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: | 1815 | |
|---|---|---|
| Name: | (2R,3S)-2,3-dimethylpentanal | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,3 -Dimethylvaleraldehyde | |
| Labels: | ||
| CAS: | 3944-76-1 | |
| InChi Code: | InChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3/t6-,7-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.85 |
experimental value |
| 3.4538 |
Tab2.Model_1: P. promelas LC50 (Training set) |