KEGG   COMPOUND: C16391Help
Entry
C16391                      Compound                               

Name
Trinitrotoluene;
2,4,6-Trinitrotoluene
Formula
C7H5N3O6
Exact mass
227.0178
Mol weight
227.1311
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00633  Nitrotoluene degradation
map01120  Microbial metabolism in diverse environments
Enzyme
1.-.-.-
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C16391  2,4,6-Trinitrotoluene
BRITE hierarchy
Other DBs
CAS: 118-96-7
PubChem: 47205689
ChEBI: 46053
ChEMBL: CHEMBL1236345
PDB-CCD: TNL[PDBj]
NIKKAJI: J2.477E
KCF data Show

ATOM        16
            1   C8y C    26.8415  -23.7118
            2   C8x C    26.8415  -25.1121
            3   C8y C    28.0581  -25.8157
            4   C8x C    29.2673  -25.1121
            5   C8y C    29.2673  -23.7118
            6   C8y C    28.0581  -23.0152
            7   C1a C    28.0598  -21.6151
            8   N2b N    30.4815  -23.0162 #+
            9   N2b N    28.0598  -27.2158 #+
            10  O3a O    31.6945  -23.7136
            11  O3a O    30.4825  -21.6159 #-
            12  O3a O    26.8471  -27.9139
            13  O3a O    29.2743  -27.9109 #-
            14  N2b N    25.6152  -23.0004 #+
            15  O3a O    24.3923  -23.7028
            16  O3a O    25.6182  -21.6300 #-
BOND        16
            1     6   7 1
            2     1   2 2
            3     5   8 1
            4     2   3 1
            5     3   9 1
            6     3   4 2
            7     8  10 2
            8     4   5 1
            9     8  11 1
            10    5   6 2
            11    9  12 2
            12    6   1 1
            13    9  13 1
            14    1  14 1
            15   14  15 2
            16   14  16 1

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Ontology (1)   
   KEGG BRITE (1)   
Pathway (2)   
   KEGG PATHWAY (2)   
Drug (1)   
   CHEMBL (1)   
Chemical substance (5)   
   PubChem (1)   
   ChEBI (1)   
   HSDB (1)   
   NIKKAJI (1)   
   PDB-CCD (1)   
Chemical reaction (3)   
   KEGG REACTION (3)   
Gene (3400)   
   KEGG GENES (3400)   
All databases (3412)   

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