COMPOUND: C16413
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Entry
C16413 Compound
Name
2,2',6,6'-Tetranitro-4,4'-azoxytoluene
Formula
C14H10N6O9
Exact mass
406.0509
Mol weight
406.26
Structure
Mol file
KCF file
DB search
Reaction
R08020
Pathway
map00633
Nitrotoluene degradation
Other DBs
CAS:
51857-25-1
PubChem:
47205711
NIKKAJI:
J697.738C
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All DBs
KCF data
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ATOM 29
1 N2b N 28.5757 -24.7936 #+
2 N2b N 29.9765 -24.7936
3 C8y C 30.6768 -26.0543
4 C8y C 27.8753 -23.6030
5 C8x C 29.9765 -27.2450
6 C8y C 30.6768 -28.4356
7 C8y C 32.0776 -28.4356
8 C8y C 32.7780 -27.2450
9 C8x C 32.0776 -26.0543
10 C8x C 28.5757 -22.4123
11 C8y C 27.8753 -21.2216
12 C8y C 26.4745 -21.2216
13 C8y C 25.7741 -22.4123
14 C8x C 26.4745 -23.6030
15 N2b N 28.5757 -19.9610 #+
16 N2b N 24.3734 -22.4123 #+
17 N2b N 34.1788 -27.2450 #+
18 N2b N 29.9765 -29.6963 #+
19 O3a O 27.8753 -26.0543 #-
20 O3a O 28.5757 -29.6963
21 O3a O 34.8791 -26.0543
22 O3a O 29.9765 -19.9610
23 O3a O 23.6730 -23.6030
24 O3a O 23.6730 -21.1516 #-
25 O3a O 27.8753 -18.7703 #-
26 O3a O 34.8791 -28.5056 #-
27 O3a O 30.6768 -30.8870 #-
28 C1a C 32.7780 -29.6263
29 C1a C 25.7709 -19.9913
BOND 30
1 1 2 2
2 2 3 1
3 1 4 1
4 3 5 2
5 5 6 1
6 6 7 2
7 7 8 1
8 8 9 2
9 3 9 1
10 4 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 2
15 4 14 1
16 11 15 1
17 13 16 1
18 8 17 1
19 6 18 1
20 1 19 1
21 18 20 2
22 17 21 2
23 15 22 2
24 16 23 2
25 16 24 1
26 15 25 1
27 17 26 1
28 18 27 1
29 7 28 1
30 12 29 1
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