Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9WDU77RBH9
EPA CompTox DTXSID4060076

Structure

InChI Key KVZUCOGWKYOPID-UHFFFAOYSA-N
Smiles COc1cc(OC)c(OC)cc1C(=O)[O-]
InChI
InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O5
Molecular Weight 212.07
AlogP 1.41
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.99
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 490-64-2
NORMAN SUSDAT
FDA SRS 9WDU77RBH9
PubChem 10276
ChemSpider 9856.0