Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9SQ89QGV7G
EPA CompTox DTXSID7059484

Structure

InChI Key AUCRWWWSFGZHBK-UHFFFAOYSA-N
Smiles CCOc1cc(c(OCC)cc1)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO4/c1-3-14-8-5-6-10(15-4-2)9(7-8)11(12)13/h5-7H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O4
Molecular Weight 211.08
AlogP 2.39
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 61.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 119-23-3
NORMAN SUSDAT
FDA SRS 9SQ89QGV7G
PubChem 67064
ChemSpider 60415.0