Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00177165

Structure

InChI Key SUQNVCCJLBQVEI-UHFFFAOYSA-N
Smiles CCOC1=CC(=O)CC1
InChI
InChI=1S/C7H10O2/c1-2-9-7-4-3-6(8)5-7/h5H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2
Molecular Weight 126.07
AlogP 1.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 22627-70-9
NORMAN SUSDAT
PubChem 89777
ChemSpider 81034.0