Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 27ZN24954J
EPA CompTox DTXSID30177193

Structure

InChI Key AUQBBDWDLJSKMI-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=C(F)C=C(F)C1
InChI
InChI=1/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4F2NO2
Molecular Weight 159.01
AlogP 1.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2265-94-3
NORMAN SUSDAT
FDA SRS 27ZN24954J
PubChem 75272