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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:54:17 UTC

Update Date

2021-09-26 23:11:10 UTC

HMDB ID

HMDB0255918

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octylphenol

Description

2-octylphenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on 2-octylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 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

HMDB0255918
     RDKit          3D
Octylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.5313    0.9888   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.3210   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.2723    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -0.3730    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.3501   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.3696   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.4487    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.1042    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.4869    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.5489    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    1.2059    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.8690   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -0.1324   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.8038   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -1.8089   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    2.0334   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.8964   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    0.4668   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.9896   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.6737   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    1.2521    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.3669    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.4301    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.2937    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    1.4221    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.3066   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.4301   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    0.1150   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.0333    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.5457    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -2.2075    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -1.0620    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    0.7966    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    1.9918    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    1.4231   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.4112   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.3591   -0.8727 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
 13 14  2  0
 14 15  1  0
 14  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
 12 35  1  0
 13 36  1  0
 15 37  1  0
M  END


  Mrv1572004191603522D          

 15 15  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    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
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255918

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3

> <INCHI_KEY>
DUIOKRXOKLLURE-UHFFFAOYSA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.204277559684073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-octylphenol

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.295082538666668

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.296631858080396

> <JCHEM_PKA_STRONGEST_BASIC>
-5.472857436974995

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.28710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol, o-octyl-

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255918
     RDKit          3D
Octylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.5313    0.9888   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.3210   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.2723    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -0.3730    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.3501   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.3696   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.4487    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.1042    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.4869    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.5489    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    1.2059    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.8690   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -0.1324   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.8038   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -1.8089   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    2.0334   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.8964   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    0.4668   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.9896   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.6737   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    1.2521    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.3669    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.4301    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.2937    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    1.4221    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.3066   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.4301   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    0.1150   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.0333    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.5457    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -2.2075    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -1.0620    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    0.7966    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    1.9918    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    1.4231   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.4112   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.3591   -0.8727 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
 13 14  2  0
 14 15  1  0
 14  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
 12 35  1  0
 13 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       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337  13.860   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   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   13                                                       
CONECT   12    9   14                                                       
CONECT   13   10   11   14                                                  
CONECT   14   12   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0255918
HETATM    1  C1  UNL     1      -5.531   0.989  -0.852  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.151   0.321  -0.912  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.621   0.272   0.487  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.247  -0.373   0.559  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.233   0.350  -0.251  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.109  -0.370  -0.141  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.641  -0.449   1.241  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.971  -1.104   1.349  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.069  -0.487   0.610  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.829   0.549   1.195  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.812   1.206   0.498  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.087   0.869  -0.807  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.365  -0.132  -1.394  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.361  -0.804  -0.679  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.697  -1.809  -1.351  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.432   2.033  -0.507  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.042   0.896  -1.836  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.178   0.467  -0.123  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.467   0.990  -1.504  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.205  -0.674  -1.354  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.579   1.252   0.980  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.298  -0.367   1.097  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.275  -1.430   0.295  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.944  -0.294   1.644  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.130   1.422   0.013  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.534   0.307  -1.321  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.033  -1.430  -0.512  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.860   0.115  -0.795  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.126  -1.033   1.846  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.665   0.546   1.754  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.896  -2.208   1.155  1.00  0.00           H  
HETATM   32  H17 UNL     1       2.257  -1.062   2.444  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.590   0.797   2.227  1.00  0.00           H  
HETATM   34  H19 UNL     1       5.363   1.992   0.996  1.00  0.00           H  
HETATM   35  H20 UNL     1       5.875   1.423  -1.312  1.00  0.00           H  
HETATM   36  H21 UNL     1       4.565  -0.411  -2.419  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.014  -2.359  -0.873  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   14
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15
CONECT   15   37
END

HMDB0255918
     RDKit          3D
Octylphenol
 37 37  0  0  0  0  0  0  0  0999 V2000
   -5.5313    0.9888   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.3210   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.2723    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -0.3730    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    0.3501   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -0.3696   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.4487    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -1.1042    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -0.4869    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.5489    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    1.2059    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    0.8690   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -0.1324   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.8038   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -1.8089   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    2.0334   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.8964   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    0.4668   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.9896   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -0.6737   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    1.2521    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.3669    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.4301    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -0.2937    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    1.4221    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.3066   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -1.4301   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    0.1150   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.0333    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.5457    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -2.2075    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -1.0620    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    0.7966    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    1.9918    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    1.4231   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -0.4112   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -2.3591   -0.8727 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
 13 14  2  0
 14 15  1  0
 14  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
 12 35  1  0
 13 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octylphenol	MeSH

Chemical Formula

C₁₄H₂₂O

Average Molecular Weight

206.329

Monoisotopic Molecular Weight

206.167065328

IUPAC Name

2-octylphenol

Traditional Name

phenol, o-octyl-

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1=CC=CC=C1O

InChI Identifier

InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3

InChI Key

DUIOKRXOKLLURE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
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

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	5.38	ALOGPS
logP	5.3	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	-5.5	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	7	ChemAxon
Refractivity	65.29 m³·mol⁻¹	ChemAxon
Polarizability	26.2 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]+	155.341	30932474
DeepCCS	[M-H]-	151.553	30932474
DeepCCS	[M-2H]-	189.339	30932474
DeepCCS	[M+Na]+	164.779	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	147.8	32859911
AllCCS	[M+NH4]+	155.4	32859911
AllCCS	[M+Na]+	156.4	32859911
AllCCS	[M-H]-	157.8	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	159.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octylphenol	CCCCCCCCC1=CC=CC=C1O	2293.7	Standard polar	33892256
Octylphenol	CCCCCCCCC1=CC=CC=C1O	1689.3	Standard non polar	33892256
Octylphenol	CCCCCCCCC1=CC=CC=C1O	1728.2	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 - Octylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9700000000-9fd2f2b21b633cc898df	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octylphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octylphenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Octylphenol 10V, Positive-QTOF	splash10-0a4i-1290000000-19d8df7075e1f27eae9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylphenol 20V, Positive-QTOF	splash10-0a4i-9840000000-e7c4f1b3a2370b9f0815	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylphenol 40V, Positive-QTOF	splash10-052f-9100000000-3dd88f056e39f85997b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylphenol 10V, Negative-QTOF	splash10-0a4i-0090000000-c3d7837b89228efe5bd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylphenol 20V, Negative-QTOF	splash10-0a4i-0190000000-f10f32ab80f773814903	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octylphenol 40V, Negative-QTOF	splash10-054o-7910000000-5780a2259a9e091e9197	2016-08-03	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

13106

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Octylphenol (HMDB0255918)

MOL for HMDB0255918 (Octylphenol)

3D MOL for HMDB0255918 (Octylphenol)

3D SDF for HMDB0255918 (Octylphenol)

3D-SDF for HMDB0255918 (Octylphenol)

PDB for HMDB0255918 (Octylphenol)

3D PDB for HMDB0255918 (Octylphenol)

SMILES for HMDB0255918 (Octylphenol)

INCHI for HMDB0255918 (Octylphenol)

Structure for HMDB0255918 (Octylphenol)

3D Structure for HMDB0255918 (Octylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra