KEGG   DRUG: Butonate
Entry
D03194                      Drug                                   
Name
Butonate (USAN/INN)
Formula
C8H14Cl3O5P
Exact mass
325.9644
Mol weight
327.5265
Structure
Simcomp
Remark
Same as: C18967
Efficacy
Anthelmintic
Comment
Organophosphorous compound
Other DBs
CAS: 126-22-7
PubChem: 17397348
ChEBI: 82106
LigandBox: D03194
NIKKAJI: J5.551D
KCF data

ATOM        17
            1   P1b P    22.3471  -16.3267
            2   O2b O    20.8906  -16.3267
            3   O2b O    22.3471  -17.7253
            4   O3b O    22.2956  -14.9218
            5   C1c C    23.7005  -16.3333
            6   C1a C    20.1761  -15.0884
            7   C1a C    21.1287  -18.4289
            8   C1d C    25.2637  -14.2539
            9   O7a O    24.3919  -17.5436
            10  X   Cl   26.4906  -14.9657
            11  X   Cl   24.0689  -13.5607
            12  X   Cl   26.1136  -13.1240
            13  C7a C    25.7599  -17.5505
            14  O6a O    26.4576  -16.3562
            15  C1b C    26.4622  -18.7812
            16  C1b C    27.8597  -18.7881
            17  C1a C    28.5417  -19.9828
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13   13  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1

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Drug (1)   
   LigandBox (1)   
Chemical substance (5)   
   KEGG COMPOUND (1)   
   PubChem (1)   
   ChEBI (1)   
   HSDB (1)   
   NIKKAJI (1)   
All databases (6)   

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