Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40203871

Structure

InChI Key XDPRPKSTFBPPHU-UHFFFAOYSA-N
Smiles CCOC(=O)C#CCC
InChI
InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/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 55314-57-3
NORMAN SUSDAT
PubChem 99169
ChemSpider 89591.0