Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XXX18AU0Z3
EPA CompTox DTXSID30220097

Structure

InChI Key SXINBFXPADXIEY-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(o1)C=O
InChI
InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3N1O4
Molecular Weight 141.01
AlogP 1.0
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 73.35
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 698-63-5
NORMAN SUSDAT
FDA SRS XXX18AU0Z3
PubChem 12774
ChemSpider 12249.0