Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DGO9NPX8LS
EPA CompTox DTXSID7066805

Structure

InChI Key VRHAQNTWKSVEEC-UHFFFAOYSA-N
Smiles CCOC(=O)N1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9N1O4
Molecular Weight 219.05
AlogP 1.44
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 63.68
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22509-74-6
NORMAN SUSDAT
FDA SRS DGO9NPX8LS
PubChem 31187
ChemSpider 28929.0