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: | 1581 | |
|---|---|---|
| Name: | 1,3,6,8-tetranitropyrene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,3,6,8-Tetranitropyrene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 28767-61-5 | |
| InChi Code: | InChI=1S/C16H6N4O8/c21-17(22)11-5-13(19(25)26)9-3-4-10-14(20(27)28)6-12(18(23)24)8-2-1-7(11)15(9)16(8)10/h1-6H |
Properties
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| 3.18 |
experimental value |
| 4.3831 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6075223 | US EPA CompTox Dashboard |