Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 040RZ09S0V
EPA CompTox DTXSID2035481

Structure

InChI Key UMIKWXDGXDJQJK-UHFFFAOYSA-N
Smiles CC(=O)CCc1ccc(OC(C)=O)cc1
InChI
InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O3
Molecular Weight 206.09
AlogP 2.13
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 3572-06-3
NORMAN SUSDAT
FDA SRS 040RZ09S0V
PubChem 19137
ChemSpider 18057.0