Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DMB99B4WCF
EPA CompTox DTXSID70863149

Structure

InChI Key PXRBWNLUQYZAAX-UHFFFAOYSA-N
Smiles CCCCC1CCCC(=O)O1
InChI
InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O2
Molecular Weight 156.12
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3301-94-8
NORMAN SUSDAT
FDA SRS DMB99B4WCF
PubChem 18698
ChemSpider 17658.0