Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40174294

Structure

InChI Key SCCDPJHRMIEZGA-UHFFFAOYSA-N
Smiles CCCOc1ccc(NC(=O)C)c(c1)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O4/c1-3-6-17-9-4-5-10(12-8(2)14)11(7-9)13(15)16/h4-5,7H,3,6H2,1-2H3,(H,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N2O4
Molecular Weight 238.1
AlogP 2.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 84.96
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 20367-33-3
NORMAN SUSDAT
PubChem 88511
ChemSpider 79862.0