Marvin  02141117032D          

 16 16  0  0  0  0            999 V2000
    0.0000    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7219    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7531    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7012   -2.1656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7219    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  6   8   1  10  -1  11   1  12  -1  14   1  16  -1
M  END
> <ID>
CHEBI:46149

> <NAME>
picric acid

> <DEFINITION>
A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46148; CHEBI:32972

> <SYNONYM>
TNP; Pikrinsaeure; PICRIC ACID; CI 10305; C.I. 10305; acide picrique; 2-hydroxy-1,3,5-trinitrobenzene

> <IUPAC_NAME>
2,4,6-trinitrophenol

> <FORMULA>
C6H3N3O7

> <MASS>
229.10390

> <MONOISOTOPIC_MASS>
228.99710

> <CHARGE>
0

> <SMILES>
Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H

> <INCHIKEY>
OXNIZHLAWKMVMX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
423400

> <CAS_REGISTRY_NUMBER>
88-89-1

> <GMELIN_REGISTRY_NUMBER>
5312

> <REAXYS_REGISTRY_NUMBER>
423400

> <CHEMIDPLUS>
88-89-1

> <DRUGBANK_ACCESSION>
DB03651

> <METACYC_ACCESSION>
CPD-17566

> <NIST_CHEMISTRY_WEBBOOK>
88-89-1

> <PDBECHEM_ACCESSION>
TNF

> <WIKIPEDIA_ACCESSION>
Picric_acid

> <PUBMED_CITATION>
9317162

$$$$