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: | 1549 | |
|---|---|---|
| Name: | 1,3-dinitropyrene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,3-Dinitropyrene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 75321-20-9 | |
| InChi Code: | InChI=1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H |
Properties
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| 4.63 |
experimental value |
| 3.9731 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5074975 | US EPA CompTox Dashboard |