Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7U97CB9DKA
EPA CompTox DTXSID50190167

Structure

InChI Key RQIJJMRWUPHQGB-UHFFFAOYSA-N
Smiles O=C(Cc1ccccc1)OCc1ccco1
InChI
InChI=1S/C13H12O3/c14-13(9-11-5-2-1-3-6-11)16-10-12-7-4-8-15-12/h1-8H,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12O3
Molecular Weight 216.08
AlogP 2.57
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.44
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 36707-28-5
NORMAN SUSDAT
FDA SRS 7U97CB9DKA
PubChem 94935
ChemSpider 85659.0