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:1803
Name:dodecanenitrile
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: n-Undecyl cyanide
Labels:
CAS:2437-25-4
InChi Code:InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3

Properties

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

ValueSource or prediction
5.63

experimental value

5.5371

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

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