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:	709
	Name:	1,3,5-trinitrobenzene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,3,5-Trinitrobenzene The representation of nitro groups was fixed
	Labels:
	CAS:	99-35-4
	InChi Code:	InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

Properties

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

Value	Source or prediction
1.3	experimental value
2.4198	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
0.72	experimental value
-0.3454	Tab2.Model_8: NitroPAH TA100 without S9 (Training set)

Links to External Resources

Link	Resource description
DTXSID6021406	US EPA CompTox Dashboard