Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2WQ95DK6GL
EPA CompTox DTXSID60201218

Structure

InChI Key XEKBFEGUEXOLCV-UHFFFAOYSA-N
Smiles CCCOCC#C
InChI
InChI=1S/C6H10O/c1-3-5-7-6-4-2/h1H,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1
Molecular Weight 98.07
AlogP 1.05
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 53135-64-1
NORMAN SUSDAT
FDA SRS 2WQ95DK6GL
PubChem 104416
ChemSpider 94264.0