Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9EPS3PVK5G
EPA CompTox DTXSID4060816

Structure

InChI Key AKRJXOYALOGLHQ-UHFFFAOYSA-N
Smiles CCCC(=O)CC(C)C
InChI
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O1
Molecular Weight 128.12
AlogP 2.4
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 626-33-5
NORMAN SUSDAT
FDA SRS 9EPS3PVK5G
PubChem 69378
ChemSpider 7670.0