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) |