COMPOUND: C14225
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Entry
C14225 Compound
Name
Bisphenol B;
4,4'-Dihydroxy-2,2-diphenylbutane;
2,2-Bis(4-hydroxyphenyl)butane
Formula
C16H18O2
Exact mass
242.1307
Mol weight
242.3129
Structure
Mol file
KCF file
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CAS:
77-40-7
PubChem:
7847035
ChEBI:
34581
PDB-CCD:
H3W
[
PDBj
]
NIKKAJI:
J4.202A
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KCF data
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ATOM 18
1 C8x C 25.2529 -17.3260
2 C8y C 25.2450 -18.7280
3 C8x C 26.4581 -19.4360
4 C8x C 27.6721 -18.7419
5 C8y C 27.6800 -17.3399
6 C8x C 26.4742 -16.6320
7 O1a O 24.0271 -19.4227
8 C1d C 28.8987 -16.6469
9 C8y C 30.1084 -17.3557
10 C1a C 27.6758 -15.9405
11 C1b C 30.1046 -15.9336
12 C8x C 30.0954 -18.7511
13 C8x C 31.3048 -19.4600
14 C8y C 32.5237 -18.7669
15 C8x C 32.5327 -17.3649
16 C8x C 31.3230 -16.6561
17 O1a O 33.7331 -19.4758
18 C1a C 30.1344 -14.5117
BOND 19
1 2 3 1
2 8 9 1
3 3 4 2
4 8 10 1
5 4 5 1
6 8 11 1
7 5 6 2
8 6 1 1
9 2 7 1
10 1 2 2
11 9 12 2
12 12 13 1
13 13 14 2
14 14 15 1
15 15 16 2
16 16 9 1
17 5 8 1
18 14 17 1
19 11 18 1
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