COMPOUND: C14850
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Entry
C14850 Compound
Name
Benzo[a]pyrene-7,8-oxide;
Benzo[a]pyrene-7,8-epoxide
Formula
C20H12O
Exact mass
268.0888
Mol weight
268.31
Structure
Mol file
KCF file
DB search
Reaction
R07080
R07082
Pathway
map00980
Metabolism of xenobiotics by cytochrome P450
map05204
Chemical carcinogenesis - DNA adducts
map05208
Chemical carcinogenesis - reactive oxygen species
Enzyme
1.14.14.1
1.14.14.-
3.3.2.9
Other DBs
CAS:
36504-65-1
PubChem:
17395848
NIKKAJI:
J31.838H
LinkDB
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KCF data
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ATOM 21
1 C8y C 25.8484 -20.3139
2 C8y C 27.0393 -19.6133
3 C8y C 24.6574 -19.6133
4 C8y C 25.8484 -21.7149
5 C8y C 27.0393 -18.2123
6 C8y C 28.3002 -20.3139
7 C8y C 23.4665 -20.3139
8 C8x C 24.6574 -18.2123
9 C8x C 24.6574 -22.4155
10 C8x C 27.0393 -22.4155
11 C8x C 25.8484 -17.5117
12 C8x C 28.3002 -17.5117
13 C8x C 28.3002 -21.7149
14 C8x C 29.4911 -19.6133
15 C8y C 23.4665 -21.7149
16 C2x C 22.2056 -19.6133
17 C8x C 29.4911 -18.2123
18 C1y C 22.2756 -22.4155
19 C2x C 21.0147 -20.3139
20 C1y C 21.0147 -21.7149
21 O2x O 21.0000 -23.1000
BOND 26
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 1
9 4 10 2
10 5 11 1
11 5 12 2
12 6 13 2
13 6 14 1
14 7 15 1
15 7 16 1
16 12 17 1
17 15 18 1
18 16 19 2
19 18 20 1
20 8 11 2
21 9 15 2
22 10 13 1
23 14 17 2
24 19 20 1
25 20 21 1
26 18 21 1
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