KEGG   COMPOUND: C06813Help
Entry
C06813                      Compound                               

Name
Nitrobenzene;
Nitrobenzol
Formula
C6H5NO2
Exact mass
123.032
Mol weight
123.1094
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00627  Aminobenzoate degradation
map01120  Microbial metabolism in diverse environments
map01220  Degradation of aromatic compounds
Enzyme
1.7.1.16        1.14.12.23
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C06813  Nitrobenzene
BRITE hierarchy
Other DBs
CAS: 98-95-3
PubChem: 9032
ChEBI: 27798
ChEMBL: CHEMBL15750
PDB-CCD: NBZ[PDBj]
3DMET: B01056
NIKKAJI: J3.989F
KCF data Show

ATOM        9
            1   C8y C    28.8761  -16.6074
            2   C8x C    27.6601  -17.3032
            3   C8x C    30.0863  -17.3032
            4   N2b N    28.8761  -15.2102 #+
            5   C8x C    27.6601  -18.7063
            6   C8x C    30.0863  -18.7063
            7   O3a O    30.4421  -14.4386 #-
            8   O3a O    27.6659  -14.5086
            9   C8x C    28.8761  -19.4020
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2

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