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

Structure

InChI Key JGSSWWVFPVCZCM-UHFFFAOYSA-N
Smiles O=C(O)C=CC(=O)C=1C(OC)=CC(OC)=CC1OC
InChI
InChI=1/C13H14O6/c1-17-8-6-10(18-2)13(11(7-8)19-3)9(14)4-5-12(15)16/h4-7H,1-3H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14O6
Molecular Weight 266.08
AlogP 1.54
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 82.06
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 94201-96-4
NORMAN SUSDAT
PubChem 3024015