Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80167302

Structure

InChI Key ZFMNCZDBAHELNX-UHFFFAOYSA-N
Smiles CCCC#CC(=O)OCC
InChI
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.35
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 16205-90-6
NORMAN SUSDAT
PubChem 85329
ChemSpider 76956.0