KEGG   COMPOUND: C17385
Entry
C17385                      Compound                               
Name
2-Methoxy-5-nitrophenol;
5-Nitroguaiacol
Formula
C7H7NO4
Exact mass
169.0375
Mol weight
169.1348
Structure
Brite
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Mononitroguaiacol
    C17385  5-Nitroguaiacol
Other DBs
CAS: 636-93-1
PubChem: 96023738
ChEBI: 81049
PDB-CCD: L8Q[PDBj]
NIKKAJI: J60.116K
LinkDB
KCF data

ATOM        12
            1   C8x C    22.7439  -17.5477
            2   C8x C    23.9372  -16.8457
            3   C8y C    21.5506  -16.8457
            4   C8y C    23.9372  -15.4419
            5   C8x C    21.5506  -15.4419
            6   C8y C    22.7439  -14.7400
            7   O1a O    22.7439  -13.3361
            8   O2a O    25.1558  -14.7449
            9   N2b N    20.3275  -17.5450 #+
            10  O3a O    19.1115  -16.8356
            11  O3a O    20.3219  -18.9666 #-
            12  C1a C    26.4265  -15.5850
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     6   7 1
            7     5   6 1
            8     4   8 1
            9     3   9 1
            10    9  10 2
            11    9  11 1
            12    8  12 1

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