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: | 1648 | |
|---|---|---|
| Name: | (4S)-2-methylpentane-2,4-diol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Methyl-2,4-pentanediol | |
| Labels: | ||
| CAS: | 107-41-5 | |
| InChi Code: | InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 1.04 |
experimental value |
| 2.8121 |
Tab2.Model_1: P. promelas LC50 (Training set) |