Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60167663

Structure

InChI Key RBUSDPZPBBBAKR-UHFFFAOYSA-N
Smiles CCOC(=O)c1cc2c([nH]1)cc(OC)c(OC)c2
InChI
InChI=1S/C13H15NO4/c1-4-18-13(15)10-5-8-6-11(16-2)12(17-3)7-9(8)14-10/h5-7,14H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N1O4
Molecular Weight 249.1
AlogP 2.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 60.55
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 16382-18-6
NORMAN SUSDAT
PubChem 85385
ChemSpider 77008.0