Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1978 | |
|---|---|---|
| Name: | 4,6-dibromo-5,7-difluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 5,7-Dibromo-4,6-difluoro-2-(trifluoromethyl)benzimidazole | |
| Labels: | ||
| CAS: | 89427-28-1 | |
| InChi Code: | InChI=1S/C8HBr2F5N2/c9-1-3(11)2(10)5-6(4(1)12)17-7(16-5)8(13,14)15/h(H,16,17) |
Properties
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 4.72 |
experimental value |
| 4.9922 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |