Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1057793

Structure

InChI Key STPXIOGYOLJXMZ-UHFFFAOYSA-N
Smiles CCOC(=O)C(=O)CCc1ccccc1
InChI
InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O3
Molecular Weight 206.09
AlogP 1.75
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 64920-29-2
NORMAN SUSDAT
PubChem 562087
ChemSpider 488622.0