Marvin  02031116212D          

 13 13  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5 11  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6 13  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  4   8   1   9  -1  11   1  12  -1
M  END
> <ID>
CHEBI:920

> <NAME>
2,4-dinitrotoluene

> <DEFINITION>
A dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene.

> <STAR>
3

> <SYNONYM>
DNT; 2,4-DNT; 2,4-DNT; 2,4-dinitrotoluol; 2,4-Dinitrotoluene; 2,4-dinitrotoluene; 2,4-dinitromethylbenzene; 2,4-dinitro-1-methylbenzene

> <IUPAC_NAME>
1-methyl-2,4-dinitrobenzene

> <FORMULA>
C7H6N2O4

> <MASS>
182.13350

> <MONOISOTOPIC_MASS>
182.03276

> <CHARGE>
0

> <SMILES>
Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3

> <INCHIKEY>
RMBFBMJGBANMMK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
121-14-2

> <REAXYS_REGISTRY_NUMBER>
1912834

> <CHEMIDPLUS>
121-14-2

> <KEGG_COMPOUND_ACCESSION>
C11006

> <NIST_CHEMISTRY_WEBBOOK>
121-14-2

> <WIKIPEDIA_ACCESSION>
2,4-Dinitrotoluene

> <PUBMED_CITATION>
24467368; 24893713

$$$$