Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00996070

Structure

InChI Key KCZBNTGSHQURPY-UHFFFAOYSA-N
Smiles O=CC(CC=C)CCC
InChI
InChI=1/C8H14O/c1-3-5-8(7-9)6-4-2/h3,7-8H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O
Molecular Weight 126.1
AlogP 2.18
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 74549-16-9
NORMAN SUSDAT
PubChem 3018523