KEGG   COMPOUND: C18099
Entry
C18099                      Compound                               
Name
1,2,3,7,8-Pentachlorodibenzodioxin;
1,2,3,7,8-Pentachlorodibenzo-p-dioxin;
1,2,3,7,8-PeCDD;
PCDD 54
Formula
C12H3Cl5O2
Exact mass
353.8576
Mol weight
356.416
Structure
Pathway
map00621  Dioxin degradation
Brite
Endocrine disrupting compounds [BR:br08006]
 Dioxins and dioxin-like compounds
  PCDDs
   C18099  1,2,3,7,8-Pentachlorodibenzodioxin (PCDD 54)
Other DBs
CAS: 40321-76-4
PubChem: 96024316
ChEBI: 81501
NIKKAJI: J34.849J
LinkDB
KCF data

ATOM        19
            1   C8y C    24.8500  -25.2000
            2   C8y C    24.8500  -26.6000
            3   O2x O    23.6600  -24.5000
            4   C8y C    26.1100  -24.5000
            5   O2x O    23.6600  -27.3000
            6   C8x C    26.1100  -27.3000
            7   C8y C    22.4700  -25.2000
            8   C8y C    27.3000  -25.2000
            9   C8y C    22.4700  -26.6000
            10  C8y C    27.3000  -26.6000
            11  C8x C    21.2100  -24.5000
            12  X   Cl   28.4900  -24.5000
            13  C8x C    21.2100  -27.3000
            14  X   Cl   28.4900  -27.3000
            15  C8y C    20.0200  -25.2000
            16  C8y C    20.0200  -26.6000
            17  X   Cl   18.8300  -24.5000
            18  X   Cl   18.8300  -27.3000
            19  X   Cl   26.1272  -23.1001
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18    7   9 2
            19    8  10 1
            20   15  16 1
            21    4  19 1

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