KEGG   COMPOUND: C18123Help
Entry
C18123                      Compound                               

Name
2,3,3',4,4',5,5'-Heptachlorobiphenyl;
PCB 189
Formula
C12H3Cl7
Exact mass
391.8054
Mol weight
395.3232
Structure
Mol fileKCF fileDB search
Pathway
map00621  Dioxin degradation
Brite
Endocrine disrupting compounds [BR:br08006]
 Dioxins and dioxin-like compounds
  Mono-ortho PCBs
   C18123  2,3,3',4,4',5,5'-Heptachlorobiphenyl (PCB 189)
BRITE hierarchy
Other DBs
CAS: 39635-31-9
PubChem: 96024340
ChEBI: 81525
NIKKAJI: J126.414A
LinkDB All DBs
KCF data Show

ATOM        19
            1   C8y C    26.4600  -24.7800
            2   C8y C    25.0600  -24.7800
            3   C8y C    24.3600  -25.9700
            4   C8x C    25.0600  -27.1600
            5   C8y C    26.4600  -27.1600
            6   C8y C    27.1600  -25.9700
            7   C8y C    22.9600  -25.9700
            8   C8x C    22.2600  -24.7100
            9   C8y C    20.8600  -24.7100
            10  C8y C    20.1600  -25.9700
            11  C8y C    20.8600  -27.1600
            12  C8x C    22.2600  -27.1600
            13  X   Cl   18.7600  -25.9700
            14  X   Cl   28.5600  -25.9700
            15  X   Cl   24.3600  -23.5900
            16  X   Cl   20.0900  -23.4500
            17  X   Cl   20.1600  -28.3500
            18  X   Cl   27.1600  -28.3500
            19  X   Cl   27.1551  -23.5647
BOND        20
            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     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15    6  14 1
            16    2  15 1
            17    9  16 1
            18   11  17 1
            19    5  18 1
            20    1  19 1

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