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: | 1781 | |
|---|---|---|
| Name: | (3S)-3,4-dimethylpent-1-yn-3-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,4-Dimethyl-1-pentyn-3-ol | |
| Labels: | ||
| CAS: | 1482-15-1 | |
| InChi Code: | InChI=1S/C7H12O/c1-5-7(4,8)6(2)3/h1,6,8H,2-4H3/t7-/m1/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 2.74 |
experimental value |
| 3.0531 |
Tab2.Model_1: P. promelas LC50 (Training set) |