Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4069420

Structure

InChI Key KOWIGDVPOVFBLV-UHFFFAOYSA-N
Smiles CCOC(=O)/C=C/c1ccc(/C=C/c2ccc(/C=C/C(=O)OCC)cc2)cc1
InChI
InChI=1S/C24H24O4/c1-3-27-23(25)17-15-21-11-7-19(8-12-21)5-6-20-9-13-22(14-10-20)16-18-24(26)28-4-2/h5-18H,3-4H2,1-2H3/b6-5+,17-15+,18-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24O4
Molecular Weight 376.17
AlogP 5.01
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 52.6
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 60683-03-6
NORMAN SUSDAT
PubChem 108492
ChemSpider 97549.0