Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30181553

Structure

InChI Key OWRABTHGOKNUDV-UHFFFAOYSA-N
Smiles CCCN(CCC)C(=O)Cl
InChI
InChI=1S/C7H14ClNO/c1-3-5-9(6-4-2)7(8)10/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14Cl1N1O1
Molecular Weight 163.08
AlogP 2.47
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.31
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 27086-19-7
NORMAN SUSDAT
PubChem 3015348
ChemSpider 2283507.0