COMPOUND: C11059
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Entry
C11059 Compound
Name
1,3,6,8-Tetrachlorodibenzo-p-dioxin;
1,3,6,8-Tetrachlorodibenzodioxin;
1,3,6,8-TCDD
Formula
C12H4Cl4O2
Exact mass
319.8965
Mol weight
321.971
Structure
Mol file
KCF file
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CAS:
33423-92-6
PubChem:
13241
ChEBI:
27936
NIKKAJI:
J74.779C
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KCF data
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ATOM 18
1 C8y C 23.6817 -17.4409
2 C8y C 23.6817 -16.1738
3 O2x O 24.9057 -18.1975
4 C8y C 22.4505 -18.1975
5 O2x O 24.9057 -15.4103
6 C8x C 22.4505 -15.4103
7 C8y C 26.0953 -17.4409
8 C8x C 21.2426 -17.4409
9 X Cl 22.4505 -19.6203
10 C8y C 26.0953 -16.0635
11 C8y C 21.2426 -16.1738
12 C8x C 27.3484 -18.1975
13 C8y C 27.3484 -15.4103
14 X Cl 19.9899 -15.5240
15 C8y C 28.5666 -17.4409
16 C8x C 28.5666 -16.1738
17 X Cl 27.3484 -13.9945
18 X Cl 29.8362 -18.0908
BOND 20
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 4 9 1
9 5 10 1
10 6 11 2
11 7 12 1
12 10 13 1
13 11 14 1
14 12 15 2
15 13 16 2
16 13 17 1
17 15 18 1
18 7 10 2
19 8 11 1
20 15 16 1
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