KEGG   COMPOUND: C18967
Entry
C18967                      Compound                               
Name
Butonate
Formula
C8H14Cl3O5P
Exact mass
325.9644
Mol weight
327.5265
Structure
Remark
Same as: D03194
Other DBs
CAS: 126-22-7
PubChem: 124489639
ChEBI: 82106
KCF data

ATOM        17
            1   P1b P    26.6098  -17.5318
            2   O2b O    25.1908  -17.5318
            3   O2b O    26.6098  -18.8799
            4   O3b O    26.6089  -16.1837
            5   C1c C    27.8870  -17.5318
            6   C1a C    24.4813  -16.2546
            7   C1a C    25.4036  -19.5894
            8   O7a O    28.5965  -18.7380
            9   C7a C    28.5965  -20.1570
            10  O6a O    27.3676  -20.8665
            11  C1b C    29.8254  -20.8665
            12  C1b C    31.0371  -20.1667
            13  C1a C    32.2407  -20.8616
            14  C1d C    28.5915  -16.3000
            15  X   Cl   29.9599  -16.2946
            16  X   Cl   27.8834  -15.0844
            17  X   Cl   29.2915  -15.0875
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     8   9 1
            9     9  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13    5  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 1

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