Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2F4B7892UG
EPA CompTox DTXSID70202817

Structure

InChI Key VMDUYDPNEDZGBN-UHFFFAOYSA-N
Smiles CCCC(=O)c1cc(OC)c(OC)cc1
InChI
InChI=1S/C12H16O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.11
AlogP 2.69
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 54419-21-5
NORMAN SUSDAT
FDA SRS 2F4B7892UG
PubChem 98669
ChemSpider 89110.0