KEGG   COMPOUND: C13620Help
Entry
C13620                      Compound                               

Name
Tetrabromobisphenol A;
3,3',5,5'-Tetrabromobisphenol A
Formula
C15H12Br4O2
Exact mass
539.7571
Mol weight
543.8706
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00363  Bisphenol degradation
map01120  Microbial metabolism in diverse environments
Enzyme
1.97.1.-
Other DBs
CAS: 79-94-7
PubChem: 586238
ChEBI: 33217
ChEMBL: CHEMBL184450
PDB-CCD: XDI[PDBj]
NIKKAJI: J3.530K
LinkDB All DBs
KCF data Show

ATOM        21
            1   C8y C    25.2081  -15.8847
            2   C8y C    25.2000  -17.2846
            3   C8y C    26.4113  -17.9915
            4   C8x C    27.6236  -17.2985
            5   C8y C    27.6316  -15.8986
            6   C8x C    26.4274  -15.1917
            7   O1a O    23.9839  -17.9783
            8   C1d C    28.8486  -15.2065
            9   C8y C    30.0565  -15.9143
            10  C1a C    27.6275  -14.5014
            11  C1a C    30.0526  -14.4942
            12  C8x C    30.0433  -17.3078
            13  C8y C    31.2512  -18.0156
            14  C8y C    32.4681  -17.3234
            15  C8y C    32.4771  -15.9234
            16  C8x C    31.2694  -15.2156
            17  O1a O    33.6760  -18.0312
            18  X   Br   24.0000  -15.1771
            19  X   Br   26.4050  -19.3915
            20  X   Br   31.2420  -19.4156
            21  X   Br   33.6942  -15.2314
BOND        22
            1     4   5 1
            2     8  11 1
            3     5   6 2
            4     6   1 1
            5     2   7 1
            6     1   2 2
            7     9  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16   9 1
            13    5   8 1
            14   14  17 1
            15    2   3 1
            16    1  18 1
            17    8   9 1
            18    3  19 1
            19    3   4 2
            20   13  20 1
            21    8  10 1
            22   15  21 1

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