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: | 383 | |
|---|---|---|
| Name: | 1,4-dimethyl 2-nitrobenzene-1,4-dicarboxylate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dimethyl nitroterephthalate The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 5292-45-5 | |
| InChi Code: | InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.56 |
experimental value |
| 4.2893 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.56 |
experimental value |
| 1.3171 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |