Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 35KU75558G
EPA CompTox DTXSID30150481

Structure

InChI Key VUGQIIQFXCXZJU-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C(=O)C
InChI
InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O4
Molecular Weight 210.09
AlogP 1.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1136-86-3
NORMAN SUSDAT
FDA SRS 35KU75558G
PubChem 14345
ChemSpider 13706.0