KEGG   COMPOUND: C20588
Entry
C20588                      Compound                               
Name
Tetrabromophenol blue
Formula
C19H6Br8O5S
Exact mass
977.3403
Mol weight
985.5449
Structure
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Not used for human
   Vitro diagnostics listed below
    ------  Urine protein kit (OTC)
     C20588  Tetrabromophenol blue
Other DBs
CAS: 4430-25-5
PubChem: 172232325
ChEBI: 176933
KCF data

ATOM        33
            1   C8y C    13.8600  -20.4400
            2   C8y C    13.8600  -21.8400
            3   C8y C    15.0724  -22.5400
            4   C8y C    16.2849  -21.8400
            5   C8y C    16.2849  -20.4400
            6   C8y C    15.0724  -19.7400
            7   S2x S    17.6164  -22.2726
            8   O2x O    18.4393  -21.1400
            9   C1z C    17.6164  -20.0074
            10  X   Br   15.0724  -18.3402
            11  X   Br   12.6476  -19.7400
            12  X   Br   12.6476  -22.5400
            13  X   Br   15.0724  -23.9398
            14  O3c O    18.0475  -23.5994
            15  O3c O    16.6447  -23.2446
            16  C8y C    17.6164  -18.6074
            17  C8y C    19.0164  -20.0074
            18  C8x C    18.8408  -17.9002
            19  C8y C    18.8406  -16.5002
            20  C8y C    17.6280  -15.8004
            21  C8y C    16.4036  -16.5076
            22  C8x C    16.4038  -17.9076
            23  C8x C    19.7275  -21.2396
            24  C8y C    21.1275  -21.2398
            25  C8y C    21.8277  -20.0275
            26  C8y C    21.1166  -18.7953
            27  C8x C    19.7166  -18.7951
            28  O1a O    23.2400  -20.0278
            29  X   Br   21.8078  -17.5995
            30  X   Br   21.8177  -22.4350
            31  O1a O    17.6279  -14.4201
            32  X   Br   20.0364  -15.8097
            33  X   Br   15.1790  -15.8006
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12    1  11 1
            13    2  12 1
            14    3  13 1
            15    7  14 2
            16    7  15 2
            17    9  16 1
            18    9  17 1
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25   17  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   17  27 1
            31   25  28 1
            32   26  29 1
            33   24  30 1
            34   20  31 1
            35   19  32 1
            36   21  33 1

» Japanese version

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Chemical substance (2)   
   PubChem (1)   
   ChEBI (1)   
All databases (2)   

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