MiMeDB: Showing metabocard for 2,4-di-tert-Butylphenol (MMDBc0047650)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:56 UTC

Update Date

2024-04-30 20:28:26 UTC

Metabolite ID

MMDBc0047650

Metabolite Identification

Common Name

2,4-di-tert-Butylphenol

Description

2,4-Di-tert-butylphenol, also known as 2,4-DTBP, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2,4-Di-tert-butylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4-Di-tert-butylphenol is a synthetic phenolic antioxidant (SPA). SPAs are a family of chemicals used widely in foods, polymers, and cosmetics as radical trapping agents to slow down degradation due to oxidation. Given their widespread use, human exposure is unavoidable and there is public concern regarding environmental contamination by these chemicals. 2,4-Di-tert-butylphenol was detected at extremely high concentrations in human urine (PMID: 31265952 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0013816
     RDKit          3D
2,4-Di-tert-butylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
    2.4249   -1.8202    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.5691   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.2731    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -0.9122   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.2331   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.6046   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.4282    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    1.8305   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    2.6099    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.4638   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.1420   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.2663    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    0.2677   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.6707    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.3065   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.8380    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -2.7088    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -1.9931    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.7055    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    0.9743   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -0.4592    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.0485   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -1.0556   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -1.8581   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0859   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    3.5269    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    3.6123    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    0.1326    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.4476    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    1.2693    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -0.5474   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.2299   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    0.3990   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.0464   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -2.0793    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -2.0062    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.4038   -0.0453 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
M  END


  Mrv1652304282017422D          

 15 15  0  0  0  0            999 V2000
10000.723310001.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.439010000.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.137910001.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.312910001.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.297410001.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2974 9998.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5830 9998.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7088 9997.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1232 9998.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010001.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.581610000.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5816 9999.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2960 9999.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0105 9999.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.010510000.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 15  1  0  0  0  0
 10  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047650

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(C)C1=CC=C(O)C(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

> <INCHI_KEY>
ICKWICRCANNIBI-UHFFFAOYSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.318669935839928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-di-tert-butylphenol

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.759793035666668

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.867038275837476

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0082029842180384

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.3707

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-di-T-butylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013816
     RDKit          3D
2,4-Di-tert-butylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
    2.4249   -1.8202    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.5691   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.2731    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -0.9122   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.2331   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.6046   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.4282    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    1.8305   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    2.6099    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.4638   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.1420   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.2663    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    0.2677   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.6707    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.3065   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.8380    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -2.7088    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -1.9931    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.7055    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    0.9743   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -0.4592    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.0485   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -1.0556   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -1.8581   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0859   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    3.5269    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    3.6123    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    0.1326    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.4476    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    1.2693    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -0.5474   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.2299   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    0.3990   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.0464   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -2.0793    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -2.0062    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.4038   -0.0453 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
M  END

HEADER    PROTEIN                                 28-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-20         0                                  
HETATM    1  C   UNK     0    8668.0178668.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.3538668.088   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.7918670.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.2518670.194   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8665.3558670.394   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8665.3558664.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8664.0228663.467   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.1238662.902   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.8978664.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3538668.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0198668.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0198666.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.3538665.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.6868666.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.6868668.087   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   15                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   10                                                            
CONECT    6    7    8    9   13                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10   11   15    5                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    6                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10    1                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0013816
HETATM    1  C1  UNL     1       2.425  -1.820   0.823  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.524  -0.569  -0.018  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.638   0.273   0.630  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.041  -0.912  -1.399  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.295   0.233  -0.025  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.380   1.605  -0.009  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.290   2.428   0.001  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.971   1.831  -0.004  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.122   2.610   0.006  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.132   0.464  -0.019  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.456  -0.142  -0.023  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.284   0.266   1.195  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.220   0.268  -1.244  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.430  -1.671   0.014  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.002  -0.307  -0.030  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.125  -1.838   1.681  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.731  -2.709   0.190  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.406  -1.993   1.247  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.323   0.705   1.585  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.085   0.974  -0.096  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.471  -0.459   0.864  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.885  -0.048  -2.043  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.154  -1.056  -1.340  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.583  -1.858  -1.787  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.364   2.086  -0.003  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.342   3.527   0.011  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.015   3.612   0.018  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.772   0.133   2.143  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.159  -0.448   1.204  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.746   1.269   1.041  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.179  -0.547  -2.011  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.857   1.230  -1.649  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.295   0.399  -0.950  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.193  -2.046  -0.995  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.728  -2.079   0.746  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.468  -2.006   0.292  1.00  0.00           H  
HETATM   37  H22 UNL     1      -0.037  -1.404  -0.045  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    5
CONECT    3   19   20   21
CONECT    4   22   23   24
CONECT    5    6    6   15
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   10
CONECT    9   27
CONECT   10   11   15   15
CONECT   11   12   13   14
CONECT   12   28   29   30
CONECT   13   31   32   33
CONECT   14   34   35   36
CONECT   15   37
END

HMDB0013816
     RDKit          3D
2,4-Di-tert-butylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
    2.4249   -1.8202    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.5691   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.2731    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -0.9122   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.2331   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.6046   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.4282    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    1.8305   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    2.6099    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    0.4638   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.1420   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840    0.2663    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    0.2677   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.6707    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.3065   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.8380    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -2.7088    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -1.9931    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.7055    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    0.9743   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706   -0.4592    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -0.0485   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -1.0556   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -1.8581   -1.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0859   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    3.5269    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    3.6123    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    0.1326    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.4476    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    1.2693    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -0.5474   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.2299   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    0.3990   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.0464   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -2.0793    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680   -2.0062    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.4038   -0.0453 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
M  END

Synonyms

Value	Source
1-Hydroxy-2,4-di-tert-butylbenzene	ChEBI
2,4-Bis(1,1'-dimethylethyl)phenol	ChEBI
2,4-Bis(1,1-dimethylethyl)-phenol	ChEBI
2,4-Bis(1,1-dimethylethyl)phenol	ChEBI
2,4-Bis(tert-butyl)phenol	ChEBI
2,4-Di-t-butylphenol	ChEBI
2,4-Tert-butylphenol	ChEBI
2,4-DTBP	HMDB
2,4-Di-tert-butyl-phenol	HMDB
2,4-Di-tert-butylhydroxybenzene	HMDB
DBP	HMDB
2,4-Di-tert-butylphenol	MeSH

Molecular Formula

C₁₄H₂₂O

Average Mass

206.329

Monoisotopic Mass

206.167065328

IUPAC Name

2,4-di-tert-butylphenol

Traditional Name

2,4-di-T-butylphenol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC=C(O)C(=C1)C(C)(C)C

InChI Identifier

InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

InChI Key

ICKWICRCANNIBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	4.91	ALOGPS
logP	4.76	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.37 m³·mol⁻¹	ChemAxon
Polarizability	25.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-2900000000-994efdbc7327235976d4	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, negative	splash10-0a4i-0190000000-3b46ce20e0aa321154dc	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, negative	splash10-0a4i-0390000000-42dfd2f16a89dc8f1a26	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 15V, negative	splash10-052r-0960000000-3c45ce0c7da2c97bcd2d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, negative	splash10-000i-0900000000-6c4cc4e06434f3426c8a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, negative	splash10-000i-0900000000-2061acc2d80b20831475	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 23V, negative	splash10-0079-0900000000-58a40377d6b1ebd9809a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, negative	splash10-052r-0940000000-7ca18c8b304176445f95	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, negative	splash10-000i-0900000000-9cdec94bb4a70585be7e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-000i-0900000000-77b969a7a062d07d4a2c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, negative	splash10-00dr-0900000000-1ae27e24efb9b6d27480	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-000i-0920000000-1f2e6c1d05a0843dc24b	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0a4i-0090000000-587e608db055a05c750e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0a4r-0590000000-9e49713bb9c1507f052f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0a4i-0190000000-74392b748884c07a591e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4i-0090000000-706d0172f177e3fa5688	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a4i-0090000000-1fce8ff30d97c03b6153	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-0090000000-fa629e4ccce258736b82	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-37258e73d881ceee652e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0590000000-44967cd8d168df989c77	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vl-1910000000-8f9334c5936fcfdd6007	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-ce4ef5e9c3c72c4f8bca	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-cc6d8e07388ae5bf0b4f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4s-1930000000-df61bac84fea752cf528	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0.0608	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	31265952
Human Urine	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Blood	Detected but not Quantified						HMDB

External Links

HMDB ID

HMDB0013816

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00052597

Chemspider ID

7037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7311

PDB ID

Not Available

ChEBI ID

89188

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Liu R, Mabury SA: Unexpectedly high concentrations of 2,4-di-tert-butylphenol in human urine. Environ Pollut. 2019 Sep;252(Pt B):1423-1428. doi: 10.1016/j.envpol.2019.06.077. Epub 2019 Jun 21. [PubMed:31265952 ]

Showing metabocard for 2,4-di-tert-Butylphenol (MMDBc0047650)

MOL for #<Metabolite:0x00007fecac363c38>

3D MOL for #<Metabolite:0x00007fecac363c38>

3D SDF for #<Metabolite:0x00007fecac363c38>

3D-SDF for #<Metabolite:0x00007fecac363c38>

PDB for #<Metabolite:0x00007fecac363c38>

3D PDB for #<Metabolite:0x00007fecac363c38>

SMILES for #<Metabolite:0x00007fecac363c38>

INCHI for #<Metabolite:0x00007fecac363c38>

Structure for #<Metabolite:0x00007fecac363c38>

3D Structure for #<Metabolite:0x00007fecac363c38>