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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:34:22 UTC

Update Date

2021-09-26 22:55:43 UTC

HMDB ID

HMDB0246557

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Octylphenol

Description

4-octylphenol belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 4-octylphenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-octylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-octylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Octylphenol 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

HMDB0246557
     RDKit          3D
4-Octylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.2991   -0.0116   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    0.8764    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.8279    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.6101    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7362    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.2767   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.4655   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.3351    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.1818    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.0269   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    0.8472   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.1648    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268   -0.3565    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -1.0181    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.8293    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    0.0535   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.3344   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -1.0528   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    0.5205    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.9146    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.1425   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.4994    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.9545    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -1.2354   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.0220    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -1.7542    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.8227   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.8014   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -1.5507   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.1219   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.3785    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.0984    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.8207   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    1.5039   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    0.2622   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.8264    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.5056    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
M  END


  Mrv1572004191603032D          

 15 15  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246557

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3

> <INCHI_KEY>
NTDQQZYCCIDJRK-UHFFFAOYSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.44607498328539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-octylphenol

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.295082538666668

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.306872691903193

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4407841004522846

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.28710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-octylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246557
     RDKit          3D
4-Octylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.2991   -0.0116   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    0.8764    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.8279    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.6101    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7362    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.2767   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.4655   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.3351    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.1818    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.0269   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    0.8472   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.1648    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268   -0.3565    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -1.0181    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.8293    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    0.0535   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.3344   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -1.0528   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    0.5205    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.9146    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.1425   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.4994    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.9545    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -1.2354   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.0220    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -1.7542    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.8227   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.8014   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -1.5507   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.1219   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.3785    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.0984    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.8207   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    1.5039   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    0.2622   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.8264    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.5056    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  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      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   13                                                       
CONECT    9   11   13                                                       
CONECT   10   12   13                                                       
CONECT   11    9   14                                                       
CONECT   12   10   14                                                       
CONECT   13    8    9   10                                                  
CONECT   14   11   12   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0246557
HETATM    1  C1  UNL     1       5.299  -0.012  -0.747  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.782   0.876   0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.256   0.828   0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.878  -0.610   0.505  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.380  -0.736   0.505  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.841  -0.277  -0.813  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.643  -0.465  -0.857  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.295   0.335   0.238  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.790   0.182   0.192  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.573   1.027  -0.544  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.940   0.847  -0.556  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.542  -0.165   0.156  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.927  -0.357   0.152  1.00  0.00           O  
HETATM   14  C13 UNL     1      -4.765  -1.018   0.898  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.377  -0.829   0.905  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.593   0.054  -1.607  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.321   0.334  -1.008  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.321  -1.053  -0.342  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.138   0.521   1.322  1.00  0.00           H  
HETATM   20  H5  UNL     1       5.109   1.915   0.156  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.919   1.143  -0.727  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.807   1.499   1.046  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.327  -0.955   1.466  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.290  -1.235  -0.340  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.028   0.022   1.268  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.038  -1.754   0.782  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.049   0.823  -0.939  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.373  -0.801  -1.622  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.842  -1.551  -0.701  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.995  -0.122  -1.850  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.981   1.378   0.226  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.920  -0.098   1.217  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.095   1.821  -1.102  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.581   1.504  -1.131  1.00  0.00           H  
HETATM   35  H20 UNL     1      -7.501   0.262  -0.387  1.00  0.00           H  
HETATM   36  H21 UNL     1      -5.204  -1.826   1.471  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.779  -1.506   1.491  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   10   15
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   14
CONECT   13   35
CONECT   14   15   15   36
CONECT   15   37
END

HMDB0246557
     RDKit          3D
4-Octylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.2991   -0.0116   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    0.8764    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.8279    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.6101    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.7362    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.2767   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.4655   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.3351    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.1818    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.0269   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    0.8472   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.1648    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9268   -0.3565    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -1.0181    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -0.8293    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    0.0535   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    0.3344   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214   -1.0528   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    0.5205    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.9146    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    1.1425   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.4994    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.9545    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -1.2354   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283    0.0220    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -1.7542    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.8227   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.8014   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -1.5507   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.1219   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.3785    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.0984    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.8207   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811    1.5039   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    0.2622   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.8264    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.5056    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(p-Hydroxyphenyl)octane	ChEBI
4-N-Octylphenol	ChEBI
p-Octylphenol	ChEBI
4-Octylphenol barium	MeSH
4-Octylphenol potassium	MeSH
4-Octylphenol sodium	MeSH

Chemical Formula

C₁₄H₂₂O

Average Molecular Weight

206.329

Monoisotopic Molecular Weight

206.167065328

IUPAC Name

4-octylphenol

Traditional Name

4-octylphenol

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3

InChI Key

NTDQQZYCCIDJRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:34432 )
Alkylphenols (C14132 )

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	5.49	ALOGPS
logP	5.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	-5.4	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	7	ChemAxon
Refractivity	65.29 m³·mol⁻¹	ChemAxon
Polarizability	26.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.176	30932474
DeepCCS	[M-H]-	153.211	30932474
DeepCCS	[M-2H]-	191.204	30932474
DeepCCS	[M+Na]+	166.869	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.5	32859911
AllCCS	[M+Na]+	156.5	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	160.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Octylphenol	CCCCCCCCC1=CC=C(O)C=C1	2734.5	Standard polar	33892256
4-Octylphenol	CCCCCCCCC1=CC=C(O)C=C1	1772.2	Standard non polar	33892256
4-Octylphenol	CCCCCCCCC1=CC=C(O)C=C1	1782.5	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 - 4-Octylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9600000000-699476131711ac06db3e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Octylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Octylphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Octylphenol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 60V, Positive-QTOF	splash10-0a4i-0090000000-0973627eee49992c2ce8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 75V, Positive-QTOF	splash10-0a4r-0590000000-1116c45bbcad5b0bb993	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 15V, Negative-QTOF	splash10-0a4i-0090000000-587e608db055a05c750e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 30V, Negative-QTOF	splash10-0a4i-0090000000-706d0172f177e3fa5688	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 60V, Negative-QTOF	splash10-0a4i-0090000000-74392b748884c07a591e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 45V, Negative-QTOF	splash10-0a4i-0090000000-1fce8ff30d97c03b6153	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 90V, Negative-QTOF	splash10-000i-0920000000-c922a13a9b01bebb9c15	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Octylphenol 75V, Negative-QTOF	splash10-0a4r-0590000000-ea899750179986ca4f12	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 10V, Positive-QTOF	splash10-0a4i-1190000000-8b1048787c798fd385d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 20V, Positive-QTOF	splash10-0a4i-9850000000-871ca9c13ad96f268680	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 40V, Positive-QTOF	splash10-052f-9200000000-82c7c4645625f6b6349a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 10V, Negative-QTOF	splash10-0a4i-0090000000-0381dd15750609ad5807	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 20V, Negative-QTOF	splash10-0a4i-0190000000-fd615dbc857d2fa5e94d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 40V, Negative-QTOF	splash10-0a4u-5910000000-291e72282514ce9b3986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 10V, Positive-QTOF	splash10-0a4i-8390000000-0399e1f0b1285ec60fea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 20V, Positive-QTOF	splash10-0a4i-9200000000-43707c45e66a2d45e3e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 40V, Positive-QTOF	splash10-0aou-9200000000-1d594221a831c8963a2e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 10V, Negative-QTOF	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 20V, Negative-QTOF	splash10-0a4i-0090000000-2d8ac504a1490d38e7ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octylphenol 40V, Negative-QTOF	splash10-05mo-7900000000-7183bfd43eda61eab22e	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

14958

KEGG Compound ID

C14132

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alkylphenol

METLIN ID

Not Available

PubChem Compound

15730

PDB ID

Not Available

ChEBI ID

34432

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1206251

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 4-Octylphenol (HMDB0246557)

MOL for HMDB0246557 (4-Octylphenol)

3D MOL for HMDB0246557 (4-Octylphenol)

3D SDF for HMDB0246557 (4-Octylphenol)

3D-SDF for HMDB0246557 (4-Octylphenol)

PDB for HMDB0246557 (4-Octylphenol)

3D PDB for HMDB0246557 (4-Octylphenol)

SMILES for HMDB0246557 (4-Octylphenol)

INCHI for HMDB0246557 (4-Octylphenol)

Structure for HMDB0246557 (4-Octylphenol)

3D Structure for HMDB0246557 (4-Octylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra