Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5C69KDR77Y
EPA CompTox DTXSID3068099

Structure

InChI Key UISXVYOLBGBYCV-UHFFFAOYSA-N
Smiles CCCCCc1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChI
InChI=1S/C19H22O3/c1-3-4-5-6-15-7-11-18(12-8-15)22-19(20)16-9-13-17(21-2)14-10-16/h7-14H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22O3
Molecular Weight 298.16
AlogP 4.65
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 38444-13-2
NORMAN SUSDAT
FDA SRS 5C69KDR77Y
PubChem 94486
ChemSpider 85267.0