Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QEU0NE4O90
EPA CompTox DTXSID70147451

Structure

InChI Key JUUBCHWRXWPFFH-UHFFFAOYSA-N
Smiles OCCc1cc(O)c(O)cc1
InChI
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O3
Molecular Weight 154.06
AlogP 0.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 60.69
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 10597-60-1
NORMAN SUSDAT
FDA SRS QEU0NE4O90
PubChem 82755
ChemSpider 74680.0