Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RB3VA23S6D
EPA CompTox DTXSID3061891

Structure

InChI Key SSTNIXFHCIOCJI-UHFFFAOYSA-N
Smiles Cc1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C13H12O/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12O1
Molecular Weight 184.09
AlogP 3.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1706-12-3
NORMAN SUSDAT
FDA SRS RB3VA23S6D
PubChem 74351
ChemSpider 66946.0