Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UWP97MS7EU
EPA CompTox DTXSID5060691

Structure

InChI Key AXLYJLKKPUICKV-UHFFFAOYSA-N
Smiles COC(=O)c1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O4
Molecular Weight 181.04
AlogP 1.38
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 618-95-1
NORMAN SUSDAT
FDA SRS UWP97MS7EU
PubChem 69260
ChemSpider 62472.0