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: | 541 | |
|---|---|---|
| Name: | 1-methyl-2,4-dinitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,4-Dinitrotoluene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 121-14-2 | |
| InChi Code: | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.88 |
experimental value |
| 4.5523 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.44468 |
experimental value |
| -0.5139 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.224174539 |
experimental value |
| -0.2871 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| -1.29 |
experimental value |
| -0.1293 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020529 | US EPA CompTox Dashboard |