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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:43:03 UTC

Update Date

2021-09-26 23:11:00 UTC

HMDB ID

HMDB0255841

Secondary Accession Numbers

None

Metabolite Identification

Common Name

o-Aminoazotoluene

Description

o-Aminoazotoluene belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on o-Aminoazotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-aminoazotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o-Aminoazotoluene 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

HMDB0255841
     RDKit          3D
o-Aminoazotoluene
 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.2965   -1.7135    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -0.5917    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.9182    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    0.0831    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.2453    0.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.0824   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.3970   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.6406    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.8994    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -0.9512    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.2906   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.5525   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    1.9065   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    1.3880    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    1.7481    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    0.7289    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    1.0559    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.3344   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -2.4313   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -2.2294    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.9489    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.3993    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.8771    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.1281    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    1.0914   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.4473    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.4173   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.7587   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.1782    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.7856    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    1.0870   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    1.2690    0.8111 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  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
M  END


  Mrv1652304051722412D          

 17 18  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255841

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3

> <INCHI_KEY>
PFRYFZZSECNQOL-UHFFFAOYSA-N

> <FORMULA>
C14H15N3

> <MOLECULAR_WEIGHT>
225.295

> <EXACT_MASS>
225.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.926396829372685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]aniline

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.577056314000001

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.994882412592251

> <JCHEM_POLAR_SURFACE_AREA>
50.739999999999995

> <JCHEM_REFRACTIVITY>
75.1598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]aniline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255841
     RDKit          3D
o-Aminoazotoluene
 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.2965   -1.7135    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -0.5917    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.9182    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    0.0831    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.2453    0.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.0824   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.3970   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.6406    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.8994    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -0.9512    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.2906   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.5525   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    1.9065   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    1.3880    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    1.7481    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    0.7289    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    1.0559    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.3344   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -2.4313   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -2.2294    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.9489    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.3993    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.8771    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.1281    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    1.0914   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.4473    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.4173   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.7587   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.1782    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.7856    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    1.0870   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    1.2690    0.8111 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  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 05-APR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-17         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0255841
HETATM    1  C1  UNL     1      -4.297  -1.714   0.247  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.319  -0.592   0.330  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.994  -0.918   0.517  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.068   0.083   0.597  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.321  -0.245   0.793  1.00  0.00           N  
HETATM    6  N2  UNL     1       1.068  -0.082  -0.217  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.451  -0.397  -0.063  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.877  -1.641   0.353  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.220  -1.899   0.487  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.189  -0.951   0.219  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.759   0.291  -0.196  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.414   0.552  -0.332  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.928   1.906  -0.785  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.472   1.388   0.491  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.788   1.748   0.304  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.714   0.729   0.224  1.00  0.00           C  
HETATM   17  N3  UNL     1      -5.084   1.056   0.031  1.00  0.00           N  
HETATM   18  H1  UNL     1      -5.307  -1.334  -0.000  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.936  -2.431  -0.518  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.305  -2.229   1.223  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.681  -1.949   0.600  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.113  -2.399   0.568  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.574  -2.877   0.815  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.249  -1.128   0.317  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.479   1.091  -0.426  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.442   2.447   0.049  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.781   2.417  -1.228  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.130   1.759  -1.562  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.726   2.178   0.557  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.102   2.786   0.221  1.00  0.00           H  
HETATM   31  H14 UNL     1      -5.468   1.087  -0.944  1.00  0.00           H  
HETATM   32  H15 UNL     1      -5.735   1.269   0.811  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4   21
CONECT    4    5   14   14
CONECT    5    6    6
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13
CONECT   13   26   27   28
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17
CONECT   17   31   32
END

HMDB0255841
     RDKit          3D
o-Aminoazotoluene
 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.2965   -1.7135    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -0.5917    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -0.9182    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    0.0831    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.2453    0.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.0824   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.3970   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.6406    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.8994    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -0.9512    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.2906   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.5525   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    1.9065   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    1.3880    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    1.7481    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    0.7289    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    1.0559    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -1.3344   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -2.4313   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -2.2294    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -1.9489    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.3993    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.8771    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.1281    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    1.0914   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.4473    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.4173   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    1.7587   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    2.1782    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.7856    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4682    1.0870   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345    1.2690    0.8111 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  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
C.I. solvent yellow 3	MeSH
O Aminoazotoluene	MeSH
Ortho aminoazotoluene	MeSH
Ortho-aminoazotoluene	MeSH

Chemical Formula

C₁₄H₁₅N₃

Average Molecular Weight

225.295

Monoisotopic Molecular Weight

225.126597495

IUPAC Name

2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]aniline

Traditional Name

2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]aniline

CAS Registry Number

Not Available

SMILES

CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1

InChI Identifier

InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3

InChI Key

PFRYFZZSECNQOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Aniline or substituted anilines
Aminotoluene
Toluene
Monocyclic benzene moiety
Benzenoid
Azo compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Amine
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	4.35	ALOGPS
logP	4.58	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	2.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.16 m³·mol⁻¹	ChemAxon
Polarizability	25.93 Å³	ChemAxon
Number of Rings	2	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]+	159.009	30932474
DeepCCS	[M-H]-	156.651	30932474
DeepCCS	[M-2H]-	189.537	30932474
DeepCCS	[M+Na]+	165.102	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	154.7	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	155.6	32859911
AllCCS	[M+Na-2H]-	155.1	32859911
AllCCS	[M+HCOO]-	154.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
o-Aminoazotoluene	CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1	3342.5	Standard polar	33892256
o-Aminoazotoluene	CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1	2299.6	Standard non polar	33892256
o-Aminoazotoluene	CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1	2270.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
o-Aminoazotoluene,1TMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C)C(C)=C1	2242.3	Semi standard non polar	33892256
o-Aminoazotoluene,1TMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C)C(C)=C1	2321.9	Standard non polar	33892256
o-Aminoazotoluene,1TMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C)C(C)=C1	2849.6	Standard polar	33892256
o-Aminoazotoluene,2TMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	2157.8	Semi standard non polar	33892256
o-Aminoazotoluene,2TMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	2400.9	Standard non polar	33892256
o-Aminoazotoluene,2TMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	2758.1	Standard polar	33892256
o-Aminoazotoluene,1TBDMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C1	2471.2	Semi standard non polar	33892256
o-Aminoazotoluene,1TBDMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C1	2541.6	Standard non polar	33892256
o-Aminoazotoluene,1TBDMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C1	2971.6	Standard polar	33892256
o-Aminoazotoluene,2TBDMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2566.6	Semi standard non polar	33892256
o-Aminoazotoluene,2TBDMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2801.7	Standard non polar	33892256
o-Aminoazotoluene,2TBDMS,isomer #1	CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2925.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - o-Aminoazotoluene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-3910000000-d6e909924e9942b73fee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - o-Aminoazotoluene 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 30V, Positive-QTOF	splash10-004i-1890000000-afa3e89491e6e56f1a7a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 60V, Positive-QTOF	splash10-004i-3890000000-091a7ce6421b6ecde854	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 45V, Positive-QTOF	splash10-004i-0090000000-e83e3ba837b0ff4d7b8e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 15V, Positive-QTOF	splash10-004i-0090000000-33dd820e35411ff66a5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 90V, Positive-QTOF	splash10-0006-9500000000-1a2f9540b0715c550f65	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 75V, Positive-QTOF	splash10-0006-9500000000-942cf117397a6c9beaaf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 15V, Positive-QTOF	splash10-004i-0190000000-11abe228bcaf55d63c71	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 60V, Positive-QTOF	splash10-006x-8900000000-73de208e37301022ea4d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 45V, Positive-QTOF	splash10-0596-4910000000-9f74028274367dcfc18a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - o-Aminoazotoluene 90V, Positive-QTOF	splash10-0006-9300000000-f71bc7a5c42f27bb856f	2021-09-20	HMDB team, MONA	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

21159431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7340

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 o-Aminoazotoluene (HMDB0255841)

MOL for HMDB0255841 (o-Aminoazotoluene)

3D MOL for HMDB0255841 (o-Aminoazotoluene)

3D SDF for HMDB0255841 (o-Aminoazotoluene)

3D-SDF for HMDB0255841 (o-Aminoazotoluene)

PDB for HMDB0255841 (o-Aminoazotoluene)

3D PDB for HMDB0255841 (o-Aminoazotoluene)

SMILES for HMDB0255841 (o-Aminoazotoluene)

INCHI for HMDB0255841 (o-Aminoazotoluene)

Structure for HMDB0255841 (o-Aminoazotoluene)

3D Structure for HMDB0255841 (o-Aminoazotoluene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra