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Showing metabocard for 4-Nitro-o-phenylenediamine (HMDB0246528)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:32:45 UTC
Update Date2021-09-26 22:55:40 UTC
HMDB IDHMDB0246528
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitro-o-phenylenediamine
Description4-nitro-1,2-phenylenediamine, also known as 1,2-diamino-4-nitrobenzene or 4-nitro-1,2-diaminobenzene, 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 a significant number of articles have been published on 4-nitro-1,2-phenylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitro-o-phenylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitro-o-phenylenediamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246528 (4-Nitro-o-phenylenediamine)


  Mrv1533004261507022D          

 11 11  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  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  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
  3 11  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
Download

3D MOL for HMDB0246528 (4-Nitro-o-phenylenediamine)

HMDB0246528
     RDKit          3D
4-Nitro-o-phenylenediamine
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1917    1.4715   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.8410   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    1.3723   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.7002   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.4937   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.1734   -0.0643 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8276   -0.7494   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.3632    0.6195 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4356   -1.0248    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.3687    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.9041    1.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    1.9625   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.4667    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    2.3064   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.1259   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -1.9713    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -1.3887    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.8093    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  1  0
M  CHG  2   6   1   8  -1
M  END
Download

3D SDF for HMDB0246528 (4-Nitro-o-phenylenediamine)


  Mrv1533004261507022D          

 11 11  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  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  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
  3 11  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0246528

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(N)C=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2

> <INCHI_KEY>
RAUWPNXIALNKQM-UHFFFAOYSA-N

> <FORMULA>
C6H7N3O2

> <MOLECULAR_WEIGHT>
153.141

> <EXACT_MASS>
153.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.061863025033604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrobenzene-1,2-diamine

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.25537809733333316

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.8586247932925

> <JCHEM_PKA_STRONGEST_BASIC>
1.7787577879398186

> <JCHEM_POLAR_SURFACE_AREA>
95.17999999999999

> <JCHEM_REFRACTIVITY>
41.779300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-nitroaniline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246528 (4-Nitro-o-phenylenediamine)

HMDB0246528
     RDKit          3D
4-Nitro-o-phenylenediamine
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.1917    1.4715   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    0.8410   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    1.3723   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.7002   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -0.4937   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.1734   -0.0643 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.8276   -0.7494   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.3632    0.6195 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4356   -1.0248    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.3687    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.9041    1.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    1.9625   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.4667    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    2.3064   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.1259   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -1.9713    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -1.3887    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.8093    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
 11 17  1  0
 11 18  1  0
M  CHG  2   6   1   8  -1
M  END
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PDB for HMDB0246528 (4-Nitro-o-phenylenediamine)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         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+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
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                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246528 (4-Nitro-o-phenylenediamine)

COMPND    HMDB0246528
HETATM    1  N1  UNL     1      -2.192   1.472  -0.274  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.924   0.841  -0.245  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.188   1.372  -0.866  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.407   0.700  -0.799  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.547  -0.494  -0.127  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.797  -1.173  -0.064  1.00  0.00           N1+
HETATM    7  O1  UNL     1       3.828  -0.749  -0.598  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.886  -2.363   0.619  1.00  0.00           O1-
HETATM    9  C5  UNL     1       0.436  -1.025   0.493  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.786  -0.369   0.437  1.00  0.00           C  
HETATM   11  N3  UNL     1      -1.935  -0.904   1.070  1.00  0.00           N  
HETATM   12  H1  UNL     1      -2.488   1.962  -1.138  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.845   1.467   0.535  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.070   2.306  -1.390  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.257   1.126  -1.285  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.490  -1.971   1.042  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.870  -1.389   1.971  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.865  -0.809   0.621  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10   10   16
CONECT   10   11
CONECT   11   17   18
END
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SMILES for HMDB0246528 (4-Nitro-o-phenylenediamine)

NC1=C(N)C=C(C=C1)[N+]([O-])=O
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INCHI for HMDB0246528 (4-Nitro-o-phenylenediamine)

InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-Diamino-4-nitrobenzeneChEBI
2-Amino-4-nitroanilineChEBI
3,4-DiaminonitrobenzeneChEBI
4-Nitro-1,2-benzenediamineChEBI
4-Nitro-1,2-diaminobenzeneChEBI
4-Nitro-O-phenylenediamineChEBI
p-Nitro-O-phenylendiamineChEBI
p-Nitro-O-phenylenediamineChEBI
4-Nitro-1,2-phenylenediamineMeSH
Chemical FormulaC6H7N3O2
Average Molecular Weight153.141
Monoisotopic Molecular Weight153.053826477
IUPAC Name4-nitrobenzene-1,2-diamine
Traditional Name2-amino-4-nitroaniline
CAS Registry NumberNot Available
SMILES
NC1=C(N)C=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
InChI KeyRAUWPNXIALNKQM-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
  • Aniline or substituted anilines
  • 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
  • Organic nitrogen compound
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen 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
logP0.84ALOGPS
logP0.26ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.86ChemAxon
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.18 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.78 m³·mol⁻¹ChemAxon
Polarizability14.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.03830932474
DeepCCS[M-H]-131.7430932474
DeepCCS[M-2H]-168.50530932474
DeepCCS[M+Na]+143.75530932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-130.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Nitro-o-phenylenediamineNC1=C(N)C=C(C=C1)[N+]([O-])=O2818.2Standard polar33892256
4-Nitro-o-phenylenediamineNC1=C(N)C=C(C=C1)[N+]([O-])=O1628.6Standard non polar33892256
4-Nitro-o-phenylenediamineNC1=C(N)C=C(C=C1)[N+]([O-])=O1938.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Nitro-o-phenylenediamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N1925.9Semi standard non polar33892256
4-Nitro-o-phenylenediamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N1853.4Standard non polar33892256
4-Nitro-o-phenylenediamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N2642.4Standard polar33892256
4-Nitro-o-phenylenediamine,1TMS,isomer #2C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N1889.4Semi standard non polar33892256
4-Nitro-o-phenylenediamine,1TMS,isomer #2C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N1837.1Standard non polar33892256
4-Nitro-o-phenylenediamine,1TMS,isomer #2C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N2627.9Standard polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C1995.4Semi standard non polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C1986.9Standard non polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C2190.5Standard polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N)[Si](C)(C)C1959.6Semi standard non polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N)[Si](C)(C)C1939.8Standard non polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N)[Si](C)(C)C2338.6Standard polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #3C[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1N)[Si](C)(C)C1904.3Semi standard non polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #3C[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1N)[Si](C)(C)C1928.6Standard non polar33892256
4-Nitro-o-phenylenediamine,2TMS,isomer #3C[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1N)[Si](C)(C)C2338.1Standard polar33892256
4-Nitro-o-phenylenediamine,3TMS,isomer #1C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N([Si](C)(C)C)[Si](C)(C)C2041.2Semi standard non polar33892256
4-Nitro-o-phenylenediamine,3TMS,isomer #1C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N([Si](C)(C)C)[Si](C)(C)C2039.5Standard non polar33892256
4-Nitro-o-phenylenediamine,3TMS,isomer #1C[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N([Si](C)(C)C)[Si](C)(C)C2043.8Standard polar33892256
4-Nitro-o-phenylenediamine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C2031.2Semi standard non polar33892256
4-Nitro-o-phenylenediamine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C2056.5Standard non polar33892256
4-Nitro-o-phenylenediamine,3TMS,isomer #2C[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C2043.7Standard polar33892256
4-Nitro-o-phenylenediamine,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2064.6Semi standard non polar33892256
4-Nitro-o-phenylenediamine,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2176.2Standard non polar33892256
4-Nitro-o-phenylenediamine,4TMS,isomer #1C[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1917.7Standard polar33892256
4-Nitro-o-phenylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N2232.0Semi standard non polar33892256
4-Nitro-o-phenylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N2044.1Standard non polar33892256
4-Nitro-o-phenylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N2730.0Standard polar33892256
4-Nitro-o-phenylenediamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N2173.4Semi standard non polar33892256
4-Nitro-o-phenylenediamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N2008.5Standard non polar33892256
4-Nitro-o-phenylenediamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N2707.6Standard polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C(C)(C)C2552.1Semi standard non polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C(C)(C)C2363.0Standard non polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N[Si](C)(C)C(C)(C)C2367.4Standard polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N)[Si](C)(C)C(C)(C)C2506.8Semi standard non polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N)[Si](C)(C)C(C)(C)C2335.9Standard non polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N)[Si](C)(C)C(C)(C)C2438.0Standard polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1N)[Si](C)(C)C(C)(C)C2428.7Semi standard non polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1N)[Si](C)(C)C(C)(C)C2314.2Standard non polar33892256
4-Nitro-o-phenylenediamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC([N+](=O)[O-])=CC=C1N)[Si](C)(C)C(C)(C)C2441.1Standard polar33892256
4-Nitro-o-phenylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2779.8Semi standard non polar33892256
4-Nitro-o-phenylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2644.8Standard non polar33892256
4-Nitro-o-phenylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC([N+](=O)[O-])=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2367.8Standard polar33892256
4-Nitro-o-phenylenediamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2766.5Semi standard non polar33892256
4-Nitro-o-phenylenediamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2665.4Standard non polar33892256
4-Nitro-o-phenylenediamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2369.2Standard polar33892256
4-Nitro-o-phenylenediamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2966.4Semi standard non polar33892256
4-Nitro-o-phenylenediamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2905.8Standard non polar33892256
4-Nitro-o-phenylenediamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C([N+](=O)[O-])C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2350.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitro-o-phenylenediamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pdr-7900000000-935338e6d56914214c302021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Nitro-o-phenylenediamine 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 - 4-Nitro-o-phenylenediamine 10V, Positive-QTOFsplash10-0udi-0900000000-6e6783296513f4b8bda52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitro-o-phenylenediamine 20V, Positive-QTOFsplash10-004j-0900000000-f6b5b2a86ea66a95576e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitro-o-phenylenediamine 40V, Positive-QTOFsplash10-0f97-3900000000-c07ee74d30c7fe5705e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitro-o-phenylenediamine 10V, Negative-QTOFsplash10-0udi-0900000000-887df2b2b134510fd2842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitro-o-phenylenediamine 20V, Negative-QTOFsplash10-0udi-0900000000-683f3b6b9c43948216a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Nitro-o-phenylenediamine 40V, Negative-QTOFsplash10-0f6x-2900000000-fecef3e1e2cc4990036d2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID4286892
KEGG Compound IDC19384
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID67116
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1205331
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 ]