Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C9G6DRC3C2
EPA CompTox DTXSID60211776

Structure

InChI Key BRUOEHVDTAORQY-UHFFFAOYSA-N
Smiles CCOC(=O)CCC(=O)c1ccccc1
InChI
InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O3
Molecular Weight 206.09
AlogP 2.21
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 6270-17-3
NORMAN SUSDAT
FDA SRS C9G6DRC3C2
PubChem 80451
ChemSpider 72662.0