Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6065008

Structure

InChI Key IDYNOORNKYEHHO-UHFFFAOYSA-N
Smiles CC#CCCO
InChI
InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,4-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O1
Molecular Weight 84.06
AlogP 0.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 10229-10-4
NORMAN SUSDAT
PubChem 66295
ChemSpider 59674.0