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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:47:43 UTC

Update Date

2021-09-26 22:54:22 UTC

HMDB ID

HMDB0245740

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2,4-Dinitrophenyl)ethylenediamine

Description

N-(2,4-Dinitrophenyl)ethylenediamine, also known as DNPED, belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group. Based on a literature review a significant number of articles have been published on N-(2,4-Dinitrophenyl)ethylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2,4-dinitrophenyl)ethylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2,4-Dinitrophenyl)ethylenediamine 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


  Mrv1652309112100482D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0245740

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2

> <INCHI_KEY>
AIUKPEQJKQUQKZ-UHFFFAOYSA-N

> <FORMULA>
C8H10N4O4

> <MOLECULAR_WEIGHT>
226.192

> <EXACT_MASS>
226.070204818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.661215986229863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-(2,4-dinitrophenyl)ethane-1,2-diamine

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.1790085133333332

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.256574362101714

> <JCHEM_PKA_STRONGEST_BASIC>
9.588371743135905

> <JCHEM_POLAR_SURFACE_AREA>
124.33

> <JCHEM_REFRACTIVITY>
56.842600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-(2,4-dinitrophenyl)ethane-1,2-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O-1
HETATM   13  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245740
HETATM    1  N1  UNL     1       3.920   0.055   0.635  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.291  -1.240   0.546  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.834  -1.196   0.920  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.143  -0.291   0.017  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.234  -0.031   0.109  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.963  -0.606   1.170  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.304  -0.349   1.316  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.957   0.479   0.419  1.00  0.00           C  
HETATM    9  N3  UNL     1      -4.346   0.700   0.633  1.00  0.00           N1+
HETATM   10  O1  UNL     1      -4.916   0.165   1.582  1.00  0.00           O  
HETATM   11  O2  UNL     1      -5.060   1.502  -0.206  1.00  0.00           O1-
HETATM   12  C7  UNL     1      -2.265   1.045  -0.617  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.902   0.776  -0.756  1.00  0.00           C  
HETATM   14  N4  UNL     1      -0.278   1.398  -1.845  1.00  0.00           N1+
HETATM   15  O3  UNL     1      -0.708   2.493  -2.254  1.00  0.00           O  
HETATM   16  O4  UNL     1       0.784   0.863  -2.482  1.00  0.00           O1-
HETATM   17  H1  UNL     1       4.674   0.103  -0.072  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.218   0.827   0.538  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.373  -1.575  -0.509  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.830  -1.971   1.183  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.749  -0.750   1.943  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.388  -2.194   0.948  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.730   0.165  -0.695  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.404  -1.249   1.847  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.842  -0.808   2.148  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.756   1.689  -1.321  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23
CONECT    5    6    6   13
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   15   15   16
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DNPED	HMDB

Chemical Formula

C₈H₁₀N₄O₄

Average Molecular Weight

226.192

Monoisotopic Molecular Weight

226.070204818

IUPAC Name

N1-(2,4-dinitrophenyl)ethane-1,2-diamine

Traditional Name

N1-(2,4-dinitrophenyl)ethane-1,2-diamine

CAS Registry Number

Not Available

SMILES

NCCNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2

InChI Key

AIUKPEQJKQUQKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Nitrobenzene
Nitroaromatic compound
Phenylalkylamine
Secondary aliphatic/aromatic amine
C-nitro compound
Organic nitro compound
Organic oxoazanium
Secondary amine
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic zwitterion
Organopnictogen compound
Primary amine
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.73	ALOGPS
logP	1.18	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.33 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.84 m³·mol⁻¹	ChemAxon
Polarizability	20.66 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]+	141.118	30932474
DeepCCS	[M-H]-	137.858	30932474
DeepCCS	[M-2H]-	173.527	30932474
DeepCCS	[M+Na]+	149.591	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.1	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	146.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2,4-Dinitrophenyl)ethylenediamine	NCCNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	3089.2	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine	NCCNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	2235.7	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine	NCCNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	2288.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2,4-Dinitrophenyl)ethylenediamine,1TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2440.1	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2439.0	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TMS,isomer #1	C[Si](C)(C)NCCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3112.5	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2246.1	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2342.6	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3084.9	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2554.2	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2566.9	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TMS,isomer #1	C[Si](C)(C)N(CCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2968.5	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2403.0	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2487.4	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TMS,isomer #2	C[Si](C)(C)NCCN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2723.0	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,3TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2465.1	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,3TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2651.9	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,3TMS,isomer #1	C[Si](C)(C)N(CCN([Si](C)(C)C)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2630.3	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2679.1	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2622.0	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3140.3	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2569.2	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2479.4	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3127.4	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	3028.8	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2914.5	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNC1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2982.5	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2918.8	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2839.2	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2857.5	Standard polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3220.5	Semi standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	3153.5	Standard non polar	33892256
N-(2,4-Dinitrophenyl)ethylenediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2810.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,4-Dinitrophenyl)ethylenediamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-3910000000-e32c18a9c856611cd962	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2,4-Dinitrophenyl)ethylenediamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

147688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

168833

PDB ID

Not Available

ChEBI ID

Not Available

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 N-(2,4-Dinitrophenyl)ethylenediamine (HMDB0245740)

MOL for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

3D MOL for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

3D SDF for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

3D-SDF for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

PDB for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

3D PDB for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

SMILES for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

INCHI for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

Structure for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

3D Structure for HMDB0245740 (N-(2,4-Dinitrophenyl)ethylenediamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra