Marvin  02031116202D          

 13 13  0  0  0  0            999 V2000
   -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
    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
    0.0000    1.6500    0.0000 O   0  0  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
    0.7145   -2.0625    0.0000 O   0  5  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
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  4   8  -1   9  -1  10   1  12   1
M  END
> <ID>
CHEBI:42017

> <NAME>
2,4-dinitrophenol

> <DEFINITION>
A dinitrophenol having the nitro groups at the 2- and 4-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42013; CHEBI:918

> <SYNONYM>
alpha-dinitrophenol; 2,4-DNP; 2,4-DINITROPHENOL; 2,4-Dinitrophenol; 1-hydroxy-2,4-dinitrobenzene

> <IUPAC_NAME>
2,4-dinitrophenol

> <FORMULA>
C6H4N2O5

> <MASS>
184.10640

> <MONOISOTOPIC_MASS>
184.01202

> <CHARGE>
0

> <SMILES>
Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <INCHIKEY>
UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1246142

> <CAS_REGISTRY_NUMBER>
51-28-5

> <GMELIN_REGISTRY_NUMBER>
103005

> <REAXYS_REGISTRY_NUMBER>
1246142

> <CHEMIDPLUS>
51-28-5

> <DRUGBANK_ACCESSION>
DB04528

> <KEGG_COMPOUND_ACCESSION>
C02496

> <LINCS_ACCESSION>
LSM-20951

> <METACYC_ACCESSION>
CPD-8179

> <NIST_CHEMISTRY_WEBBOOK>
51-28-5

> <PDBECHEM_ACCESSION>
DNF

> <WIKIPEDIA_ACCESSION>
2,4-Dinitrophenol

> <PUBMED_CITATION>
10509480; 10888472; 13532746; 15307184; 16661637; 18505478; 25281383; 5959282; 9129253

$$$$