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:1631
Name:N,N,4-trimethylaniline
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: N,N-Dimethyl-p-toluidine
Labels:
CAS:99-97-8
InChi Code:InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3

Properties

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

ValueSource or prediction
3.44

experimental value

3.5625

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

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