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:	1857
	Name:	(3S)-3,6-dimethylhept-1-yn-3-ol
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,6-Dimethyl-1-heptyn-3-ol
	Labels:
	CAS:	19549-98-5
	InChi Code:	InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3/t9-/m1/s1

Properties

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

Value	Source or prediction
3.46	experimental value
3.8411	Tab2.Model_1: P. promelas LC50 (Training set)