Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for acute oral toxicity of benzene derivatives - Acute Toxic Class Method. Q13-42-0029. Molcode Ltd., 2009.

57 compounds | Property pLD50: Mouse oral toxicity as log(1/LD50) [M]

ID	Name	pLD50	Details
1	Benzene, 1-chloro-4-nitro-	2.574	View
2	Benzene, 1-(chloromethyl)-4-nitro-	1.977	View
3	Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-	2.322	View
4	Benzene, 1-chloro-3-nitro-	2.574	View
5	Benzenamine, 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)-	2.24	View
6	1,3-Benzenediamine, N1,N1-diethyl-2,6-dinitro-4-(trifluoromethyl)-	2.031	View
7	Benzene, 1,4-dichloro-2-(trifluoromethyl)-	1.662	View
8	Benzene, 2,4-dichloro-1-(trifluoromethyl)-	2	View
9	Benzeneethanamine, N-ethyl-alpha-methyl-3-(trifluoromethyl)-, (S)-	3.304	View
10	Benzene, 1,5-difluoro-2,4-dinitro-	3.611	View
11	Benzene, 1,2-dichloro-4-(trifluoromethyl)-	1.871	View
12	Benzene, 1-chloro-2,3,4,5,6-pentafluoro-	1.607	View
13	Benzene, (1,1,2,2-tetrafluoroethoxy)-	1.589	View
14	Benzene, 1,2,3,4,5-pentafluoro-	1.925	View
15	1,3-Benzenediamine, 5-(trifluoromethyl)-	2.666	View
16	Benzenamine, 4-fluoro-	2.426	View
17	Benzene, 1-bromo-2-(trifluoromethyl)-	1.918	View
18	Benzene, 2-chloro-1,3-dinitro-5-(trifluoromethyl)-	2.464	View
19	Benzenemethanol, 3-amino-alpha-methyl-5-(trifluoromethyl)-	2.368	View
20	Benzenemethanol, 2,3,4,5,6-pentafluoro-	2.343	View
21	Benzene, 2,4-difluoro-1-nitro-	2.901	View
22	Benzeneethanamine, N-ethyl-alpha-methyl-3-(trifluoromethyl)-	3.25	View
23	Benzene, 1-bromo-4-fluoro-	1.812	View
24	Phenol, 2,4-dinitro-	3.788	View
25	Phenol, 2,3,4,6-tetrachloro-	3.219	View
26	Phenol, 4-chloro-3-methyl-	1.892	View
27	1,3-Benzenediamine, 4-(1,1,2,2-tetrafluoroethoxy)-	2.321	View
28	Benzoic acid, 4-nitro-	1.931	View
29	Benzene, 1,4-bis(trichloromethyl)-	1.99	View
30	Benzoic acid, 4-chloro-	2.127	View
31	Benzene, 1,2,3,4,5-pentachloro-6-nitro-	2.429	View
32	Benzeneacetic acid, 2,3,6-trichloro-	2.129	View
33	Phenol, 2,3,4,5,6-pentachloro-	3.994	View
34	Phenol, 4-chloro-3,5-dimethyl-	1.612	View
35	Benzene, 1-methyl-2-nitro-	2.187	View
36	Benzene, 1-chloro-2-methyl-	1.511	View
37	Benzene, 1,2-dichloro-	2.468	View
38	Benzenamine, 4-chloro-2-methyl-	2.127	View
39	Benzene, 2,4-dichloro-1-methyl-	1.827	View
40	Benzenamine, 3-chloro-4-methyl-	1.975	View
41	Benzenamine, 5-chloro-2-methyl-	2.485	View
42	Benzenamine, 2,5-dichloro-	2.005	View
43	1,3-Benzenediol, 4-chloro-	2.593	View
44	Benzene, 1,2,4,5-tetrachloro-	2.158	View
45	Benzene, 1-chloro-2,4-dinitro-	2.5	View
46	Benzene, (trichloromethyl)-	1.513	View
47	Benzene, (trifluoromethyl)-	0.989	View
48	Benzenamine, 3-(trifluoromethyl)-	2.526	View
49	Benzene, 1-nitro-3-(trifluoromethyl)-	2.496	View
50	Benzene, 1-chloro-4-(trifluoromethyl)-	1.143	View
51	Benzene, nitro-	2.547	View
52	Benzene, 1,2-dichloro-4-nitro-	2.304	View
53	Benzene, 1,2,3-trichloro-	1.996	View
54	Benzene, 1-chloro-2-nitro-	2.769	View
55	Benzene, 1,4-dichloro-2-nitro-	2.283	View
56	Benzaldehyde, 2-chloro-	1.813	View
57	Benzenamine, 3,4-dichloro-	2.473	View

Bibliography

Toropov, A. A.; Rasulev, B. F.; Leszczynski, J. QSAR modeling of acute toxicity by balance of correlations. Bioorganic & Medicinal Chemistry 2008, 16, 5999–6008. https://doi.org/10.1016/j.bmc.2008.04.055

10967/226 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for acute oral toxicity of benzene derivatives - Acute Toxic Class Method. Q13-42-0029. Molcode Ltd., 2009.

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