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:	1877
	Name:	1-nitro-3-(trifluoromethyl)benzene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-Nitrobenzotrifluoride The representation of nitro groups was fixed
	Labels:
	CAS:	98-46-4
	InChi Code:	InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H

Properties

M12.pLC50: Acute inhalation toxicity in mice as log(1/LC50) [-log(mmol/m^3)] i

Value	Source or prediction
5.337	experimental value
5.2712	Tab2.Model_12: PFC inal. mouse LC50 (Training set)

M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i

Value	Source or prediction
5.3418	experimental value
5.6736	Tab2.Model_13: PFC inal. rat LC50 (Training set)

Links to External Resources

Link	Resource description
DTXSID9025794	US EPA CompTox Dashboard