COMPOUND: C11058
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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
Mol file
KCF file
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Other DBs
CAS:
30746-58-8
PubChem:
13240
ChEBI:
27785
NIKKAJI:
J74.777G
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KCF data
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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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