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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:16:01 UTC

Update Date

2021-09-26 22:55:09 UTC

HMDB ID

HMDB0246232

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol

Description

2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol, also known as 2-(2'-hydroxy-3',5'-di-tert-butylphenyl) benzotriazole or HDBB CPD, belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2h-benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 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

HMDB0246232
     RDKit          3D
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.1347    3.3607   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    2.7376   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    2.7263   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    3.6236    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.3755   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    1.2441   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.0167    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.0488   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.8824   -0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4123   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.8833   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393    0.1065   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.1562    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -1.6203    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -0.8220    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.0643    0.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.1070    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -2.3412    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9910    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -2.2789    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9813   -2.6422    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    0.3047   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 49  1  0
M  END


  Mrv1652306031609402D          

 24 26  0  0  0  0            999 V2000
   -2.2337   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
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 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
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 19  3  1  0  0  0  0
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 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
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 20 14  1  0  0  0  0
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 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246232

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,24H,1-6H3

> <INCHI_KEY>
LHPPDQUVECZQSW-UHFFFAOYSA-N

> <FORMULA>
C20H25N3O

> <MOLECULAR_WEIGHT>
323.44

> <EXACT_MASS>
323.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.905340056047024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2H-1,2,3-benzotriazol-2-yl)-4,6-di-tert-butylphenol

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.9734

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200585986391399

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38325160541278536

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
108.68650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,2,3-benzotriazol-2-yl)-4,6-di-tert-butylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246232
     RDKit          3D
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.1347    3.3607   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    2.7376   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    2.7263   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    3.6236    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.3755   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    1.2441   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.0167    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.0488   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.8824   -0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4123   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1821   -1.6203    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -0.8220    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4485   -2.3412    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9910    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -2.2789    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -3.1957   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9813   -2.6422    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 48  1  0
 24 49  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -4.170  -1.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.066  -0.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.733   0.945   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.170   6.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.066   6.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.733   4.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.400   0.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -0.320   5.510   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   20                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   15                                                       
CONECT   10    8   16                                                       
CONECT   11   13   14                                                       
CONECT   12   13   17                                                       
CONECT   13   11   12   19                                                  
CONECT   14   11   18   20                                                  
CONECT   15    9   16   21                                                  
CONECT   16   10   15   22                                                  
CONECT   17   12   18   23                                                  
CONECT   18   14   17   24                                                  
CONECT   19    1    2    3   13                                             
CONECT   20    4    5    6   14                                             
CONECT   21   15   23                                                       
CONECT   22   16   23                                                       
CONECT   23   17   21   22                                                  
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0246232
HETATM    1  C1  UNL     1      -1.135   3.361  -1.436  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.887   2.738  -0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.347   2.726  -0.705  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.756   3.624   0.920  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.346   1.375  -0.100  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.032   1.244  -0.075  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.674   0.017   0.013  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.095  -0.049  -0.015  1.00  0.00           N  
HETATM    9  N2  UNL     1       2.921   0.882  -0.520  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.176   0.412  -0.395  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.427   0.883  -0.739  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.539   0.106  -0.481  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.446  -1.156   0.121  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.182  -1.620   0.464  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.091  -0.822   0.194  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.815  -1.064   0.409  1.00  0.00           N  
HETATM   17  C14 UNL     1      -0.120  -1.107   0.084  1.00  0.00           C  
HETATM   18  O1  UNL     1       0.448  -2.341   0.175  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.521  -0.991   0.066  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.234  -2.279   0.174  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.821  -3.196  -0.980  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.750  -2.108   0.085  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.937  -2.950   1.476  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.090   0.236  -0.026  1.00  0.00           C  
HETATM   25  H1  UNL     1      -0.141   3.647  -1.064  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.995   2.603  -2.241  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.669   4.270  -1.820  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.531   2.004  -1.508  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.520   3.752  -1.159  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.067   2.668   0.149  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.112   3.153   1.668  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.283   4.614   0.661  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.750   3.929   1.363  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.705   2.111  -0.115  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.505   1.851  -1.194  1.00  0.00           H  
HETATM   36  H12 UNL     1       7.530   0.455  -0.736  1.00  0.00           H  
HETATM   37  H13 UNL     1       7.318  -1.764   0.318  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.100  -2.583   0.932  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.312  -2.745   0.211  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.309  -2.621  -1.775  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.690  -3.684  -1.453  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.175  -4.028  -0.617  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.118  -1.738   1.038  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.046  -1.576  -0.811  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.141  -3.164  -0.036  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.722  -2.673   2.252  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.964  -4.066   1.308  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.981  -2.642   1.935  1.00  0.00           H  
HETATM   49  H25 UNL     1      -3.158   0.305  -0.040  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    5
CONECT    3   28   29   30
CONECT    4   31   32   33
CONECT    5    6    6   24
CONECT    6    7   34
CONECT    7    8   17   17
CONECT    8    9   16
CONECT    9   10   10
CONECT   10   11   15
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16   16
CONECT   17   18   19
CONECT   18   39
CONECT   19   20   24   24
CONECT   20   21   22   23
CONECT   21   40   41   42
CONECT   22   43   44   45
CONECT   23   46   47   48
CONECT   24   49
END

HMDB0246232
     RDKit          3D
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.1347    3.3607   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    2.7376   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    2.7263   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    3.6236    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.3755   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    1.2441   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.0167    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.0488   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.8824   -0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4123   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.8833   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393    0.1065   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.1562    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -1.6203    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -0.8220    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.0643    0.4087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -1.1070    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -2.3412    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -0.9910    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -2.2789    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -3.1957   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -2.1079    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -2.9495    1.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.2357   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    3.6469   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    2.6034   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    4.2702   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    2.0040   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    3.7523   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    2.6678    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    3.1533    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    4.6143    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    3.9286    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    2.1115   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    1.8509   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302    0.4547   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175   -1.7635    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -2.5833    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -2.7447    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.6212   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -3.6838   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -4.0282   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.7380    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -1.5757   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -3.1638   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -2.6734    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640   -4.0665    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -2.6422    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    0.3047   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 24  5  1  0
 16  8  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2'-Hydroxy-3',5'-di-tert-butylphenyl) benzotriazole	HMDB
2-(2'-Hydroxy-3',5'-di-tert-butylphenyl)benzotriazole	HMDB
HDBB CPD	HMDB

Chemical Formula

C₂₀H₂₅N₃O

Average Molecular Weight

323.44

Monoisotopic Molecular Weight

323.199762437

IUPAC Name

2-(2H-1,2,3-benzotriazol-2-yl)-4,6-di-tert-butylphenol

Traditional Name

2-(1,2,3-benzotriazol-2-yl)-4,6-di-tert-butylphenol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C

InChI Identifier

InChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,24H,1-6H3

InChI Key

LHPPDQUVECZQSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,3-triazoles

Alternative Parents

Substituents

Phenyl-1,2,3-triazole
Phenylpropane
Benzotriazole
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.63	ALOGPS
logP	5.97	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.69 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	183.123	30932474
DeepCCS	[M-H]-	180.765	30932474
DeepCCS	[M-2H]-	215.056	30932474
DeepCCS	[M+Na]+	190.26	30932474
AllCCS	[M+H]+	175.4	32859911
AllCCS	[M+H-H2O]+	172.3	32859911
AllCCS	[M+NH4]+	178.3	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol	CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C	3241.0	Standard polar	33892256
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol	CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C	2474.3	Standard non polar	33892256
2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol	CC(C)(C)C1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C	2492.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-3094000000-c6b806bd105b6844c375	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 10V, Positive-QTOF	splash10-00di-0029000000-e16927778cfc271708dc	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 20V, Positive-QTOF	splash10-00xr-0194000000-36bd19b284b52a7da814	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 40V, Positive-QTOF	splash10-0a7i-4931000000-2afcd316291bb23d05eb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 10V, Negative-QTOF	splash10-00di-0009000000-6d2e8e9648d4105450e9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 20V, Negative-QTOF	splash10-00di-0019000000-26aca8f6c26691028822	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 40V, Negative-QTOF	splash10-0900-0932000000-afc27fd7846889e325bd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 10V, Positive-QTOF	splash10-00di-0039000000-e3d2ad3b90929c5aae90	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 20V, Positive-QTOF	splash10-00di-0049000000-40bd305f64a07860e31f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 40V, Positive-QTOF	splash10-0udi-1391000000-56edd1c523d07c7ea2ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 10V, Negative-QTOF	splash10-00di-0009000000-77b7f2b0f9c7c9ef2e3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 20V, Negative-QTOF	splash10-00di-0009000000-77b7f2b0f9c7c9ef2e3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol 40V, Negative-QTOF	splash10-0006-0191000000-e4056eb93ab1719aa987	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

69864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77455

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 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol (HMDB0246232)

MOL for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

3D MOL for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

3D SDF for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

3D-SDF for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

PDB for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

3D PDB for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

SMILES for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

INCHI for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

Structure for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

3D Structure for HMDB0246232 (2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-di-tert-butylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra