Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1OCH6Y8NAR
EPA CompTox DTXSID1052666

Structure

InChI Key PHWSCBWNPZDYRI-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O4
Molecular Weight 195.05
AlogP 1.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 99-77-4
NORMAN SUSDAT
FDA SRS 1OCH6Y8NAR
PubChem 7457
ChemSpider 7177.0