Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 99TJK14RPZ
EPA CompTox DTXSID3063041

Structure

InChI Key PIZLBWGMERQCOC-UHFFFAOYSA-N
Smiles O=C(OCc1ccccc1)OCc1ccccc1
InChI
InChI=1S/C15H14O3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O3
Molecular Weight 242.09
AlogP 3.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 3459-92-5
NORMAN SUSDAT
FDA SRS 99TJK14RPZ
PubChem 77002
ChemSpider 69448.0