Marvin  06041312572D          

 16 16  0  0  0  0            999 V2000
   15.5695  -21.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8550  -21.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695  -22.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1406  -21.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8551  -22.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1406  -22.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8551  -23.6541    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.5696  -24.0666    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1406  -24.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4261  -21.1791    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.7116  -21.5917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.4260  -20.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2839  -21.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9984  -21.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2839  -20.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2840  -22.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  5  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
  4 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
  1 13  1  0  0  0  0
  3 16  1  0  0  0  0
M  CHG  4   7   1   8  -1  10   1  11  -1
M  END
> <ID>
CHEBI:53648

> <NAME>
3,5-dinitrosalicylic acid

> <DEFINITION>
A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1409

> <SYNONYM>
o-DNCP; o-dinitrocarboxylphenol; DNSA; DNS; 3,5-Dinitrosalicylic acid; 3,5-Dinitrosalicylate; 3,5-dinitro-2-salicylic acid; 3,5-Dinitro-2-hydroxybenzoic acid

> <IUPAC_NAME>
2-hydroxy-3,5-dinitrobenzoic acid

> <FORMULA>
C7H4N2O7

> <MASS>
228.11590

> <MONOISOTOPIC_MASS>
228.00185

> <CHARGE>
0

> <SMILES>
OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)

> <INCHIKEY>
LWFUFLREGJMOIZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2220661

> <CAS_REGISTRY_NUMBER>
609-99-4

> <GMELIN_REGISTRY_NUMBER>
5309

> <REAXYS_REGISTRY_NUMBER>
2220661

> <CHEMIDPLUS>
609-99-4

> <KEGG_COMPOUND_ACCESSION>
C11319

> <NIST_CHEMISTRY_WEBBOOK>
609-99-4

> <WIKIPEDIA_ACCESSION>
3,5-Dinitrosalicylic acid

> <PUBMED_CITATION>
10919335; 1650428; 23103512; 24612932; 6182245

$$$$