COMPOUND: C13620
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Entry
C13620 Compound
Name
Tetrabromobisphenol A;
3,3',5,5'-Tetrabromobisphenol A
Formula
C15H12Br4O2
Exact mass
539.7571
Mol weight
543.8706
Structure
Mol file
KCF file
DB search
Reaction
R06876
Pathway
map00363
Bisphenol degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.97.1.-
Other DBs
CAS:
79-94-7
PubChem:
586238
ChEBI:
33217
PDB-CCD:
XDI
[
PDBj
]
NIKKAJI:
J3.530K
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All DBs
KCF data
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ATOM 21
1 C8y C 25.2081 -15.8847
2 C8y C 25.2000 -17.2846
3 C8y C 26.4113 -17.9915
4 C8x C 27.6236 -17.2985
5 C8y C 27.6316 -15.8986
6 C8x C 26.4274 -15.1917
7 O1a O 23.9839 -17.9783
8 C1d C 28.8486 -15.2065
9 C8y C 30.0565 -15.9143
10 C1a C 27.6275 -14.5014
11 C1a C 30.0526 -14.4942
12 C8x C 30.0433 -17.3078
13 C8y C 31.2512 -18.0156
14 C8y C 32.4681 -17.3234
15 C8y C 32.4771 -15.9234
16 C8x C 31.2694 -15.2156
17 O1a O 33.6760 -18.0312
18 X Br 24.0000 -15.1771
19 X Br 26.4050 -19.3915
20 X Br 31.2420 -19.4156
21 X Br 33.6942 -15.2314
BOND 22
1 4 5 1
2 8 11 1
3 5 6 2
4 6 1 1
5 2 7 1
6 1 2 2
7 9 12 2
8 12 13 1
9 13 14 2
10 14 15 1
11 15 16 2
12 16 9 1
13 5 8 1
14 14 17 1
15 2 3 1
16 1 18 1
17 8 9 1
18 3 19 1
19 3 4 2
20 13 20 1
21 8 10 1
22 15 21 1
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