Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00210182

Structure

InChI Key XFJQZDADXNOFTQ-UHFFFAOYSA-N
Smiles CCOC(=O)CCc1cc(OC)c(O)cc1
InChI
InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O4
Molecular Weight 224.1
AlogP 1.9
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 55.76
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 61292-90-8
NORMAN SUSDAT
PubChem 123548
ChemSpider 110142.0