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:	712
	Name:	ethyl 4-nitrobenzoate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Ethyl 4-nitrobenzoate The representation of nitro groups was fixed
	Labels:
	CAS:	99-77-4
	InChi Code:	InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3

Properties

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

Value	Source or prediction
2.48	experimental value
2.0265	Tab2.Model_2: logKoc (Training set)

Links to External Resources

Link	Resource description
DTXSID1052666	US EPA CompTox Dashboard