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:	1547
	Name:	1,3,6-trinitropyrene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,3,6-Trinitropyrene The representation of nitro groups was fixed
	Labels:
	CAS:	75321-19-6
	InChi Code:	InChI=1S/C16H7N3O6/c20-17(21)12-6-2-8-1-3-10-13(18(22)23)7-14(19(24)25)11-5-4-9(12)15(8)16(10)11/h1-7H

Properties

M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)

Value	Source or prediction
3.87	experimental value
4.1781	Tab2.Model_8: NitroPAH TA100 without S9 (Training set)

Links to External Resources

Link	Resource description
DTXSID2075267	US EPA CompTox Dashboard