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: | 1627 | |
|---|---|---|
| Name: | (2R)-2-methylbutanal | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Methylbutyraldehyde | |
| Labels: | ||
| CAS: | 96-17-3 | |
| InChi Code: | InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.94 |
experimental value |
| 2.8916 |
Tab2.Model_1: P. promelas LC50 (Training set) |