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: | 1690 | |
|---|---|---|
| Name: | (2R)-2-phenylbut-3-yn-2-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Phenyl-3-butyn-2-ol | |
| Labels: | ||
| CAS: | 127-66-2 | |
| InChi Code: | InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3/t10-/m1/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.11 |
experimental value |
| 3.9728 |
Tab2.Model_1: P. promelas LC50 (Training set) |