COMPOUND: C14851
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Entry
C14851 Compound
Name
Benzo[a]pyrene-4,5-oxide;
Benzo[a]pyrene-4,5-epoxide
Formula
C20H12O
Exact mass
268.0888
Mol weight
268.31
Structure
Mol file
KCF file
DB search
Reaction
R07081
R07083
Pathway
map00980
Metabolism of xenobiotics by cytochrome P450
map05204
Chemical carcinogenesis - DNA adducts
Enzyme
1.14.14.1
1.14.14.-
2.5.1.18
Other DBs
CAS:
37574-47-3
PubChem:
17395849
ChEBI:
34560
NIKKAJI:
J9.301G
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KCF data
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ATOM 21
1 C8y C 25.8182 -19.9251
2 C8y C 27.0109 -19.2235
3 C8y C 24.6253 -19.2235
4 C8y C 25.8182 -21.3283
5 C8y C 27.0109 -17.8203
6 C8y C 28.2737 -19.9251
7 C8y C 23.4326 -19.9251
8 C8x C 24.6253 -17.8203
9 C8x C 24.6253 -22.0300
10 C1y C 27.0109 -22.0300
11 C8x C 25.8182 -17.1186
12 C8x C 28.2737 -17.1186
13 C1y C 28.2737 -21.3283
14 C8x C 29.4665 -19.2235
15 C8y C 23.4326 -21.3283
16 C8x C 22.1698 -19.2235
17 C8x C 29.4665 -17.8203
18 C8x C 22.2399 -22.0300
19 C8x C 20.9770 -19.9251
20 C8x C 20.9770 -21.3283
21 O2x O 28.1834 -22.7155
BOND 26
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 2
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 6 14 2
14 7 15 1
15 7 16 1
16 12 17 2
17 15 18 1
18 16 19 2
19 18 20 2
20 8 11 2
21 9 15 2
22 10 13 1
23 14 17 1
24 19 20 1
25 10 21 1
26 13 21 1
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