KEGG   COMPOUND: C17101
Entry
C17101                      Compound                               
Name
3,5-Dinitroguaiacol
Formula
C7H6N2O6
Exact mass
214.0226
Mol weight
214.1323
Structure
Other DBs
CAS: 63975-57-5
PubChem: 96023574
ChEBI: 80927
NIKKAJI: J801.864B
LinkDB
KCF data

ATOM        15
            1   C8x C    12.4600  -16.4500
            2   C8y C    12.4600  -17.8500
            3   C8x C    13.6724  -18.5500
            4   C8y C    14.8849  -17.8500
            5   C8y C    14.8849  -16.4500
            6   C8y C    13.6724  -15.7500
            7   O1a O    13.6724  -14.3502
            8   N2b N    11.2476  -18.5500 #+
            9   N2b N    16.1160  -18.5610 #+
            10  O2a O    16.1160  -15.7390
            11  C1a C    17.3212  -16.4347
            12  O3a O     9.7721  -17.7896
            13  O3a O    11.2475  -19.9498 #-
            14  O3a O    17.7411  -17.8653
            15  O3a O    16.1157  -19.9499 #-
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 1
            12    8  12 2
            13    8  13 1
            14    9  14 2
            15    9  15 1

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