Marvin  01300723382D          
 
  8  7  0  0  0  0            999 V2000
    0.0000    0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.3094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.3094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <ID>
CHEBI:28925

> <NAME>
mechlorethamine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6708; CHEBI:25557

> <SYNONYM>
nitrogen mustard; N-methyl-bis(beta-chloroethyl)amine; N-methyl-bis(2-chloroethyl)amine; methylbis(beta-chloroethyl)amine; methylbis(2-chloroethyl)amine; Mechlorethamine; Mechlorethamine; Chlormethine; chlormethine; bis(beta-chloroethyl)methylamine; bis(2-chloroethyl)methylamine; beta,beta'-dichlorodiethyl-N-methylamine; 2,2'-dichloro-N-methyldiethylamine

> <IUPAC_NAME>
2-chloro-N-(2-chloroethyl)-N-methylethanamine

> <FORMULA>
C5H11Cl2N

> <MASS>
156.05298

> <MONOISOTOPIC_MASS>
155.02685

> <CHARGE>
0

> <SMILES>
CN(CCCl)CCCl

> <INCHI>
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

> <INCHIKEY>
HAWPXGHAZFHHAD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
51-75-2

> <CHEMIDPLUS>
51-75-2

> <DRUGBANK_ACCESSION>
DB00888

> <KEGG_COMPOUND_ACCESSION>
C07115

> <KEGG_DRUG_ACCESSION>
D07671

> <NIST_CHEMISTRY_WEBBOOK>
51-75-2

> <WIKIPEDIA_ACCESSION>
Mechlorethamine

$$$$