KEGG   COMPOUND: C14421
Entry
C14421                      Compound                               

Name
1-Nitropyrene
Formula
C16H9NO2
Exact mass
247.0633
Mol weight
247.2482
Structure
Brite
Carcinogens [BR:br08008]
 Group 2A: Probably carcinogenic to humans
  Compounds
   C14421  1-Nitropyrene
Other DBs
CAS: 5522-43-0
PubChem: 17395421
ChEBI: 34107
ChEMBL: CHEMBL167395
NIKKAJI: J1.838D
KCF data

ATOM        19
            1   C8x C    25.2700  -18.0600
            2   C8x C    25.2700  -19.4601
            3   C8x C    26.4825  -20.1601
            4   C8y C    27.6950  -19.4601
            5   C8y C    27.6950  -18.0600
            6   C8y C    26.4825  -17.3600
            7   C8y C    28.9074  -17.3600
            8   C8y C    28.9074  -15.9600
            9   C8x C    27.6950  -15.2600
            10  C8x C    26.4825  -15.9600
            11  C8x C    28.9074  -20.1601
            12  C8x C    30.1198  -19.4601
            13  C8y C    30.1198  -18.0600
            14  C8x C    31.3323  -17.3600
            15  C8x C    31.3323  -15.9600
            16  C8y C    30.1198  -15.2600
            17  N2b N    30.1198  -13.8601 #+
            18  O3a O    28.8926  -13.1515
            19  O3a O    31.5274  -13.1686 #-
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    6  10 2
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15    7  13 1
            16   13  14 2
            17   14  15 1
            18   15  16 2
            19    8  16 1
            20   16  17 1
            21   17  18 2
            22   17  19 1

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