Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q71XPQ6R29
EPA CompTox DTXSID3046405

Structure

InChI Key ORUJFMPWKPVXLZ-UHFFFAOYSA-N
Smiles COc1c(OC(=O)Oc2c(OC)cccc2)cccc1
InChI
InChI=1S/C15H14O5/c1-17-11-7-3-5-9-13(11)19-15(16)20-14-10-6-4-8-12(14)18-2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O5
Molecular Weight 274.08
AlogP 3.28
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 53.99
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 553-17-3
NORMAN SUSDAT
FDA SRS Q71XPQ6R29
PubChem 11104
ChemSpider 10633.0