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: | 1558 | |
|---|---|---|
| Name: | 1-nitropyrene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1-Nitropyrene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 5522-43-0 | |
| InChi Code: | InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H |
Properties
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| 2.17 |
experimental value |
| 2.8779 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6020983 | US EPA CompTox Dashboard |