Marvin  11100915422D          

 12 11  0  0  0  0            999 V2000
    0.2357    0.2652    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5893    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.0902    0.0000 R#  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -0.9747    0.0000 Cl  0  5  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
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
> <ID>
CHEBI:3020

> <NAME>
benzalkonium chloride

> <DEFINITION>
A class of quaternary ammonium chloride salts in which the nitrogen is substituted by a benzyl group, two methyl groups and an even-numbered alkyl chain.

> <STAR>
3

> <SYNONYM>
benzalkonium chlorides; Benzalkonium chloride; Alkyldimethylbenzylammonium chloride; Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides; Alkylbenzyldimethylammonium chloride; Alkyl dimethylbenzyl ammonium chloride; ADBAC

> <INN>
cloruro de benzalconio; chlorure de benzalkonium; benzalkonium chloride; benzalkonii chloridum

> <FORMULA>
C9H13ClNR

> <MASS>
170.65900

> <MONOISOTOPIC_MASS>
170.07365

> <CHARGE>
0

> <SMILES>
[Cl-].C[N+](C)([*])Cc1ccccc1

> <CAS_REGISTRY_NUMBER>
8001-54-5

> <CHEMIDPLUS>
8001-54-5

> <KEGG_COMPOUND_ACCESSION>
C08037

> <KEGG_DRUG_ACCESSION>
D00857

> <PUBMED_CITATION>
17660979; 22692451; 23078159; 23102555; 23278376; 23439005; 23519403; 23542350; 23651563; 23682619; 23726247; 23792171; 23861389; 23892748; 23893017; 23987445; 23987991; 23991114; 7526642

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