KEGG   COMPOUND: C18114
Entry
C18114                      Compound                               
Name
3,4,4',5-Tetrachlorobiphenyl;
PCB 81
Formula
C12H6Cl4
Exact mass
289.9224
Mol weight
291.98
Structure
Pathway
map00621  Dioxin degradation
Brite
Endocrine disrupting compounds [BR:br08006]
 Dioxins and dioxin-like compounds
  Non-ortho (coplanar) PCBs
   C18114  3,4,4',5-Tetrachlorobiphenyl (PDB 81)
Other DBs
CAS: 70362-50-4
PubChem: 96024331
ChEBI: 81516
NIKKAJI: J431.701G
LinkDB
KCF data

ATOM        16
            1   C8x C    19.1800  -34.5800
            2   C8x C    20.5800  -34.5800
            3   C8y C    21.2800  -33.3676
            4   C8x C    20.5800  -32.1551
            5   C8x C    19.1800  -32.1551
            6   C8y C    18.4800  -33.3676
            7   C8y C    22.6798  -33.3676
            8   C8x C    23.3897  -34.5968
            9   C8y C    24.7897  -34.5966
            10  C8y C    25.4896  -33.3841
            11  C8y C    24.7797  -32.1549
            12  C8x C    23.3797  -32.1551
            13  X   Cl   17.0802  -33.3676
            14  X   Cl   25.4906  -30.9237
            15  X   Cl   26.8800  -33.3840
            16  X   Cl   25.4802  -35.7923
BOND        17
            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    6  13 1
            15   11  14 1
            16   10  15 1
            17    9  16 1

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