Marvin  02041116452D          

 10 10  0  0  0  0            999 V2000
    7.9809   -7.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9809   -6.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954   -6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953   -7.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -7.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -6.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242   -6.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665   -6.3094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5521   -6.7219    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2665   -5.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <ID>
CHEBI:34346

> <NAME>
3-nitrophenol

> <DEFINITION>
A member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group.

> <STAR>
3

> <SYNONYM>
meta-nitrophenol; m-nitrophenol; m-Hydroxynitrobenzene; 3-nitrophenol; 3-Nitrophenol; 3-hydroxynitrobenzene; 1-hydroxy-3-nitrobenzene

> <IUPAC_NAME>
3-nitrophenol

> <FORMULA>
C6H5NO3

> <MASS>
139.10880

> <MONOISOTOPIC_MASS>
139.02694

> <CHARGE>
0

> <SMILES>
Oc1cccc(c1)[N+]([O-])=O

> <INCHI>
InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H

> <INCHIKEY>
RTZZCYNQPHTPPL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
554-84-7

> <GMELIN_REGISTRY_NUMBER>
3293

> <REAXYS_REGISTRY_NUMBER>
1907946

> <CHEMIDPLUS>
554-84-7

> <KEGG_COMPOUND_ACCESSION>
C14418

> <METACYC_ACCESSION>
CPD-9127

> <NIST_CHEMISTRY_WEBBOOK>
554-84-7

> <PUBMED_CITATION>
23763200; 24068503

$$$$