Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5G117T0TJZ
EPA CompTox DTXSID9045267

Structure

InChI Key HSMPDPBYAYSOBC-UHFFFAOYSA-N
Smiles COc1c2ccoc2c(OC)c2oc(C)cc(=O)c12
InChI
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O5
Molecular Weight 260.07
AlogP 2.86
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 61.81
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 82-02-0
NORMAN SUSDAT
FDA SRS 5G117T0TJZ
PubChem 3828
ChemSpider 3696.0