Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60179842

Structure

InChI Key ZCYXGVJUZBKJAI-UHFFFAOYSA-N
Smiles COc1cc(CCC(=O)O)cc(OC)c1OC
InChI
InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O5
Molecular Weight 240.1
AlogP 1.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 64.99
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 25173-72-2
NORMAN SUSDAT
PubChem 64860
ChemSpider 58390.0