KEGG   COMPOUND: C18203Help
Entry
C18203                      Compound                               

Name
2,2',4,4',5-Pentabromodiphenyl ether;
PBDE 99;
BDE 99
Formula
C12H5Br5O
Exact mass
559.6257
Mol weight
564.6875
Structure
Mol fileKCF fileDB search
Brite
Endocrine disrupting compounds [BR:br08006]
 Flame retardants
  PBDEs
   C18203  2,2',4,4',5-Pentabromodiphenyl ether (PBDE 99)
BRITE hierarchy
Other DBs
CAS: 60348-60-9
PubChem: 96024418
ChEBI: 81582
ChEMBL: CHEMBL374400
NIKKAJI: J767.355H
LinkDB All DBs
KCF data Show

ATOM        18
            1   C8y C    19.5300  -15.9600
            2   C8y C    19.5300  -17.3600
            3   C8x C    20.7424  -18.0600
            4   C8y C    21.9549  -17.3600
            5   C8y C    21.9549  -15.9600
            6   C8x C    20.7424  -15.2600
            7   O2a O    23.1860  -15.2490
            8   C8y C    24.3912  -15.9447
            9   C8x C    24.3916  -17.3596
            10  C8x C    25.6042  -18.0593
            11  C8y C    26.8165  -17.3589
            12  C8x C    26.8160  -15.9439
            13  C8y C    25.6034  -15.2443
            14  X   Br   25.6032  -13.8601
            15  X   Br   28.0247  -18.0560
            16  X   Br   18.3176  -15.2600
            17  X   Br   18.3176  -18.0600
            18  X   Br   23.1860  -18.0710
BOND        19
            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     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15   13  14 1
            16   11  15 1
            17    1  16 1
            18    2  17 1
            19    4  18 1

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