Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 68D3YD7DF4
EPA CompTox DTXSID70177798

Structure

InChI Key KWVHOBYJXDKIPL-UHFFFAOYSA-N
Smiles OCc1cc(c(CO)cc1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO4/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,10-11H,4-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N1O4
Molecular Weight 183.05
AlogP 0.58
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 83.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 23222-97-1
NORMAN SUSDAT
FDA SRS 68D3YD7DF4
PubChem 90035
ChemSpider 81279.0