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:	1568
	Name:	1-methyl-3,5-dinitrobenzene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,5-Dinitrotoluene The representation of nitro groups was fixed
	Labels:
	CAS:	618-85-9
	InChi Code:	InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3

Properties

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

Value	Source or prediction
-0.72	experimental value
-0.089	Tab2.Model_8: NitroPAH TA100 without S9 (Training set)

Links to External Resources

Link	Resource description
DTXSID40210803	US EPA CompTox Dashboard