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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:31:46 UTC

Update Date

2021-09-26 22:53:56 UTC

HMDB ID

HMDB0245463

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4-Dinitrophenylhydrazine

Description

2,4-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

$$$$

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydrazino-2,4-dinitrobenzene	ChEBI
2,4-DNP Hydrazine	ChEBI
2,4-DNPH	ChEBI
Brady's reagent	ChEBI
2,4-Dinitro-3,5,6-trideuterophenylhydrazine	HMDB

Chemical Formula

C₆H₆N₄O₄

Average Molecular Weight

198.138

Monoisotopic Molecular Weight

198.038904689

IUPAC Name

(2,4-dinitrophenyl)hydrazine

Traditional Name

2,4-dinitrophenylhydrazine

CAS Registry Number

Not 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 Key

HORQAOAYAYGIBM-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:66932 )
phenylhydrazines (CHEBI:66932 )
a small molecule (DINITROPHENYLHYDRAZINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.27	ALOGPS
logP	1.89	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	4.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	16.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	139.844	30932474
DeepCCS	[M-H]-	137.486	30932474
DeepCCS	[M-2H]-	172.241	30932474
DeepCCS	[M+Na]+	147.804	30932474
AllCCS	[M+H]+	141.6	32859911
AllCCS	[M+H-H2O]+	137.6	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	135.2	32859911
AllCCS	[M+Na-2H]-	135.6	32859911
AllCCS	[M+HCOO]-	136.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.6222 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1455.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	457.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	289.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	436.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	589.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	295.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1096.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	402.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1115.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	565.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	405.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	179.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dinitrophenylhydrazine	NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O	2965.6	Standard polar	33892256
2,4-Dinitrophenylhydrazine	NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O	1990.1	Standard non polar	33892256
2,4-Dinitrophenylhydrazine	NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O	2169.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dinitrophenylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2245.2	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2184.8	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #1	C[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2794.9	Standard polar	33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2095.9	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2148.7	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TMS,isomer #2	C[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2948.6	Standard polar	33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2248.3	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2139.8	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #1	C[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2637.4	Standard polar	33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2136.2	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2119.0	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TMS,isomer #2	C[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2447.1	Standard polar	33892256
2,4-Dinitrophenylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2182.1	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2175.6	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])N([Si](C)(C)C)[Si](C)(C)C	2379.4	Standard polar	33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2531.5	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2316.0	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2858.0	Standard polar	33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2403.5	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2289.2	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(N)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2982.1	Standard polar	33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2725.2	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2546.1	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(NC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2724.5	Standard polar	33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2691.8	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2528.9	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2607.3	Standard polar	33892256
2,4-Dinitrophenylhydrazine,3TBDMS,isomer #1	CC(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)C	2932.5	Semi standard non polar	33892256
2,4-Dinitrophenylhydrazine,3TBDMS,isomer #1	CC(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)C	2828.1	Standard non polar	33892256
2,4-Dinitrophenylhydrazine,3TBDMS,isomer #1	CC(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)C	2572.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dinitrophenylhydrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ugj-5900000000-8e2ed3fc1b07f579b9e0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dinitrophenylhydrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 10V, Positive-QTOF	splash10-0002-0900000000-4b582a9248589ab0a07a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 20V, Positive-QTOF	splash10-0f89-0900000000-c3f3247186898ea64543	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 40V, Positive-QTOF	splash10-0ue9-1900000000-bb88516fce352bfd2ca4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 10V, Negative-QTOF	splash10-0002-0900000000-74b50e5606cbf20b6a5e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 20V, Negative-QTOF	splash10-0002-0900000000-400b212c81fa4593809f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dinitrophenylhydrazine 40V, Negative-QTOF	splash10-0002-1900000000-3fe3f903dbf2c4c548ff	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3001507

KEGG Compound ID

C11283

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2,4-Dinitrophenylhydrazine

METLIN ID

Not Available

PubChem Compound

3772977

PDB ID

Not Available

ChEBI ID

66932

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2,4-Dinitrophenylhydrazine (HMDB0245463)

MOL for HMDB0245463 (2,4-Dinitrophenylhydrazine)

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

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

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

PDB for HMDB0245463 (2,4-Dinitrophenylhydrazine)

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

SMILES for HMDB0245463 (2,4-Dinitrophenylhydrazine)

INCHI for HMDB0245463 (2,4-Dinitrophenylhydrazine)

Structure for HMDB0245463 (2,4-Dinitrophenylhydrazine)

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

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra