Marvin  02141116512D          

  9  9  0  0  0  0            999 V2000
    0.7145    1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.9964    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <ID>
CHEBI:27798

> <NAME>
nitrobenzene

> <DEFINITION>
A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44199; CHEBI:7588; CHEBI:116696; CHEBI:25551

> <SYNONYM>
oil of mirbane; Nitrobenzol; nitrobenzene; NITROBENZENE; Nitrobenzene

> <IUPAC_NAME>
nitrobenzene

> <FORMULA>
C6H5NO2

> <MASS>
123.10940

> <MONOISOTOPIC_MASS>
123.03203

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)c1ccccc1

> <INCHI>
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

> <INCHIKEY>
LQNUZADURLCDLV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
507540

> <CAS_REGISTRY_NUMBER>
98-95-3

> <GMELIN_REGISTRY_NUMBER>
50357

> <REAXYS_REGISTRY_NUMBER>
507540

> <CHEMIDPLUS>
98-95-3

> <HMDB_ACCESSION>
HMDB0041950

> <KEGG_COMPOUND_ACCESSION>
C06813

> <METACYC_ACCESSION>
BENZENE-NO2

> <NIST_CHEMISTRY_WEBBOOK>
98-95-3

> <PDBECHEM_ACCESSION>
NBZ

> <WIKIPEDIA_ACCESSION>
Nitrobenzene

> <PUBMED_CITATION>
11304127; 12595155

$$$$