Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20226967

Structure

InChI Key IEWAWTZSMBMRPL-UHFFFAOYSA-N
Smiles CCOC(=O)CN(Cc1ccccc1)C=O
InChI
InChI=1S/C12H15NO3/c1-2-16-12(15)9-13(10-14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1O3
Molecular Weight 221.11
AlogP 1.21
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 46.61
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 76075-07-5
NORMAN SUSDAT
PubChem 94962
ChemSpider 85683.0