Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MB4T4A711H
EPA CompTox DTXSID1059076

Structure

InChI Key OEGPRYNGFWGMMV-UHFFFAOYSA-N
Smiles COc1c(OC)cc(CO)cc1
InChI
InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 38.69
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93-03-8
NORMAN SUSDAT
FDA SRS MB4T4A711H
PubChem 7118
ChemSpider 6851.0