exp	-2.1	Exp	310	Exp	92	Exp	-3.59	Exp	0.79	Pred	165.19
92	Imidazolidinyl urea	39236-46-9	1	11	28	1	52.3	1.3	26.8	Moderate	1	42.3	39.3	40.1	39.3	1	45.428	41.947	90.38	2.89	Positive		0	-8.28	Exp	0.41	Exp	932.2	Exp	240.5	Exp	-28.47	Exp	1.44	Pred	388.29
93	Geraniol	106-24-1	1	62	159	0	0	10	5	Non/Minimal	1	123.03	NA	139.2	123.03	1	110	4000	875	2.05	Positive	Yes	1	3.56	Exp	-3.19	Exp	230	Exp	-15	Exp	-1.52	Exp	2.22	Pred	154.25
94	Ethyleneglycol dimethacrylate	97-90-5	1	81	>	1	87.3	12.4	49.85	High	1	NA	535.43	563.6	535.43	1	57.41	253.369	1655.76	188.39	Positive		1	2.21	Exp	-2.53	Exp	80.7	Exp	-75	Exp	-0.73	Exp	1.37	Pred	198.22
95	Linalool	78-70-6	1	41	>200	0	0	7.9	3.95	Non/Minimal	1	NA	68.3	290	68.3	0	4000	4000	4000	1.22	Positive		1	2.97	Exp	-1.99	Exp	197	Exp	7.38	Pred	-0.8	Exp	1.5	Pred	154.25
96	Penicillin G	61-33-6	0	>200	>200	1	14.3	0	7.15	Low	1	NA	3754.3	5000	3754.3	0	1308.648	4000	4000	10.73	Positive		0	1.83	Exp	-3.22	Exp	565.3	Exp	110	Exp	-11.59	Exp	-1.2	Pred	334.39
97	Butyl glycidyl ether	2426-08-6	1	149	>200	1	67.3	11.5	39.4	Moderate	0	NA	NA	185.3	Inf	1	59.4	173	729.2	107.1	Positive	Yes	1	0.63	Exp	-0.81	Exp	165	Exp	-31	Exp	0.51	Exp	0.18	Pred	130.19
98	Hydroxycitronellal	107-75-5	1	6	9	1	17.5	6.5	12	Low	1	35.4	26.8	700	26.8	1	79.398	142.91	4000	137.13	Positive		1	2.11	Exp	-1.75	Exp	241	Exp	23	Exp	-2.24	Exp	2	Pred	172.26
99	Pyridine	110-86-1	0	>200	>200	0	1.5	0	0.75	Non/Minimal	1	2370	NA	4166.7	2370	0	1300	4000	4000	1.56	Negative		0	0.65	Exp	1.1	Exp	115.2	Exp	-41.6	Exp	1.32	Exp	0.88	Pred	79.11
100	Amylcinnamyl alcohol	101-85-9	1	15	40	0	5	0	2.5	Non/Minimal	1	NA	17.7	46.1	17.7	0	4000	4000	44.1	0.98	Negative		1	4.42	Pred	-3.14	Pred	257.4	Pred	7.14	Pred	-1.47	Pred	1.43	Pred	204.31
101	Aniline	62-53-3	1	63	>200	0	0	9.7	4.85	Non/Minimal	1	927.9	550.8	930	550.8	0	4000	4000	195	1.38	Positive		1	0.9	Exp	-0.41	Exp	184.1	Exp	-6	Exp	-0.31	Exp	0.21	Exp	93.13
103	Carvone	6485-40-1	1	19	150	1	25.1	0.6	12.85	Low	1	95	114	245	95	1	96.001	258.709	1282.351	54	Positive	Yes	1	2.71	Exp	-1.23	Pred	231	Exp	7.76	Pred	-0.99	Exp	-0.1	Pred	150.22
105	Ethyl Acrylate	140-88-5	0	>200	>200	1	96.4	95.7	96.05	High	0	NA	NA	1000	Inf	1	45.485	231.19	645.98	1.15	Positive		1	1.32	Exp	-0.82	Exp	99.4	Exp	-71.2	Exp	1.59	Exp	1.39	Pred	100.12
106	Hexyl salicylate	6259-76-3	1	27	27	0	3.9	1.4	2.65	Non/Minimal	1	NA	52.73	147.7	52.73	0	4000	4000	67.4	1.5	Negative		1	4.4	Pred	-3.97	Pred	298.25	Pred	67.3	Pred	-4.78	Pred	1.83	Pred	222.28
107	Kanamycin sulfate	70560-51-9	0	>200	>200	1	5.4	8.1	6.75	Low	0	NA	NA	1000	Inf	0	4000	4000	4000	1.09	Positive		1	-3.41	Pred	-1.47	Pred	349.22	Pred	194.36	Pred	-10.54	Pred	0.04	Pred	451.47
108	Methylmethacrylate	80-62-6	1	157	>200	1	36.7	10	23.35	Moderate	1	NA	479.72	1000	479.72	1	424.36	4000	4000	1.74	Positive		1	1.38	Exp	-0.82	Exp	100.5	Exp	-48	Exp	1.59	Exp	0.81	Pred	100.12
109	Neomycin sulphate	1405-10-3	0	>200	>200	0	-66.3	3.1	-31.6	Non/Minimal	1	NA	429.1	5000	429.1	0	4000	4000	4000	1.1	Positive		1	-3.22	Pred	-0.17	Pred	310.46	Pred	186.51	Pred	-7.48	Pred	-0.37	Pred	305.35
111	Benzalkonium chloride	8001-54-5	1	0.1	1	0	2.8	0	1.4	Non/Minimal	0	NA	NA	3	Inf	0	4000	4000	4.03	1.45	Positive		0	1.68	Pred	-5.94	Pred	384.54	Pred	241	Exp	-11.45	Exp	0.61	Pred	424.15
114	1-Butanol	71-36-3	0	>200	>200	0	0	1.2	0.6	Non/Minimal	0	NA	NA	1000	Inf	0	4000	4000	4000	1.15	Negative		0	0.88	Exp	-0.07	Exp	117.7	Exp	-89.8	Exp	0.83	Exp	1.03	Pred	74.12
116	Dextran	3371-50-4	0	>200	>200	1	14.2	20.8	17.5	Low	0	NA	NA	5000	Inf	0	4000	4000	4000	1.47	Positive		NA	-7.2	Pred	-0.85	Pred	856.6	Exp	205	Exp	-33.45	Exp	NA	NA	504.44
117	Diethyl phthalate	84-66-2	1	167	>200	0	0.8	0	0.4	Non/Minimal	1	NA	296.6	600	296.6	0	4000	4000	4000	1.07	Negative		0	2.42	Exp	-2.31	Exp	295	Exp	-40.5	Exp	-2.68	Exp	0.96	Pred	222.24
121	Glycerol/Glycerin	56-81-5	0	>200	>200	0	0	2.1	1.05	Non/Minimal	0	NA	NA	5000	Inf	0	4000	4000	4000	1.17	Negative		0	-1.76	Exp	1.04	Exp	290	Exp	18.2	Exp	-3.78	Exp	-0.5	Pred	92.09
124	Isopropanol	67-63-0	0	>200	>200	0	0	0.5	0.25	Non/Minimal	0	NA	NA	5000	Inf	0	4000	4000	4000	1.17	Negative		0	0.05	Exp	1.22	Exp	82.3	Exp	-89.5	Exp	1.66	Exp	-0.07	Pred	60.09
126	Methyl salicylate	119-36-8	0	>200	>200	0	0.3	1.6	0.95	Non/Minimal	0	NA	NA	542.4	Inf	0	4000	4000	4000	1.22	Negative		0	2.55	Exp	-1.31	Exp	222.9	Exp	-8	Exp	-1.47	Exp	0.99	Pred	152.15
127	Octanoic acid	124-07-2	1	59	>200	0	0	0.9	0.45	Non/Minimal	1	NA	158.7	359	158.7	0	4000	4000	4000	1.1	Negative		0	3.05	Exp	-2.26	Exp	239	Exp	16.3	Exp	-2.43	Exp	2.27	Pred	144.21
128	Propylene glycol	57-55-6	0	>200	>200	0	0	0.6	0.3	Non/Minimal	0	NA	NA	5000	Inf	0	4000	4000	4000	1.24	Negative		0	-0.92	Exp	1.12	Exp	187.6	Exp	-60	Exp	-0.89	Exp	-0.12	Pred	76.09
129	Propyl paraben	94-13-3	1	24	121	0	8.2	0	4.1	Non/Minimal	1	61.4	70.8	106.7	61.4	1	14.532	4000	813.17	9.7	Negative		0	3.04	Exp	-2.56	Exp	301	Exp	97	Exp	-3.26	Exp	-0.07	Pred	180.21
132	Tween 80	9005-65-6	1	9	>200	1	49.1	12.9	31	Moderate	0	NA	NA	5000	Inf	1	115.5	677.4	813.1	3.08	Positive		1	6.15	Pred	-5.17	Pred	432	Pred	61.76	Pred	-11.24	Pred	0.88	Pred	604.82
133	Vanillin	121-33-5	1	121	>200	0	3.2	0	1.6	Non/Minimal	0	NA	NA	650	Inf	0	4000	4000	4000	1.4	Positive		1	1.21	Exp	-1.14	Exp	285	Exp	81.5	Exp	-3.93	Exp	0.23	Pred	152.15
135	Anethole	104-46-1	1	>200	>200	0	0	9.6	4.8	Non/Minimal	1	NA	96.39	143.4	96.39	0	4000	4000	340.3	1.1	Positive	Yes	1	3.17	Pred	-3.13	Exp	234.5	Exp	21.33	Exp	-1.15	Exp	1.41	Pred	148.21
136	4-Aminobenzoic acid	150-13-0	0	>200	>200	0	10.7	0.4	5.55	Non/Minimal	0	NA	NA	1000	Inf	0	4000	4000	4000	1.21	Positive		0	0.83	Exp	-1.35	Exp	307.7	Exp	188.5	Exp	-3.56	Exp	0.19	Pred	137.14
137	Anisyl alcohol	105-13-5	0	>200	>200	1	35.5	100	67.75	High	1	822.2	NA	1000	822.2	0	4000	4000	4000	1.23	Positive		1	1.1	Exp	-1.03	Pred	259.1	Exp	25	Exp	-1.6	Pred	0.42	Pred	138.17
138	Benzyl benzoate	120-51-4	1	>200	>200	0	0.2	3	1.6	Non/Minimal	0	NA	NA	297.2	Inf	1	72.489	142.469	767.19	5.75	Positive		1	3.97	Exp	-4.14	Exp	323.5	Exp	21	Exp	-3.65	Exp	1.63	Pred	212.25
139	Benzyl salicylate	118-58-1	1	63	63	0	3.8	1.5	2.65	Non/Minimal	0	NA	NA	38	Inf	1	8.422	40.882	110.98	5.51	Positive		1	4.26	Pred	-3.67	Pred	320	Exp	130.5	Exp	-3.86	Pred	2.32	Pred	228.25
144	Citronellol	106-22-9	1	25	>200	1	14.4	0	7.2	Low	1	50.31	NA	92.6	50.31	0	4000	4000	375	1.39	Positive		1	3.91	Exp	-2.63	Pred	224.25	Exp	-50.05	Pred	-1.36	Exp	2.96	Pred	156.27
145	Diethanolamine	111-42-2	1	26	>200	0	5.9	2.2	4.05	Non/Minimal	1	1242.5	1280.9	2277	1242.5	0	4000	4000	4000	1	Negative		1	-1.43	Exp	0.98	Exp	268.8	Exp	28	Pred	-3.55	Exp	0.7	Pred	105.14
146	Hydrocortisone	50-23-7	0	>200	>200	1	39.1	82.9	61	High	0	NA	NA	500	Inf	1	912.2	1050.7	1559.9	32.21	Positive	Yes	0	1.61	Exp	-3.05	Exp	361.17	Pred	218.5	Exp	-9.13	Pred	1.64	Pred	362.47
147	(R)-(+)-Limonene	5989-27-5	1	30	>200	0	4.9	1.3	3.1	Non/Minimal	1	278	216.7	736.6	216.7	0	4000	4000	118.1	1.14	Positive		0	4.57	Exp	-4.1	Exp	176	Exp	-90	Exp	0.19	Exp	2.76	Pred	136.24
148	Pentachlorophenol	87-86-5	1	21	22	1	0	14.5	7.25	Low	1	NA	19.04	33.4	19.04	0	4000	4000	27.7	1	Negative		1	5.12	Exp	-4.28	Exp	309.5	Exp	174	Exp	-3.96	Exp	2.72	Exp	266.34
149	Phenoxyethanol	122-99-6	1	183	>200	1	11.4	25.4	18.4	Low	0	NA	NA	1000	Inf	0	4000	4000	4000	1.09	Negative		0	1.16	Exp	-0.71	Exp	250.5	Exp	14	Exp	-1.93	Exp	0.34	Pred	138.17
152	Triethanolamine	102-71-6	1	112	>200	0	0	3.1	1.55	Non/Minimal	1	1936.4	1718.3	4167	1718.3	0	4000	4000	4000	1.11	Negative		1	-1	Exp	1.25	Pred	335.4	Exp	20.5	Exp	-5.44	Exp	0.59	Exp	149.19
156	Diethyl toluamide	134-62-3	1	53	>200	0	6.7	0.6	3.65	Non/Minimal	0	NA	NA	492.3	Inf	0	4000	4000	1914	1.07	Negative		0	2.18	Exp	-2.32	Pred	290	Exp	45	Exp	-2.7	Exp	NA	NA	191.27
160	Phenol	108-95-2	1	22	100	1	15.4	0	7.7	Low	1	173	130.2	308.8	130.2	0	4000	4000	4000	1.3	Negative		0	1.46	Exp	-0.06	Exp	181.8	Exp	40.9	Exp	-0.46	Exp	1.24	Exp	94.11
163	Tocopherol	59-02-9	0	>200	>200	0	0	7.1	3.55	Non/Minimal	0	NA	NA	1000	Inf	1	114.6	4000	4000	2.09	Positive		1	6.91	Pred	-6.97	Pred	369.1	Pred	133.7	Pred	-9.97	Pred	2.81	Pred	430.71
164	Xylene	1330-20-7	0	>200	>200	0	9.7	0	4.85	Non/Minimal	1	NA	498.3	1000	498.3	0	4000	4000	1303	1.12	Negative		0	3.16	Exp	-3	Exp	138.5	Exp	-47	Exp	0.9	Exp	1.8	Pred	106.17
166	DMSO	67-68-5	0	>200	>200	0	0.4	1.2	0.8	Non/Minimal	1	NA	4894.52	5000	4894.52	0	4000	4000	4000	1.23	Negative		0	-1.35	Exp	1.11	Exp	189	Exp	18.5	Exp	-0.21	Exp	0.6	Exp	78.13
170	Benzaldehyde	100-52-7	1	87	175	0	7.2	0	3.6	Non/Minimal	1	300.3	259.9	488.4	259.9	1	443.13	4000	4000	2.28	Negative		0	1.48	Exp	-1.21	Exp	179	Exp	-26	Exp	0.1	Exp	-0.58	Pred	106.12
173	Isopropyl myristate	110-27-0	0	>200	>200	0	0.8	0	0.4	Non/Minimal	1	977.7	247.1	1000	247.1	0	4000	4000	384.8	1.2	Negative		0	8.49	Pred	-6.49	Pred	311.4	Pred	3	Exp	-4.03	Exp	3.13	Pred	270.46
185	Tetrachlorosalicylanilide	1154-59-2	1	2	2	1	36.8	9	22.9	Moderate	1	NA	2.98	6.3	2.98	1	1.187	2.063	11.07	4.84	Negative		1	5.87	Exp	-6.34	Exp	488.1	Exp	161	Exp	-9.52	Exp	1.6	Pred	351.02
191	Bisphenol A-diglycidyl ether	1675-54-3	1	9	23	1	42.5	1.1	21.8	Low	1	18.27	22.2	36	18.27	1	5.2	8.7	21.9	12.6	Positive		1	3.84	Exp	-5.69	Exp	421	Exp	12	Exp	-6.96	Exp	0.72	Pred	340.42
193	Glyceryl monothioglycolate	30618-84-9	1	6	81	1	0.6	18.6	9.6	Low	1	833.68	NA	921.1	833.68	1	158.7	272.6	534.1	53.4	Positive		1	-0.33	Pred	-0.07	Pred	325.46	Pred	6.08	Pred	-4.11	Pred	-1.27	Pred	166.19
196	"5-Methyl-2,3-hexanedione"	13706-86-0	1	55	110	1	25.8	7.5	16.65	Low	1	253.7	211.6	258.1	211.6	1	134.2	284	746.3	48.37	Positive		1	0.06	Exp	1.92	Exp	138	Exp	-16.7	Exp	0.94	Exp	1.47	Pred	128.17
197	Lyral	31906-04-4	1	6	24	1	39.4	3.4	21.4	Low	1	76	75.2	254.8	75.2	1	71.836	200.3	428.65	20.31	Positive		1	3.32	Exp	-3.06	Exp	307.1	Exp	-30	Exp	-4.07	Exp	1.91	Pred	210.32
202	Hexane	110-54-3	0	>200	>200	0	0	0	0	Non/Minimal	0	NA	NA	62.5	Inf	0	4000	4000	4000	1.14	Negative		0	3.9	Exp	-3.96	Exp	68.7	Exp	-95.3	Exp	2.18	Exp	1.93	Pred	86.18
301	Allyl phenoxyacetate	7493-74-5	0	> 200	> 200	0	0.61	4.08	2.345	Non/Minimal	0	1000	1000	1000	1000	1	404.94	4000	4000	1.85	Negative		1	2.51	Pred	-1.99	Pred	256.2	Pred	18	Pred	-2.43	Pred	0.89	Pred	192.21
302	p-t-Butyl-dihydrocinnamaldehyde (Bourgenol)	18127-01-0	1	11	27	1	14.57	0.61	7.59	Low	1	NA	27.16	46.4	27.16	0	4000	4000	67.73	0.74	Positive		1	3.88	Pred	-2.67	Pred	241.15	Pred	31.27	Pred	-1.29	Pred	1.71	Pred	190.29
303	Cinnamyl nitrile	1885-38-7	0	> 200	> 200	0	4.04	0	2.02	Non/Minimal	1	154.96	NA	290	154.96	1	349.45	4000	4000	1.85	Negative		1	1.96	Exp	-2.22	Pred	263.8	Exp	22	Exp	-2.3	Pred	0.72	Pred	129.16
304	Dibenzyl ether	103-50-4	0	> 200	> 200	0	11.3	0	5.65	Non/Minimal	1	NA	65.83	150	65.83	1	37.78	1135.66	244	3.37	Negative		0	3.31	Exp	-3.7	Exp	298	Exp	3.6	Exp	-2.99	Exp	2.43	Exp	198.26
305	2-Hexylidene cyclopentanone	17373-89-6	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	Inf	1	14	32.29	96.49	15.86	Positive		1	3.57	Pred	-2.85	Pred	223.59	Pred	8.03	Pred	-1.35	Pred	0.4	Pred	166.26
306	Isocyclocitral	1335-66-6	0	> 200	> 200	1	15.91	42.36	29.135	Moderate	1	NA	120.74	143.5	120.74	0	4000	4000	4000	1.34	Positive		1	3.59	Pred	-2.97	Pred	212.68	Pred	-16.15	Pred	-1.59	Pred	1.76	Pred	152.24
307	Isocyclogeraniol	68527-77-5	0	> 200	> 200	0	4.04	0	2.02	Non/Minimal	1	NA	104.8	654	104.8	0	4000	4000	797.8	1.14	Negative		1	3.62	Pred	-3.01	Pred	224.81	Pred	-9.89	Pred	-1.37	Pred	2.75	Pred	154.25
308	Jasmine Absolute (Grandiflorum)	8022-96-6; 8024-43-9; 90045-94-6; 84776-64-7	1	35	> 200	1	16.97	NA	16.97	Low	1	1000	184	1000	184	1	13.3	4000	162.6	2.78	na		NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
309	Jasmine Absolute (Sambac)	91770-14-8	1	45	115	0	1.36	0.65	1.005	Non/Minimal	1	1000	49.4	1000	49.4	1	21.7	4000	187.9	3.01	na		NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
310	"?, ? 3-Trimethyl benzenepropanol"	103694-68-4	1	66	> 200	0	0.14	1.43	0.785	Non/Minimal	1	NA	53.2	186	53.2	1	115.62	4000	629.32	2.41	Negative		0	2.96	Pred	-2.44	Pred	248.31	Pred	9.48	Pred	-1.58	Pred	1.01	Pred	178.27
311	Menthadiene-7-methyl formate	68683-20-5	NA	NA	NA	1	8.76	8.25	8.505	Low	1	1000	357.1	1000	357.1	1	81.94	2000	327.92	1.83	Positive		0	3.67	Pred	-2.73	Pred	209.83	Pred	-27.84	Pred	-0.41	Pred	1.43	Pred	194.27
312	4-Methoxy-?-methyl benzenpropanal	5462-06-6	1	12	30	0	8.96	0	4.48	Non/Minimal	1	71	83.46	139	71	1	54.25	198.28	1186.41	18.38	Positive		1	2.42	Pred	-2.36	Pred	249.5	Pred	25.13	Pred	-0.94	Pred	0.88	Pred	178.23
313	"?-Methyl-1,3-benzodioxole- 5-propionaldehyde"	1205-17-0	1	11	35	1	44.85	3.74	24.295	Moderate	1	93.05	121.93	154	93.05	1	77.71	264.41	710.36	9.89	Positive		0	2.64	Pred	-2.21	Pred	259.5	Pred	48.03	Pred	-1.87	Pred	1.37	Pred	192.21
314	"6-Methyl-3,5-heptadien-2-one"	1604-28-0	1	21	101	1	21.52	3.09	12.305	Low	1	NA	54.4	164	54.4	1	60.48	221.9	1520.44	435.04	Positive		1	1.53	Pred	-1.04	Pred	170.72	Pred	7.01	Pred	0.12	Pred	-0.88	Pred	124.18
315	?-iso-Methylionone	127-51-5	1	23	37	0	5.38	0.41	2.895	Non/Minimal	1	NA	52.47	62.3	52.47	0	4000	4000	60.03	1.03	Positive		1	3.26	Pred	-2.49	Pred	224.03	Pred	15.27	Pred	-1.08	Pred	2.08	Pred	206.33
317	OTNE	54464-57-2	0	> 200	> 200	1	84.84	0.02	42.43	Moderate	1	NA	21.08	33.2	21.08	0	4000	4000	33.01	1.32	Positive		1	3.96	Pred	-3.51	Pred	282.95	Pred	46.28	Pred	-2.44	Pred	1.92	Pred	234.38
318	Oakmoss	90028-68-5	0	> 200	62	1	100	47.2	73.6	High	1	1000	47.69	82.5	47.69	1	7.66	26.39	43.21	3.36	na		NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
319	Treemoss	90028-67-4	1	9	27	1	100	20.94	60.47	High	1	NA	44.37	49	44.37	1	1.99	5.56	20.29	14.56	na		NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
320	Tea Leaf Absolute	84650-60-2	0	> 200	> 200	1	100	59.57	79.785	High	1	NA	51.9	254	51.9	0	200	400	400	2.13	na		NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
321	Ylang Ylang	8006-81-3; 68606-83-7;83863-30-3	1	23	73	0	10.95	0	5.475	Non/Minimal	1	NA	28.33	55.5	28.33	1	4.95	400	10.15	1.96	na		1	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
322	Benzyl Alcohol	100-51-6	1	176	> 200	0	0	0	0	Non/Minimal	1	766.6	1000	1000	766.6	0	4000	4000	4000	1.23	Negative		0	1.1	Exp	-0.43	Exp	205.3	Exp	-15.2	Exp	-1.02	Exp	0.51	Pred	108.14
323	Benzyl Cinnamate	103-41-3	1	177	> 200	0	2.18	3.24	2.71	Non/Minimal	0	NA	NA	1000	Inf	1	10.98	38.23	4000	8.66	Positive		1	4.17	Pred	-5.13	Pred	350	Exp	39	Exp	-5	Exp	2.28	Pred	238.29
324	trans-2-Hexenal	6728-26-3	1	4	51	1	97.9	3.6	50.75	High	1	6	5.7	18.9	5.7	1	83.36	374.57	802.78	85.37	Positive		1	2.09	Pred	-0.78	Pred	146.5	Exp	-26.06	Pred	0.89	Pred	1.64	Pred	98.14
325	p-Isobutyl-?-methyl hydrocinnamaldehdye	6658-48-6	1	40	73	0	2.73	0	1.365	Non/Minimal	1	NA	71.8	256	71.8	0	2000	2000	86.1	1.03	Positive		1	3.67	Pred	-3.09	Pred	222.96	Pred	8.33	Pred	-1.1	Pred	1.23	Pred	204.31
326	"p-Mentha-1,8-dien-7-al"	2111-75-3	0	47	41	1	31.87	13.8	22.835	Moderate	1	55.2	55.2	79.5	55.2	1	16.64	61.85	355.62	295.58	Positive		1	2.41	Pred	-1.91	Pred	240	Exp	6.99	Pred	-0.72	Pred	1.35	Pred	150.22
327	?-Methyl cinnamic aldehyde	101-39-3	1	9	> 200	1	10.4	28.8	19.6	Low	1	40.3	70.16	139	40.3	1	41.27	139.93	1190.75	138.83	Positive		1	2.63	Pred	-1.86	Pred	251.6	Exp	43.72	Pred	-1.82	Exp	0.48	Pred	146.19
328	Methyl 2-nonynoate (Methyl octine carbonate)	111-80-8	1	18	105	1	100	3.2	51.6	High	1	91.8	NA	191.7	91.8	1	1.8	26.7	121.87	33.06	Positive		1	4.31	Pred	-2.7	Pred	235.63	Pred	-49.89	Pred	-0.91	Pred	1.06	Pred	168.24
329	2-Methoxy-4-methylphenol	93-51-6	1	13	159	0	0	11.5	5.75	Non/Minimal	1	30.8	207.4	280	30.8	0	4000	4000	4000	1.02	Positive		1	1.9	Pred	-1.39	Pred	221	Exp	5.5	Exp	-1.36	Pred	0.64	Pred	138.17
330	Phenylacetaldehyde	122-78-1	1	7	18	1	60.7	22.63	41.665	Moderate	1	11.5	13.4	27	11.5	1	28.54	69.03	116.24	11.29	Positive		1	1.78	Exp	-1.24	Pred	195	Exp	33.5	Exp	-0.41	Exp	1.32	Pred	120.15
331	3-Propylidenephthalide	17369-59-4	1	29	> 200	1	14.3	30.6	22.45	Low	1	31.2	55.6	113	31.2	0	4000	4000	717.4	1.1	Negative		1	2.07	Pred	-1.91	Pred	273.87	Pred	37.67	Pred	-2.88	Pred	0.66	Pred	174.2