Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6ERC99KWN8
EPA CompTox DTXSID20202807

Structure

InChI Key OKSDJGWHKXFVME-UHFFFAOYSA-N
Smiles CCC1CCC(=O)CC1
InChI
InChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O1
Molecular Weight 126.1
AlogP 2.16
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 5441-51-0
NORMAN SUSDAT
FDA SRS 6ERC99KWN8
PubChem 79506
ChemSpider 71816.0