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: | 1721 | |
|---|---|---|
| Name: | 2-nitrobenzaldehyde | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Nitrobenzaldehyde The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 555-16-8 | |
| InChi Code: | InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.18 |
experimental value |
| 3.8053 |
Tab2.Model_1: P. promelas LC50 (Training set) |