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:1718
Name:tert-butyl acetate
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Tert-butyl acetate
Labels:
CAS:540-88-5
InChi Code:InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3

Properties

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

ValueSource or prediction
2.55

experimental value

2.5329

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

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