Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BM6F9NYZ3E
EPA CompTox DTXSID7066306

Structure

InChI Key WZKCZNJTDZCNMH-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1cc(OC)c(OC)cc1
InChI
InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O4
Molecular Weight 224.1
AlogP 1.81
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 18066-68-7
NORMAN SUSDAT
FDA SRS BM6F9NYZ3E
PubChem 87441
ChemSpider 78875.0