Hmdb loader

Showing metabocard for 2,4-Dinitrophenylhydrazine (HMDB0245463)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:46 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245463
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dinitrophenylhydrazine
Description2,4-Dinitrophenylhydrazine, also known as 1-hydrazino-2,4-dinitrobenzene or 2,4-DNP hydrazine, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on 2,4-Dinitrophenylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dinitrophenylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dinitrophenylhydrazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245463 (2,4-Dinitrophenylhydrazine)


  Mrv1652306031609412D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  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
    0.0000   -0.0000    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    1.2375    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    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   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
   -0.0000   -1.6500    0.0000 O   0  0  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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245463 (2,4-Dinitrophenylhydrazine)

HMDB0245463
     RDKit          3D
2,4-Dinitrophenylhydrazine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.1870   -0.1310    0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    0.2633   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.0068   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -1.2903   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6072   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.6210   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.9489    0.1303 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0523   -0.0317    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -2.2490    0.1488 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3729    0.6691    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.0022   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    2.3406   -0.0084 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4349    3.2437   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.6137    0.1674 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9862   -1.1655    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.3881    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    0.7154   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.0402   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.6153   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    1.4571    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  3  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
Download

3D SDF for HMDB0245463 (2,4-Dinitrophenylhydrazine)


  Mrv1652306031609412D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  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
    0.0000   -0.0000    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    1.2375    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    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   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
   -0.0000   -1.6500    0.0000 O   0  0  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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245463

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2

> <INCHI_KEY>
HORQAOAYAYGIBM-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O4

> <MOLECULAR_WEIGHT>
198.138

> <EXACT_MASS>
198.038904689

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.450337174480353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,4-dinitrophenyl)hydrazine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.8948568043333331

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.437055776010652

> <JCHEM_PKA_STRONGEST_BASIC>
4.327426948029999

> <JCHEM_POLAR_SURFACE_AREA>
129.68999999999997

> <JCHEM_REFRACTIVITY>
50.414100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitrophenylhydrazine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245463 (2,4-Dinitrophenylhydrazine)

HMDB0245463
     RDKit          3D
2,4-Dinitrophenylhydrazine
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.1870   -0.1310    0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    0.2633   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.0068   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -1.2903   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6072   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -0.6210   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.9489    0.1303 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0523   -0.0317    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -2.2490    0.1488 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3729    0.6691    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.0022   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    2.3406   -0.0084 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4349    3.2437   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    2.6137    0.1674 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9862   -1.1655    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.3881    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    0.7154   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -2.0402   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -2.6153   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    1.4571    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  3  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
 10 20  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
Download

PDB for HMDB0245463 (2,4-Dinitrophenylhydrazine)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.000   4.620   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    9                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5   10                                                  
CONECT    7    8                                                            
CONECT    8    5    7                                                       
CONECT    9    4   11   12                                                  
CONECT   10    6   13   14                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0245463 (2,4-Dinitrophenylhydrazine)

COMPND    HMDB0245463
HETATM    1  N1  UNL     1      -3.187  -0.131   0.607  1.00  0.00           N  
HETATM    2  N2  UNL     1      -2.303   0.263  -0.445  1.00  0.00           N  
HETATM    3  C1  UNL     1      -0.917   0.007  -0.339  1.00  0.00           C  
HETATM    4  C2  UNL     1      -0.438  -1.290  -0.411  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.891  -1.607  -0.260  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.845  -0.621  -0.016  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.205  -0.949   0.130  1.00  0.00           N1+
HETATM    8  O1  UNL     1       4.052  -0.032   0.184  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.676  -2.249   0.149  1.00  0.00           O1-
HETATM   10  C5  UNL     1       1.373   0.669   0.056  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.019   1.002  -0.102  1.00  0.00           C  
HETATM   12  N4  UNL     1      -0.396   2.341  -0.008  1.00  0.00           N1+
HETATM   13  O3  UNL     1       0.435   3.244  -0.052  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.727   2.614   0.167  1.00  0.00           O1-
HETATM   15  H1  UNL     1      -2.986  -1.166   0.784  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.948   0.388   1.495  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.725   0.715  -1.255  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.216  -2.040  -0.622  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.237  -2.615  -0.326  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.109   1.457   0.264  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   17
CONECT    3    4    4   11
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   10
CONECT    7    8    8    9
CONECT   10   11   11   20
CONECT   11   12
CONECT   12   13   13   14
END
Download

SMILES for HMDB0245463 (2,4-Dinitrophenylhydrazine)

NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
Download

INCHI for HMDB0245463 (2,4-Dinitrophenylhydrazine)

InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydrazino-2,4-dinitrobenzeneChEBI
2,4-DNP HydrazineChEBI
2,4-DNPHChEBI
Brady's reagentChEBI
2,4-Dinitro-3,5,6-trideuterophenylhydrazineHMDB
Chemical FormulaC6H6N4O4
Average Molecular Weight198.138
Monoisotopic Molecular Weight198.038904689
IUPAC Name(2,4-dinitrophenyl)hydrazine
Traditional Name2,4-dinitrophenylhydrazine
CAS Registry NumberNot Available
SMILES
NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2
InChI KeyHORQAOAYAYGIBM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Phenylhydrazine
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrazine derivative
  • Organic zwitterion
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.27ALOGPS
logP1.89ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.44ChemAxon
pKa (Strongest Basic)4.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.41 m³·mol⁻¹ChemAxon
Polarizability16.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.84430932474
DeepCCS[M-H]-137.48630932474
DeepCCS[M-2H]-172.24130932474
DeepCCS[M+Na]+147.80430932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.632859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-135.232859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DinitrophenylhydrazineNNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O2965.6Standard polar33892256
2,4-DinitrophenylhydrazineNNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O1990.1Standard non polar33892256
2,4-DinitrophenylhydrazineNNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O2169.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dinitrophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2245.2Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2184.8Standard non polar33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #1C[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2794.9Standard polar33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2095.9Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2148.7Standard non polar33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #2C[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2948.6Standard polar33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C2248.3Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C2139.8Standard non polar33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #1C[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C2637.4Standard polar33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C2136.2Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C2119.0Standard non polar33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #2C[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C2447.1Standard polar33892256
2,4-Dinitrophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C2182.1Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C2175.6Standard non polar33892256
2,4-Dinitrophenylhydrazine,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C2379.4Standard polar33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2531.5Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2316.0Standard non polar33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2858.0Standard polar33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2403.5Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2289.2Standard non polar33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]2982.1Standard polar33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C2725.2Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C2546.1Standard non polar33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C2724.5Standard polar33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C2691.8Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C2528.9Standard non polar33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C2607.3Standard polar33892256
2,4-Dinitrophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2932.5Semi standard non polar33892256
2,4-Dinitrophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2828.1Standard non polar33892256
2,4-Dinitrophenylhydrazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2572.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitrophenylhydrazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ugj-5900000000-8e2ed3fc1b07f579b9e02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitrophenylhydrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 10V, Positive-QTOFsplash10-0002-0900000000-4b582a9248589ab0a07a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 20V, Positive-QTOFsplash10-0f89-0900000000-c3f3247186898ea645432019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 40V, Positive-QTOFsplash10-0ue9-1900000000-bb88516fce352bfd2ca42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 10V, Negative-QTOFsplash10-0002-0900000000-74b50e5606cbf20b6a5e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 20V, Negative-QTOFsplash10-0002-0900000000-400b212c81fa4593809f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 40V, Negative-QTOFsplash10-0002-1900000000-3fe3f903dbf2c4c548ff2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3001507
KEGG Compound IDC11283
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,4-Dinitrophenylhydrazine
METLIN IDNot Available
PubChem Compound3772977
PDB IDNot Available
ChEBI ID66932
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]