Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 53I7K68X7Z
EPA CompTox DTXSID10217485

Structure

InChI Key MTZAUZNQAMNFME-UHFFFAOYSA-N
Smiles COc1cc(=O)oc(C)c1
InChI
InChI=1S/C7H8O3/c1-5-3-6(9-2)4-7(8)10-5/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O3
Molecular Weight 140.05
AlogP 0.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 39.44
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 672-89-9
NORMAN SUSDAT
FDA SRS 53I7K68X7Z
PubChem 12651
ChemSpider 12130.0