KEGG   COMPOUND: C11058
Entry
C11058                      Compound                               
Name
1,2,3,4-Tetrachlorodibenzodioxin;
1,2,3,4-TCDD;
1,2,3,4-Tetrachlorodibenzo-p-dioxin
Formula
C12H4Cl4O2
Exact mass
319.8965
Mol weight
321.971
Structure
Other DBs
CAS: 30746-58-8
PubChem: 13240
ChEBI: 27785
NIKKAJI: J74.777G
KCF data

ATOM        18
            1   C8x C    20.7129  -16.0452
            2   C8x C    20.7129  -17.4469
            3   C8x C    21.9307  -18.1513
            4   C8x C    21.9307  -15.3479
            5   C8y C    23.1414  -16.0452
            6   C8y C    23.1353  -17.4469
            7   O2x O    24.3401  -18.1564
            8   O2x O    24.3521  -15.3531
            9   C8y C    25.5640  -16.0555
            10  C8y C    25.5513  -17.4535
            11  C8y C    26.7566  -18.1670
            12  C8y C    27.9746  -17.4753
            13  C8y C    27.9872  -16.0773
            14  C8y C    26.7818  -15.3710
            15  X   Cl   26.7945  -13.9693
            16  X   Cl   29.2082  -15.3910
            17  X   Cl   29.1831  -18.1907
            18  X   Cl   26.7441  -19.5686
BOND        20
            1     8   5 1
            2     5   4 1
            3     4   1 2
            4     1   2 1
            5     2   3 2
            6     3   6 1
            7     9  10 2
            8    10  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14   9 1
            13    5   6 2
            14   14  15 1
            15    6   7 1
            16   13  16 1
            17    7  10 1
            18   12  17 1
            19    9   8 1
            20   11  18 1

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