COMPOUND: C22355
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Entry
C22355 Compound
Name
Benzo[a]pyrene-7,8-diol;
Benzo[a]pyrene-7,8-catechol;
B[a]P-7,8-catechol
Formula
C20H12O2
Exact mass
284.0837
Mol weight
284.31
Structure
Mol file
KCF file
DB search
Pathway
map05208
Chemical carcinogenesis - reactive oxygen species
Network
nt06251
CYP-mediated ROS formation (cancer)
Other DBs
CAS:
57303-99-8
PubChem:
497619715
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KCF data
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ATOM 22
1 C8x C 14.9798 -15.8199
2 C8y C 14.9798 -17.2199
3 C8y C 16.1922 -17.9199
4 C8y C 17.4047 -17.2199
5 C8y C 17.4047 -15.8199
6 C8x C 16.1922 -15.1199
7 C8x C 18.6171 -17.9199
8 C8y C 19.8296 -17.2199
9 C8y C 19.8296 -15.8199
10 C8y C 18.6171 -15.1199
11 C8x C 21.0420 -17.9199
12 C8x C 22.2544 -17.2199
13 C8y C 22.2544 -15.8199
14 C8y C 21.0420 -15.1199
15 C8y C 21.0420 -13.7198
16 C8x C 19.8296 -13.0198
17 C8x C 18.6171 -13.7198
18 C8x C 23.4668 -15.1199
19 C8x C 23.4668 -13.7198
20 C8x C 22.2544 -13.0198
21 O1a O 13.7674 -17.9199
22 O1a O 16.1922 -19.3199
BOND 26
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 8 11 1
13 11 12 2
14 12 13 1
15 13 14 1
16 9 14 1
17 14 15 2
18 15 16 1
19 16 17 2
20 10 17 1
21 13 18 2
22 18 19 1
23 19 20 2
24 20 15 1
25 2 21 1
26 3 22 1
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