Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T6EKB9V2O2
EPA CompTox DTXSID40204060

Structure

InChI Key HSJFYRYGGKLQBT-UHFFFAOYSA-N
Smiles COc1ccccc1OC(=O)c1c(OC(=O)C)cccc1
InChI
InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O5
Molecular Weight 286.08
AlogP 2.84
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.83
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 55482-89-8
NORMAN SUSDAT
FDA SRS T6EKB9V2O2
PubChem 68749
ChemSpider 61994.0