RefMet Compound Details

MW structure43162 (View MW Metabolite Database details)
RefMet nameMechlorethamine
Systematic namebis(2-chloroethyl)(methyl)amine
SMILESCN(CCCl)CCCl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass155.026855 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC5H11Cl2NView other entries in RefMet with this formula
InChIInChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3
InChIKeyHAWPXGHAZFHHAD-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic nitrogen compounds
Main ClassOrganonitrogen compounds
Sub ClassNitrogen mustard compounds
Pubchem CID4033
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo