Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 59U4VC71C3
EPA CompTox DTXSID5061112

Structure

InChI Key RDOUKLWMBUMPIX-UHFFFAOYSA-N
Smiles CC(=O)CC1=CCCCC1
InChI
InChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h5H,2-4,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O1
Molecular Weight 138.1
AlogP 2.47
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 768-50-3
NORMAN SUSDAT
FDA SRS 59U4VC71C3
PubChem 13031
ChemSpider 12489.0