Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GP8KZ9U67C
EPA CompTox DTXSID80207772

Structure

InChI Key SKYIVTXTOISXEF-UHFFFAOYSA-N
Smiles COc1ccc(cc1)c1c(O)ccc(O)c1
InChI
InChI=1S/C13H12O3/c1-16-11-5-2-9(3-6-11)12-8-10(14)4-7-13(12)15/h2-8,14-15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12O3
Molecular Weight 216.08
AlogP 2.77
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 49.69
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 59007-04-4
NORMAN SUSDAT
FDA SRS GP8KZ9U67C
PubChem 100926
ChemSpider 91186.0