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:1761
Name:(3R)-oct-1-yn-3-ol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Octyn-3-ol
Labels:
CAS:818-72-4
InChi Code:InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3/t8-/m0/s1

Properties

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

ValueSource or prediction
5.49

experimental value

3.8918

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