Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40233512

Structure

InChI Key OYECIKAJRJDBLD-UHFFFAOYSA-N
Smiles COC(=O)CC(=O)Nc1ccc(OC)cc1
InChI
InChI=1S/C11H13NO4/c1-15-9-5-3-8(4-6-9)12-10(13)7-11(14)16-2/h3-6H,7H2,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N1O4
Molecular Weight 223.08
AlogP 1.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.63
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84522-11-2
NORMAN SUSDAT
PubChem 3019923
ChemSpider 2286959.0