Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M26AH283XV
EPA CompTox DTXSID1061867

Structure

InChI Key ZCFOBLITZWHNNC-UHFFFAOYSA-N
Smiles CCCC/C=C/C(=O)C
InChI
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O1
Molecular Weight 126.1
AlogP 2.32
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1669-44-9
NORMAN SUSDAT
FDA SRS M26AH283XV
PubChem 15475
ChemSpider 14725.0