Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 363M63697T
EPA CompTox DTXSID90152643

Structure

InChI Key DVTGVOHTTDVRJF-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O4
Molecular Weight 223.08
AlogP 2.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 69.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 120-48-9
NORMAN SUSDAT
FDA SRS 363M63697T
PubChem 67121
ChemSpider 60469.0