Marvin  03221010262D          

 16 16  0  0  0  0            999 V2000
   -1.1786    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    0.5009    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.1491    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.5009    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2504    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    0.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.9741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    0.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  6   8   1   9   1  10   1  12  -1  13  -1  16  -1
M  END
> <ID>
CHEBI:59049

> <NAME>
2,3,6-trinitrophenol

> <DEFINITION>
Phenol substituted with nitro groups at both ortho-positions and at the meta-position.

> <STAR>
3

> <IUPAC_NAME>
2,3,6-trinitrophenol

> <FORMULA>
C6H3N3O7

> <MASS>
229.10390

> <MONOISOTOPIC_MASS>
228.99710

> <CHARGE>
0

> <SMILES>
Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

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

> <INCHIKEY>
UPOHJPYGIYINKG-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
3149687

$$$$