Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 265FJ8BH6H
EPA CompTox DTXSID1068568

Structure

InChI Key YQNHZOBOLKKSLP-UHFFFAOYSA-N
Smiles CCCc1ccc(OC(=O)c2ccc(OC)cc2)cc1
InChI
InChI=1S/C17H18O3/c1-3-4-13-5-9-16(10-6-13)20-17(18)14-7-11-15(19-2)12-8-14/h5-12H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18O3
Molecular Weight 270.13
AlogP 3.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 50649-28-0
NORMAN SUSDAT
FDA SRS 265FJ8BH6H
PubChem 170878
ChemSpider 149395.0