COMPOUND: C13628
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Entry
C13628 Compound
Name
4,5-Bisphenol-o-quinone;
BPAquinone
Formula
C15H14O3
Exact mass
242.0943
Mol weight
242.2699
Structure
Mol file
KCF file
DB search
Reaction
R06882
Pathway
map00363
Bisphenol degradation
map01120
Microbial metabolism in diverse environments
Other DBs
CAS:
163405-36-5
PubChem:
586245
ChEBI:
31124
NIKKAJI:
J667.193D
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KCF data
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ATOM 18
1 C2x C 25.2678 -15.8877
2 C5x C 25.2596 -17.2877
3 C5x C 26.4709 -17.9947
4 C2x C 27.7533 -17.3016
5 C2y C 27.6912 -15.9016
6 C2x C 26.4871 -15.1947
7 O5x O 24.0436 -17.9815
8 C1d C 28.9083 -15.2096
9 C8y C 30.1162 -15.9174
10 C1a C 27.6872 -14.5043
11 C1a C 30.1123 -14.4974
12 C8x C 30.1030 -17.3108
13 C8x C 31.3109 -18.0186
14 C8y C 32.5278 -17.3266
15 C8x C 32.5368 -15.9266
16 C8x C 31.3291 -15.2188
17 O1a O 33.7357 -18.0344
18 O5x O 26.4647 -19.3947
BOND 19
1 8 9 1
2 3 4 1
3 8 10 1
4 4 5 2
5 8 11 1
6 5 6 1
7 6 1 2
8 2 7 2
9 1 2 1
10 9 12 2
11 12 13 1
12 13 14 2
13 14 15 1
14 15 16 2
15 16 9 1
16 5 8 1
17 14 17 1
18 2 3 1
19 3 18 2
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