COMPOUND: C13622
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Entry
C13622 Compound
Name
Dibromobisphenol A;
3,3'-Dibromobisphenol A
Formula
C15H14Br2O2
Exact mass
383.9361
Mol weight
386.08
Structure
Mol file
KCF file
DB search
Reaction
R06877
R06878
Pathway
map00363
Bisphenol degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.97.1.-
Other DBs
CAS:
29426-78-6
PubChem:
586240
NIKKAJI:
J642.606I
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KCF data
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ATOM 19
1 C8y C 25.2336 -15.8982
2 C8y C 25.2255 -17.2982
3 C8x C 26.4368 -18.0052
4 C8x C 27.6491 -17.3121
5 C8y C 27.6571 -15.9121
6 C8x C 26.4529 -15.2052
7 O1a O 24.0094 -17.9919
8 C1d C 28.8741 -15.2201
9 C8y C 30.0821 -15.9279
10 C1a C 27.6530 -14.5148
11 C1a C 30.0781 -14.5079
12 C8x C 30.0688 -17.3213
13 C8y C 31.2767 -18.0291
14 C8y C 32.4936 -17.3371
15 C8x C 32.5026 -15.9371
16 C8x C 31.2949 -15.2292
17 O1a O 33.7015 -18.0449
18 X Br 24.0255 -15.1907
19 X Br 31.2676 -19.4291
BOND 20
1 3 4 2
2 8 10 1
3 4 5 1
4 8 11 1
5 5 6 2
6 6 1 1
7 2 7 1
8 1 2 2
9 9 12 2
10 12 13 1
11 13 14 2
12 14 15 1
13 15 16 2
14 16 9 1
15 5 8 1
16 14 17 1
17 2 3 1
18 1 18 1
19 8 9 1
20 13 19 1
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