Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40210808

Structure

InChI Key PMSHVORCBMOTBP-UHFFFAOYSA-N
Smiles CCOc1c(OC)cc(CO)cc1
InChI
InChI=1S/C10H14O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-6,11H,3,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O3
Molecular Weight 182.09
AlogP 1.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 38.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 61813-58-9
NORMAN SUSDAT
PubChem 112741
ChemSpider 6851.0