Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2N395P88LW
EPA CompTox DTXSID1060970

Structure

InChI Key WZUODJNEIXSNEU-UHFFFAOYSA-N
Smiles COc1cc(O)c(C=O)cc1
InChI
InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O3
Molecular Weight 152.05
AlogP 1.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 673-22-3
NORMAN SUSDAT
FDA SRS 2N395P88LW
PubChem 69600
ChemSpider 62803.0