Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60304394

Structure

InChI Key XOTIMSKNZMRPGK-UHFFFAOYSA-N
Smiles COc1ccc(Cc2ccc(O)cc2)cc1
InChI
InChI=1S/C14H14O2/c1-16-14-8-4-12(5-9-14)10-11-2-6-13(15)7-3-11/h2-9,15H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O2
Molecular Weight 214.1
AlogP 2.99
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 21388-77-2
NORMAN SUSDAT
PubChem 295950
ChemSpider 261202.0