Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H23CZQ62HC
EPA CompTox DTXSID7060960

Structure

InChI Key JFOIBTLTZWOAIC-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(OC(=O)C(F)(F)F)cc1
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4F3N1O4
Molecular Weight 235.01
AlogP 2.06
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 658-78-6
NORMAN SUSDAT
FDA SRS H23CZQ62HC
PubChem 69569
ChemSpider 6619.0