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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:20:44 UTC

Update Date

2021-09-26 22:51:44 UTC

HMDB ID

HMDB0244162

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Di-o-tolylguanidine

Description

1,3-Di-o-tolylguanidine belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Based on a literature review a significant number of articles have been published on 1,3-Di-o-tolylguanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-di-o-tolylguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Di-o-tolylguanidine 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

HMDB0244162
     RDKit          3D
1,3-Di-o-tolylguanidine
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9889    1.4807    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.0205    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.4852    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -1.8185    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6135    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -2.0983   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.7481    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.2374   -0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.3712    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.6544    1.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    0.7897   -0.6376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.3761   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.4728    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.9206    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.5076    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    0.3422   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.7968   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    1.7117   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.9065    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.6853    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.9798    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    0.1405    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -2.2327    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -3.6665    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.7037   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.0053    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.5719    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.4422   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.8324    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.5994    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941   -0.8525    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    0.6924   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    2.2540   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.0951   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    2.4730   -2.0921 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
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  7  2  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
M  END


  Mrv1652309102123212D          

 18 19  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145   -1.2375    0.0000 N   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
    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244162

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1NC(N)=NC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)

> <INCHI_KEY>
OPNUROKCUBTKLF-UHFFFAOYSA-N

> <FORMULA>
C15H17N3

> <MOLECULAR_WEIGHT>
239.322

> <EXACT_MASS>
239.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.2585249527664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N''-bis(2-methylphenyl)guanidine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.789845329666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.063564723316764

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
78.5478

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ditolylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244162
     RDKit          3D
1,3-Di-o-tolylguanidine
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9889    1.4807    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.0205    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.4852    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -1.8185    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6135    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -2.0983   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.7481    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.2374   -0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.3712    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.6544    1.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    0.7897   -0.6376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.3761   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.4728    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.9206    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.5076    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    0.3422   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.7968   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    1.7117   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.9065    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.6853    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.9798    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    0.1405    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -2.2327    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -3.6665    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.7037   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.0053    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.5719    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.4422   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.8324    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.5994    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941   -0.8525    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    0.6924   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    2.2540   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.0951   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    2.4730   -2.0921 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
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  7  2  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18    9                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0244162
HETATM    1  C1  UNL     1       2.989   1.481   0.971  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.231   0.021   0.795  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.401  -0.485   1.336  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.703  -1.819   1.180  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.810  -2.614   0.477  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.646  -2.098  -0.057  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.345  -0.748   0.103  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.156  -0.237  -0.408  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.199   0.371   0.143  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.191   0.654   1.522  1.00  0.00           N  
HETATM   11  N3  UNL     1      -0.907   0.790  -0.638  1.00  0.00           N  
HETATM   12  C9  UNL     1      -2.244   0.376  -0.377  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.450  -0.473   0.688  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.733  -0.921   1.003  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.792  -0.508   0.242  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.572   0.342  -0.821  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.292   0.797  -1.145  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.093   1.712  -2.297  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.276   1.906   0.254  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.690   1.685   2.007  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.971   1.980   0.743  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.092   0.141   1.882  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.612  -2.233   1.595  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.055  -3.666   0.358  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.936  -2.704  -0.610  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.586   0.005   2.240  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.240   1.572   1.831  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.677   1.442  -1.445  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.654  -0.832   1.324  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.906  -1.599   1.853  1.00  0.00           H  
HETATM   31  H13 UNL     1      -5.794  -0.853   0.482  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.368   0.692  -1.445  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.023   2.254  -2.555  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.832   1.095  -3.200  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.312   2.473  -2.092  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    7
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   26   27
CONECT   11   12   28
CONECT   12   13   13   17
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   32
CONECT   17   18
CONECT   18   33   34   35
END

HMDB0244162
     RDKit          3D
1,3-Di-o-tolylguanidine
 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9889    1.4807    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.0205    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.4852    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029   -1.8185    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6135    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -2.0983   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.7481    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.2374   -0.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    0.3712    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.6544    1.5219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    0.7897   -0.6376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441    0.3761   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -0.4728    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -0.9206    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.5076    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    0.3422   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.7968   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    1.7117   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.9065    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    1.6853    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.9798    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    0.1405    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -2.2327    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -3.6665    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.7037   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.0053    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    1.5719    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.4422   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -0.8324    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -1.5994    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941   -0.8525    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    0.6924   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    2.2540   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    1.0951   -3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    2.4730   -2.0921 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
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  7  2  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Di-(2-tolyl)guanidine	HMDB
1,3-Di-ortho-tolyl-guanidine	HMDB
1,3-Ditolylguanidine	HMDB
1,3-Ditolylguanidine hydrochloride	HMDB
N,N'-bis(2-methylphenyl)guanidine	HMDB

Chemical Formula

C₁₅H₁₇N₃

Average Molecular Weight

239.322

Monoisotopic Molecular Weight

239.142247559

IUPAC Name

N,N''-bis(2-methylphenyl)guanidine

Traditional Name

ditolylguanidine

CAS Registry Number

Not Available

SMILES

CC1=CC=CC=C1NC(N)=NC1=CC=CC=C1C

InChI Identifier

InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)

InChI Key

OPNUROKCUBTKLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Guanidine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
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)

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	3.1	ALOGPS
logP	3.79	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	10.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.41 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.55 m³·mol⁻¹	ChemAxon
Polarizability	26.26 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]+	154.366	30932474
DeepCCS	[M-H]-	151.971	30932474
DeepCCS	[M-2H]-	185.153	30932474
DeepCCS	[M+Na]+	160.388	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.3	32859911
AllCCS	[M+NH4]+	159.0	32859911
AllCCS	[M+Na]+	160.0	32859911
AllCCS	[M-H]-	160.9	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	160.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.24 minutes	32390414
Predicted by Siyang on May 30, 2022	11.447 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.13 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1048.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	262.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	337.1 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	393.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	823.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	315.0 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	813.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	333.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	341.8 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	154.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Di-o-tolylguanidine	CC1=CC=CC=C1NC(N)=NC1=CC=CC=C1C	2982.1	Standard polar	33892256
1,3-Di-o-tolylguanidine	CC1=CC=CC=C1NC(N)=NC1=CC=CC=C1C	2079.2	Standard non polar	33892256
1,3-Di-o-tolylguanidine	CC1=CC=CC=C1NC(N)=NC1=CC=CC=C1C	2111.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3-Di-o-tolylguanidine,1TMS,isomer #1	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N[Si](C)(C)C	2386.2	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,1TMS,isomer #1	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N[Si](C)(C)C	2060.0	Standard non polar	33892256
1,3-Di-o-tolylguanidine,1TMS,isomer #1	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N[Si](C)(C)C	3220.0	Standard polar	33892256
1,3-Di-o-tolylguanidine,1TMS,isomer #2	CC1=CC=CC=C1N=C(N)N(C1=CC=CC=C1C)[Si](C)(C)C	2108.1	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,1TMS,isomer #2	CC1=CC=CC=C1N=C(N)N(C1=CC=CC=C1C)[Si](C)(C)C	2098.4	Standard non polar	33892256
1,3-Di-o-tolylguanidine,1TMS,isomer #2	CC1=CC=CC=C1N=C(N)N(C1=CC=CC=C1C)[Si](C)(C)C	3182.5	Standard polar	33892256
1,3-Di-o-tolylguanidine,2TMS,isomer #1	CC1=CC=CC=C1N=C(N[Si](C)(C)C)N(C1=CC=CC=C1C)[Si](C)(C)C	2187.8	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,2TMS,isomer #1	CC1=CC=CC=C1N=C(N[Si](C)(C)C)N(C1=CC=CC=C1C)[Si](C)(C)C	2104.1	Standard non polar	33892256
1,3-Di-o-tolylguanidine,2TMS,isomer #1	CC1=CC=CC=C1N=C(N[Si](C)(C)C)N(C1=CC=CC=C1C)[Si](C)(C)C	2893.1	Standard polar	33892256
1,3-Di-o-tolylguanidine,2TMS,isomer #2	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N([Si](C)(C)C)[Si](C)(C)C	2323.8	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,2TMS,isomer #2	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N([Si](C)(C)C)[Si](C)(C)C	2208.4	Standard non polar	33892256
1,3-Di-o-tolylguanidine,2TMS,isomer #2	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N([Si](C)(C)C)[Si](C)(C)C	3115.5	Standard polar	33892256
1,3-Di-o-tolylguanidine,3TMS,isomer #1	CC1=CC=CC=C1N=C(N(C1=CC=CC=C1C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2191.1	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,3TMS,isomer #1	CC1=CC=CC=C1N=C(N(C1=CC=CC=C1C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2289.4	Standard non polar	33892256
1,3-Di-o-tolylguanidine,3TMS,isomer #1	CC1=CC=CC=C1N=C(N(C1=CC=CC=C1C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2748.4	Standard polar	33892256
1,3-Di-o-tolylguanidine,1TBDMS,isomer #1	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N[Si](C)(C)C(C)(C)C	2572.9	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,1TBDMS,isomer #1	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N[Si](C)(C)C(C)(C)C	2226.9	Standard non polar	33892256
1,3-Di-o-tolylguanidine,1TBDMS,isomer #1	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N[Si](C)(C)C(C)(C)C	3220.1	Standard polar	33892256
1,3-Di-o-tolylguanidine,1TBDMS,isomer #2	CC1=CC=CC=C1N=C(N)N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	2311.5	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,1TBDMS,isomer #2	CC1=CC=CC=C1N=C(N)N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	2285.8	Standard non polar	33892256
1,3-Di-o-tolylguanidine,1TBDMS,isomer #2	CC1=CC=CC=C1N=C(N)N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	3266.6	Standard polar	33892256
1,3-Di-o-tolylguanidine,2TBDMS,isomer #1	CC1=CC=CC=C1N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	2541.8	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,2TBDMS,isomer #1	CC1=CC=CC=C1N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	2484.5	Standard non polar	33892256
1,3-Di-o-tolylguanidine,2TBDMS,isomer #1	CC1=CC=CC=C1N=C(N[Si](C)(C)C(C)(C)C)N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C	3036.2	Standard polar	33892256
1,3-Di-o-tolylguanidine,2TBDMS,isomer #2	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2693.3	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,2TBDMS,isomer #2	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2551.2	Standard non polar	33892256
1,3-Di-o-tolylguanidine,2TBDMS,isomer #2	CC1=CC=CC=C1N=C(NC1=CC=CC=C1C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3171.0	Standard polar	33892256
1,3-Di-o-tolylguanidine,3TBDMS,isomer #1	CC1=CC=CC=C1N=C(N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.2	Semi standard non polar	33892256
1,3-Di-o-tolylguanidine,3TBDMS,isomer #1	CC1=CC=CC=C1N=C(N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2829.8	Standard non polar	33892256
1,3-Di-o-tolylguanidine,3TBDMS,isomer #1	CC1=CC=CC=C1N=C(N(C1=CC=CC=C1C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2986.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Di-o-tolylguanidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2970000000-32059a572289af0d6069	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Di-o-tolylguanidine 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 - 1,3-Di-o-tolylguanidine 10V, Positive-QTOF	splash10-0006-0090000000-99e88927b4e82edff75d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-o-tolylguanidine 20V, Positive-QTOF	splash10-052f-0590000000-518f6e8c1b71d27c45e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-o-tolylguanidine 40V, Positive-QTOF	splash10-0a4l-8910000000-3ddc5ab640915bb70ced	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-o-tolylguanidine 10V, Negative-QTOF	splash10-000i-0190000000-4d5b8f3c25c02672d53d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-o-tolylguanidine 20V, Negative-QTOF	splash10-001i-1910000000-38cc1b1895ab1b095fc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-o-tolylguanidine 40V, Negative-QTOF	splash10-000x-4900000000-6cd55b1a85003334a9ae	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

7056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7333

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 1,3-Di-o-tolylguanidine (HMDB0244162)

MOL for HMDB0244162 (1,3-Di-o-tolylguanidine)

3D MOL for HMDB0244162 (1,3-Di-o-tolylguanidine)

3D SDF for HMDB0244162 (1,3-Di-o-tolylguanidine)

3D-SDF for HMDB0244162 (1,3-Di-o-tolylguanidine)

PDB for HMDB0244162 (1,3-Di-o-tolylguanidine)

3D PDB for HMDB0244162 (1,3-Di-o-tolylguanidine)

SMILES for HMDB0244162 (1,3-Di-o-tolylguanidine)

INCHI for HMDB0244162 (1,3-Di-o-tolylguanidine)

Structure for HMDB0244162 (1,3-Di-o-tolylguanidine)

3D Structure for HMDB0244162 (1,3-Di-o-tolylguanidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra