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

Structure

InChI Key PQIWJWWULVHOAA-UHFFFAOYSA-N
Smiles COCCc1ccc(OCC(O)C(O)=O)cc1
InChI
InChI=1S/C12H16O5/c1-16-7-6-9-2-4-10(5-3-9)17-8-11(13)12(14)15/h2-5,11,13H,6-8H2,1H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O5
Molecular Weight 240.1
AlogP 0.7
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 75.99
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 56392-15-5
NORMAN SUSDAT
PubChem 3043944
ChemSpider 2306891.0