KEGG   DRUG: Trimethylcetylammonium pentachlorophenate
Entry
D01556                      Drug                                   
Name
Trimethylcetylammonium pentachlorophenate (JAN);
Cetrimonium pentachlorophenete
Formula
C19H42N. C6Cl5O
Exact mass
547.1709
Mol weight
549.8721
Structure
Efficacy
Antiseptic, Disinfectant
Comment
Quaternary ammonium compound
Brite
Classification of Japanese OTC drugs [BR:br08313]
 Agents for integumentary system
  58 Ringworm drugs
   D01556  Trimethylcetylammonium pentachlorophenate (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Trimethylcetylammonium pentachlorophenate
    D01556  Trimethylcetylammonium pentachlorophenate (JAN)
Other DBs
CAS: 87-76-3
PubChem: 7848619
ChEBI: 32263
LigandBox: D01556
NIKKAJI: J507.861J
KCF data

ATOM        32
            1   C8y C    17.3550  -15.0376
            2   C8y C    17.3550  -16.3703
            3   C8y C    16.1980  -14.3773
            4   O1a O    18.4939  -14.3773 #-
            5   C8y C    16.1980  -17.0428
            6   X   Cl   18.4999  -17.0245
            7   C8y C    15.0592  -15.0376
            8   X   Cl   16.1980  -13.0627
            9   C8y C    15.0592  -16.3703
            10  X   Cl   16.1980  -18.3571
            11  X   Cl   13.9203  -14.3773
            12  X   Cl   13.9141  -17.0245
            13  N1d N    22.6465  -15.7681 #+
            14  C1b C    23.8982  -15.0360
            15  C1b C    25.2898  -15.7607
            16  C1b C    26.6115  -15.0287
            17  C1a C    28.3532  -15.7533
            18  C1a C    21.6144  -14.7360
            19  C1a C    21.3874  -16.4853
            20  C1a C    23.0198  -17.1661
            21  C1b C    25.2898  -15.7607
            22  C1b C    26.6115  -15.0287
            23  C1b C    25.2898  -15.7607
            24  C1b C    26.6115  -15.0287
            25  C1b C    25.2898  -15.7607
            26  C1b C    26.6115  -15.0287
            27  C1b C    25.2898  -15.7607
            28  C1b C    26.6115  -15.0287
            29  C1b C    25.2898  -15.7607
            30  C1b C    26.6115  -15.0287
            31  C1b C    25.2898  -15.7607
            32  C1b C    26.6115  -15.0287
BOND        31
            1     2   6 1
            2     3   7 2
            3     3   8 1
            4     5   9 2
            5     5  10 1
            6     7  11 1
            7     9  12 1
            8     7   9 1
            9     1   2 2
            10    1   3 1
            11    1   4 1
            12    2   5 1
            13   13  18 1
            14   13  19 1
            15   13  14 1
            16   13  20 1
            17   16  17 1
            18   15  16 1
            19   15  22 1
            20   21  22 1
            21   21  24 1
            22   23  24 1
            23   23  26 1
            24   25  26 1
            25   25  28 1
            26   27  28 1
            27   27  30 1
            28   29  30 1
            29   29  32 1
            30   31  32 1
            31   31  14 1
BRACKET     1    24.9200  -16.8000   24.9200  -14.7700
            1    26.8800  -14.7700   26.8800  -16.8000
            1  7
 ORIGINAL  1   15  16
 REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32

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Ontology (2)   
   KEGG BRITE (2)   
Drug (1)   
   LigandBox (1)   
Chemical substance (3)   
   PubChem (1)   
   ChEBI (1)   
   NIKKAJI (1)   
All databases (6)   

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