Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1070484

Structure

InChI Key JCRFJXHYVBFWRE-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1ccc(cc1)C(=O)c1ccccc1
InChI
InChI=1S/C18H18O3/c1-2-3-13-21-18(20)16-11-9-15(10-12-16)17(19)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18O3
Molecular Weight 282.13
AlogP 3.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 67055-68-9
NORMAN SUSDAT
PubChem 105394
ChemSpider 95056.0