Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NN9BZF8WYA
EPA CompTox DTXSID30151998

Structure

InChI Key CFPIGEXZPWTNOR-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Cl)cc1C(F)(F)F
InChI
InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl1F3N1O2
Molecular Weight 224.98
AlogP 3.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 118-83-2
NORMAN SUSDAT
FDA SRS NN9BZF8WYA
PubChem 67052
ChemSpider 60403.0