Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K69VXZ3MXC
EPA CompTox DTXSID80159005

Structure

InChI Key XMGIRPAJBZYJDE-UHFFFAOYSA-N
Smiles ClCCC(=O)C1CCCCC1
InChI
InChI=1S/C9H15ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h8H,1-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H15Cl1O1
Molecular Weight 174.08
AlogP 2.76
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13487-73-5
NORMAN SUSDAT
FDA SRS K69VXZ3MXC
PubChem 83529
ChemSpider 75362.0