Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L54H5WG7HG
EPA CompTox DTXSID70192441

Structure

InChI Key KJCVCRCYCOWPFY-UHFFFAOYSA-N
Smiles COC(=O)c1c(F)cc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H6FNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6F1N1O4
Molecular Weight 199.03
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 392-09-6
NORMAN SUSDAT
FDA SRS L54H5WG7HG
PubChem 3013872
ChemSpider 2282443.0