COMPOUND: C11008
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Entry
C11008 Compound
Name
2,6-Dinitrotoluene;
2,6-DNT
Formula
C7H6N2O4
Exact mass
182.0328
Mol weight
182.1335
Structure
Mol file
KCF file
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CAS:
606-20-2
PubChem:
13191
ChEBI:
957
NIKKAJI:
J2.076A
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KCF data
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ATOM 13
1 C8y C 27.6387 -16.9209
2 C8x C 27.6387 -18.3211
3 C8x C 28.8552 -19.0246
4 C8x C 30.0647 -18.3211
5 C8y C 30.0647 -16.9209
6 C8y C 28.8552 -16.2243
7 N2b N 31.2787 -16.2251 #+
8 N2b N 26.4256 -16.2236 #+
9 C1a C 28.8569 -14.8240
10 O3a O 32.4917 -16.9227
11 O3a O 31.2797 -14.8250 #-
12 O3a O 26.4262 -14.8235 #-
13 O3a O 25.2117 -16.9197
BOND 13
1 5 7 1
2 1 2 2
3 1 8 1
4 2 3 1
5 6 9 1
6 3 4 2
7 7 10 2
8 4 5 1
9 7 11 1
10 5 6 2
11 8 12 1
12 6 1 1
13 8 13 2
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