Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZM8E2XC4ZL
EPA CompTox DTXSID70172349

Structure

InChI Key DHZPZBFOJDXEHS-UHFFFAOYSA-N
Smiles CCCC#CC(=O)OC
InChI
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2
Molecular Weight 126.07
AlogP 0.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 18937-79-6
NORMAN SUSDAT
FDA SRS ZM8E2XC4ZL
PubChem 87860
ChemSpider 79267.0