Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068220

Structure

InChI Key YBYLSOVTGVAJDY-UHFFFAOYSA-N
Smiles CCOC(=O)C(=O)c1ccc(OC)c(OC)c1
InChI
InChI=1S/C12H14O5/c1-4-17-12(14)11(13)8-5-6-9(15-2)10(7-8)16-3/h5-7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O5
Molecular Weight 238.08
AlogP 1.45
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 61.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 40233-98-5
NORMAN SUSDAT
PubChem 170290
ChemSpider 148897.0