Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10158187

Structure

InChI Key OSWBZCCZJXCOGL-UHFFFAOYSA-N
Smiles CCCCN(CCCC)C(=O)Cl
InChI
InChI=1S/C9H18ClNO/c1-3-5-7-11(9(10)12)8-6-4-2/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18Cl1N1O1
Molecular Weight 191.11
AlogP 3.25
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.31
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13358-73-1
NORMAN SUSDAT
PubChem 83371
ChemSpider 75230.0