KEGG   COMPOUND: C11006Help
Entry
C11006                      Compound                               

Name
2,4-Dinitrotoluene;
2,4-DNT
Formula
C7H6N2O4
Exact mass
182.0328
Mol weight
182.1335
Structure
Mol fileKCF fileDB search
Reaction
Pathway
map00633  Nitrotoluene degradation
map01120  Microbial metabolism in diverse environments
map01220  Degradation of aromatic compounds
Enzyme
1.7.1.-         1.14.12.24
Brite
Carcinogens [BR:br08008]
 Group 2B: Possibly carcinogenic to humans
  Compounds
   C11006  2,4-Dinitrotoluene
BRITE hierarchy
Other DBs
CAS: 121-14-2
PubChem: 13189
ChEBI: 920
ChEMBL: CHEMBL259865
NIKKAJI: J2.922J
LinkDB All DBs
KCF data Show

ATOM        13
            1   C8x C    26.4215  -15.8718
            2   C8x C    26.4215  -17.2721
            3   C8y C    27.6381  -17.9757
            4   C8x C    28.8473  -17.2721
            5   C8y C    28.8473  -15.8718
            6   C8y C    27.6381  -15.1752
            7   C1a C    27.6398  -13.7751
            8   N2b N    30.0615  -15.1762 #+
            9   N2b N    27.6398  -19.3758 #+
            10  O3a O    31.2745  -15.8736
            11  O3a O    30.0625  -13.7759 #-
            12  O3a O    26.4271  -20.0739
            13  O3a O    28.8543  -20.0709 #-
BOND        13
            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

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