10967/177 - QDB Compounds

QsarDB Repository

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:1979
Name:4,6,7-trifluoro-5-methoxy-2-(trifluoromethyl)-1H-1,3-benzodiazole
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 5-Methoxy-4,6,7-trifluoro-2-(trifluoromethyl)benzimidazole
Labels:
CAS:89427-30-5
InChi Code:InChI=1S/C9H4F6N2O/c1-18-7-3(11)2(10)5-6(4(7)12)17-8(16-5)9(13,14)15/h1H3,(H,16,17)

Properties

M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i

ValueSource or prediction
4.97

experimental value

5.0986

Tab2.Model_14: PFC oral rat LD50 (Training set)