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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:58:11 UTC

Update Date

2021-09-26 22:56:20 UTC

HMDB ID

HMDB0246947

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3',5,5'-Tetramethylbenzidine

Description

3,3',5,5'-Tetramethylbenzidine, also known as tetramethyl benzidine or 3,3',5,5'-TMP, belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group. Based on a literature review a significant number of articles have been published on 3,3',5,5'-Tetramethylbenzidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3',5,5'-tetramethylbenzidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3',5,5'-Tetramethylbenzidine 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

HMDB0246947
     RDKit          3D
3,3',5,5'-Tetramethylbenzidine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.7705    2.1693    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.0328    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.0873    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.0168   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.0853    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.2632   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.2930   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    2.5851   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.1466    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.2119    0.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.0491    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.2668    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.0563    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.1558   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -1.2394   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -2.4951   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.1444   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.2814   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    2.3821   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    3.0760    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    1.8548    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.0248    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    2.1832   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    3.1441   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    3.1777    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    2.4186   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    0.6478   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -0.1781    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909   -2.0503    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -2.8412   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.8661    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -1.9706    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -2.0356   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -2.3085   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -3.0170   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -3.1844   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -0.7819    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    0.1215   -1.0259 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  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  2  1  0
 13  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
M  END


  Mrv1572004191603382D          

 18 19  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    1.2375    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
    1.4289    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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246947

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3

> <INCHI_KEY>
UAIUNKRWKOVEES-UHFFFAOYSA-N

> <FORMULA>
C16H20N2

> <MOLECULAR_WEIGHT>
240.35

> <EXACT_MASS>
240.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.43263512516083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.016304827333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.428653082406697

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
80.7598

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246947
     RDKit          3D
3,3',5,5'-Tetramethylbenzidine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.7705    2.1693    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.0328    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.0873    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.0168   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.0853    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.2632   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.2930   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    2.5851   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.1466    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.2119    0.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.0491    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.2668    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.0563    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.1558   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -1.2394   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -2.4951   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.1444   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.2814   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    2.3821   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    3.0760    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    1.8548    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.0248    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    2.1832   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    3.1441   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    3.1777    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    2.4186   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    0.6478   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -0.1781    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909   -2.0503    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -2.8412   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.8661    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -1.9706    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -2.0356   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -2.3085   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -3.0170   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -3.1844   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -0.7819    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    0.1215   -1.0259 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  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  2  1  0
 13  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   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  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    9   13                                                       
CONECT    6   10   13                                                       
CONECT    7   11   14                                                       
CONECT    8   12   14                                                       
CONECT    9    1    5   15                                                  
CONECT   10    2    6   15                                                  
CONECT   11    3    7   16                                                  
CONECT   12    4    8   16                                                  
CONECT   13    5    6   14                                                  
CONECT   14    7    8   13                                                  
CONECT   15    9   10   17                                                  
CONECT   16   11   12   18                                                  
CONECT   17   15                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0246947
HETATM    1  C1  UNL     1      -3.770   2.169   0.618  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.875   1.033   0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.507   1.087   0.305  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.732   0.017  -0.037  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.726   0.085   0.026  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.403   1.263  -0.214  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.798   1.293  -0.145  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.482   2.585  -0.412  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.517   0.147   0.164  1.00  0.00           C  
HETATM   10  N1  UNL     1       4.933   0.212   0.226  1.00  0.00           N  
HETATM   11  C10 UNL     1       2.850  -1.049   0.408  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.641  -2.267   0.737  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.477  -1.056   0.334  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.320  -1.156  -0.442  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.697  -1.239  -0.499  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.366  -2.495  -0.933  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.478  -0.144  -0.149  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.884  -0.281  -0.223  1.00  0.00           N  
HETATM   19  H1  UNL     1      -4.495   2.382  -0.207  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.215   3.076   0.854  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.329   1.855   1.520  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.072   2.025   0.627  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.873   2.183  -0.460  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.863   3.144  -1.158  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.454   3.178   0.526  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.511   2.419  -0.771  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.490   0.648  -0.537  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.449  -0.178   1.045  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.591  -2.050   1.229  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.739  -2.841  -0.205  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.023  -2.866   1.424  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.953  -1.971   0.520  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.735  -2.036  -0.724  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.078  -2.309  -1.770  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.864  -3.017  -0.099  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.577  -3.184  -1.337  1.00  0.00           H  
HETATM   37  H19 UNL     1      -5.391  -0.782   0.525  1.00  0.00           H  
HETATM   38  H20 UNL     1      -5.387   0.122  -1.026  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4   22
CONECT    4    5   14   14
CONECT    5    6    6   13
CONECT    6    7   23
CONECT    7    8    9    9
CONECT    8   24   25   26
CONECT    9   10   11
CONECT   10   27   28
CONECT   11   12   13   13
CONECT   12   29   30   31
CONECT   13   32
CONECT   14   15   33
CONECT   15   16   17   17
CONECT   16   34   35   36
CONECT   17   18
CONECT   18   37   38
END

HMDB0246947
     RDKit          3D
3,3',5,5'-Tetramethylbenzidine
 38 39  0  0  0  0  0  0  0  0999 V2000
   -3.7705    2.1693    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.0328    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.0873    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.0168   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.0853    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.2632   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.2930   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    2.5851   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.1466    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.2119    0.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -1.0491    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.2668    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.0563    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.1558   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -1.2394   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -2.4951   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.1444   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -0.2814   -0.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    2.3821   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    3.0760    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    1.8548    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.0248    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    2.1832   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    3.1441   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    3.1777    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    2.4186   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    0.6478   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485   -0.1781    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909   -2.0503    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -2.8412   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.8661    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -1.9706    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -2.0356   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -2.3085   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645   -3.0170   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -3.1844   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -0.7819    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    0.1215   -1.0259 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  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  2  1  0
 13  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetramethyl benzidine	HMDB
Tetramethylbenzidine dihydrochloride	HMDB
3,3',5,5'-TMP	HMDB
TMB	HMDB
3,3',5,5'-Tetramethylbenzidine	MeSH

Chemical Formula

C₁₆H₂₀N₂

Average Molecular Weight

240.35

Monoisotopic Molecular Weight

240.162648652

IUPAC Name

3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine

Traditional Name

3,3',5,5'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1

InChI Identifier

InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3

InChI Key

UAIUNKRWKOVEES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Benzidines

Alternative Parents

Substituents

Benzidine
M-xylene
Xylene
Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an aromatic compound (CPD-12812 )
a dye (CPD-12812 )

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	3.05	ALOGPS
logP	4.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.76 m³·mol⁻¹	ChemAxon
Polarizability	29.43 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]+	171.794	30932474
DeepCCS	[M-H]-	169.436	30932474
DeepCCS	[M-2H]-	202.322	30932474
DeepCCS	[M+Na]+	177.887	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.3	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',5,5'-Tetramethylbenzidine	CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1	3464.4	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine	CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1	2410.5	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine	CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1	2420.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',5,5'-Tetramethylbenzidine,1TMS,isomer #1	CC1=CC(C2=CC(C)=C(N[Si](C)(C)C)C(C)=C2)=CC(C)=C1N	2591.3	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,1TMS,isomer #1	CC1=CC(C2=CC(C)=C(N[Si](C)(C)C)C(C)=C2)=CC(C)=C1N	2545.1	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,1TMS,isomer #1	CC1=CC(C2=CC(C)=C(N[Si](C)(C)C)C(C)=C2)=CC(C)=C1N	3145.4	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TMS,isomer #1	CC1=C(N[Si](C)(C)C)C(C)=CC(C2=CC(C)=C(N[Si](C)(C)C)C(C)=C2)=C1	2627.1	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TMS,isomer #1	CC1=C(N[Si](C)(C)C)C(C)=CC(C2=CC(C)=C(N[Si](C)(C)C)C(C)=C2)=C1	2593.2	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TMS,isomer #1	CC1=C(N[Si](C)(C)C)C(C)=CC(C2=CC(C)=C(N[Si](C)(C)C)C(C)=C2)=C1	2787.0	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TMS,isomer #2	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC(C)=C1N	2572.1	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TMS,isomer #2	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC(C)=C1N	2603.3	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TMS,isomer #2	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC(C)=C1N	3027.3	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,3TMS,isomer #1	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC(C)=C1N[Si](C)(C)C	2590.3	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,3TMS,isomer #1	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC(C)=C1N[Si](C)(C)C	2669.8	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,3TMS,isomer #1	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC(C)=C1N[Si](C)(C)C	2680.3	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,4TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=C1	2620.5	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,4TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=C1	2807.0	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,4TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=CC(C2=CC(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=C1	2540.5	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,1TBDMS,isomer #1	CC1=CC(C2=CC(C)=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N	2830.2	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,1TBDMS,isomer #1	CC1=CC(C2=CC(C)=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N	2749.4	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,1TBDMS,isomer #1	CC1=CC(C2=CC(C)=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N	3227.1	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C(C)=CC(C2=CC(C)=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=C1	3104.5	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C(C)=CC(C2=CC(C)=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=C1	3039.9	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C(C)=CC(C2=CC(C)=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=C1	2993.9	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TBDMS,isomer #2	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N	3042.3	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TBDMS,isomer #2	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N	3051.1	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,2TBDMS,isomer #2	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N	3163.0	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,3TBDMS,isomer #1	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N[Si](C)(C)C(C)(C)C	3307.8	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,3TBDMS,isomer #1	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N[Si](C)(C)C(C)(C)C	3329.1	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,3TBDMS,isomer #1	CC1=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC(C)=C1N[Si](C)(C)C(C)(C)C	2997.5	Standard polar	33892256
3,3',5,5'-Tetramethylbenzidine,4TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=C1	3501.3	Semi standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,4TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=C1	3627.3	Standard non polar	33892256
3,3',5,5'-Tetramethylbenzidine,4TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=CC(C2=CC(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=C1	2930.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetramethylbenzidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0290000000-3d409c7d5d1e1ca83228	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 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 - 3,3',5,5'-Tetramethylbenzidine 75V, Positive-QTOF	splash10-052f-0970000000-866d1a430157e15eac36	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 60V, Positive-QTOF	splash10-0a6r-0290000000-0ea9a0cf7b6b2ce3a930	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 45V, Positive-QTOF	splash10-05i0-0090000000-914a42dc552d577f77e0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 15V, Positive-QTOF	splash10-0006-0090000000-3bd9b47b7b5584080f3a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 30V, Positive-QTOF	splash10-0006-0090000000-ca047462828d9350a0bd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 10V, Positive-QTOF	splash10-006x-0090000000-c87cdb81b510ce3b7531	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 20V, Positive-QTOF	splash10-006x-0290000000-0ba06f6f7942c868002a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 40V, Positive-QTOF	splash10-006t-2930000000-254e4ca11dfde4bd0055	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 10V, Negative-QTOF	splash10-000i-0090000000-2a37e41ef287c4cde9ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 20V, Negative-QTOF	splash10-000i-0090000000-9b09a6cea947321c6f49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 40V, Negative-QTOF	splash10-00dr-2690000000-6547ac4cc5eb6a3b2144	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 10V, Positive-QTOF	splash10-0006-0090000000-932d515b507525300349	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 20V, Positive-QTOF	splash10-0006-0290000000-4c46dab2bc95f7066cd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 40V, Positive-QTOF	splash10-0avi-0950000000-b8d5c0dad23ad135ce71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 10V, Negative-QTOF	splash10-000i-0090000000-25c33f655326072fa21a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 20V, Negative-QTOF	splash10-000i-0090000000-1dcdf8536c1b837a749b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',5,5'-Tetramethylbenzidine 40V, Negative-QTOF	splash10-0079-0590000000-202a8d1360463b4b96ed	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

37605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3,3',5,5'-Tetramethylbenzidine

METLIN ID

Not Available

PubChem Compound

41206

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 3,3',5,5'-Tetramethylbenzidine (HMDB0246947)

MOL for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

3D MOL for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

3D SDF for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

3D-SDF for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

PDB for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

3D PDB for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

SMILES for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

INCHI for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

Structure for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

3D Structure for HMDB0246947 (3,3',5,5'-Tetramethylbenzidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra