Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NJJ25B6JXT
EPA CompTox DTXSID60209855

Structure

InChI Key CPNMAYYYYSWTIV-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-5-3-4-6-8(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 610-34-4
NORMAN SUSDAT
FDA SRS NJJ25B6JXT
PubChem 69123
ChemSpider 62340.0