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:1668
Name:heptan-1-amine
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Heptylamine
Labels:
CAS:111-68-2
InChi Code:InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3

Properties

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

ValueSource or prediction
3.72

experimental value

3.4837

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

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