COMPOUND: C21859
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Entry
C21859 Compound
Name
cis-3-[2,2-Dichloro-1-(4-chlorophenyl)vinyl]-6-chlorocyclohexa-3,5-diene-1,2-diol;
cis-2,3-Dihydrodiol-DDE
Formula
C14H10Cl4O2
Exact mass
349.9435
Mol weight
352.04
Structure
Mol file
KCF file
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Reaction
R05475
R12025
Pathway
map00621
Dioxin degradation
map01120
Microbial metabolism in diverse environments
map01220
Degradation of aromatic compounds
Enzyme
1.3.1.- 1.14.12.-
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KCF data
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ATOM 20
1 C2y C 19.8490 -15.8209
2 C2c C 18.6378 -15.1163
3 C1y C 19.8490 -17.2244
4 C2x C 21.0661 -15.1163
5 C8y C 17.4207 -15.8209
6 C2c C 18.6378 -13.7187
7 C1y C 21.0661 -17.9173
8 C2x C 22.2775 -15.8209
9 C8x C 17.4207 -17.2185
10 C8x C 16.2153 -15.1163
11 X Cl 19.8549 -13.0198
12 X Cl 17.4265 -13.0198
13 C2y C 22.2775 -17.2244
14 C8x C 16.2153 -17.9173
15 C8x C 14.9982 -15.8209
16 X Cl 23.4886 -17.9173
17 C8y C 14.9982 -17.2185
18 X Cl 13.7928 -17.9173
19 O1a O 18.6639 -17.9136
20 O1a O 21.0675 -19.3200
BOND 21
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 1
5 2 6 2
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 2
10 6 11 1
11 6 12 1
12 7 13 1
13 9 14 2
14 10 15 1
15 13 16 1
16 14 17 1
17 17 18 1
18 8 13 2
19 15 17 2
20 3 19 1 #Down
21 7 20 1 #Down
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