Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V9A4PHJ6S5
EPA CompTox DTXSID40184075

Structure

InChI Key JAHXVUPWHXMPLG-UHFFFAOYSA-N
Smiles ClCCN(CCCl)C(=O)Cl
InChI
InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8Cl3N1O1
Molecular Weight 202.97
AlogP 2.12
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 2998-56-3
NORMAN SUSDAT
FDA SRS V9A4PHJ6S5
PubChem 76346
ChemSpider 68823.0