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

Structure

InChI Key CDCQKYGCIPUMCF-UHFFFAOYSA-N
Smiles COC(CC(=O)OC)c1ccc(OC)cc1
InChI
InChI=1S/C12H16O4/c1-14-10-6-4-9(5-7-10)11(15-2)8-12(13)16-3/h4-7,11H,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O4
Molecular Weight 224.1
AlogP 1.95
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 44.76
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 69098-08-4
NORMAN SUSDAT
PubChem 6613310
ChemSpider 5045500.0