Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4XLZ3PX3W9
EPA CompTox DTXSID90192645

Structure

InChI Key KKAFVHUJZPVWND-UHFFFAOYSA-N
Smiles O=CC1=CC(F)=CC=C1[N+](=O)[O-]
InChI
InChI=1/C7H4FNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5FNO3
Molecular Weight 169.02
AlogP 1.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 395-81-3
NORMAN SUSDAT
FDA SRS 4XLZ3PX3W9
PubChem 587090