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:501
Name:4-methylpyridine
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Picoline
Labels:
CAS:108-89-4
InChi Code:InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

ValueSource or prediction
2.36

experimental value

2.8875

Tab2.Model_1: P. promelas LC50 (Training set)

M3.GHLI: Global half-life index i

ValueSource or prediction
0.94443

experimental value

0.1468

Tab2.Model_3: Global half-life index (Training set)

Links to External Resources