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: | 1686 | |
|---|---|---|
| Name: | (2S)-2-methylpentanal | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Methylvaleraldehyde | |
| Labels: | ||
| CAS: | 123-15-9 | |
| InChi Code: | InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.73 |
experimental value |
| 3.2645 |
Tab2.Model_1: P. promelas LC50 (Training set) |