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:	757
	Name:	2-methyl-1,3,5-trinitrobenzene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,4,6-Trinitrotoluene The representation of nitro groups was fixed
	Labels:
	CAS:	118-96-7
	InChi Code:	InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

Value	Source or prediction
2.72	experimental value
2.6184	Tab2.Model_2: logKoc (Training set)

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

Value	Source or prediction
0.16	experimental value
0.3406	Tab2.Model_8: NitroPAH TA100 without S9 (Training set)

Links to External Resources

Link	Resource description
DTXSID7024372	US EPA CompTox Dashboard