Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII LY407360DG
EPA CompTox DTXSID3052567

Structure

InChI Key YMDZDFSUDFLGMX-UHFFFAOYSA-N
Smiles Cl.ClCCNCCCl
InChI
InChI=1/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9Cl2N
Molecular Weight 176.99
AlogP 1.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 12.03
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 821-48-7
NORMAN SUSDAT
FDA SRS LY407360DG
PubChem 9533