Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20171362

Structure

InChI Key BAUHZKXBGXCLBO-UHFFFAOYSA-N
Smiles CCCC(CCC)C=O
InChI
InChI=1S/C8H16O/c1-3-5-8(7-9)6-4-2/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O1
Molecular Weight 128.12
AlogP 2.4
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 18295-59-5
NORMAN SUSDAT
PubChem 87560
ChemSpider 78990.0