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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:21:37 UTC

Update Date

2021-09-26 22:53:38 UTC

HMDB ID

HMDB0245272

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Nonylphenol

Description

2-Nonylphenol 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-Nonylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nonylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nonylphenol 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

HMDB0245272
     RDKit          3D
2-Nonylphenol
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.5967   -1.3905    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.7600    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5110    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    0.4495    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.7152    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.5538    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.0638   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.2523   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.0676   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.5905   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.4694   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    2.0323   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    1.7598   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    0.8796   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.3114   -2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.5489   -3.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -0.7192   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -1.6634    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.3063    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    0.1962    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -1.4379    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.4886    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.1739    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2340    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    1.4490    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.2197    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.4025    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -0.3697    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.3285    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.3030   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -2.1206   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.7486   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.7464   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.1924   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.2068   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    1.7376   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    2.7206    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764    2.2132   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    0.6348   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.9730   -3.7387 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
M  END

  Mrv1652306031606032D          

 16 16  0  0  0  0            999 V2000
    1.4289    5.7750    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
    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
  8  7  1  0  0  0  0
 10  9  2  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
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245272

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3

> <INCHI_KEY>
SNQQPOLDUKLAAF-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.326859280935313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nonylphenol

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
5.739651203666668

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.296631858080373

> <JCHEM_PKA_STRONGEST_BASIC>
-5.472857436974999

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.88810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245272
     RDKit          3D
2-Nonylphenol
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.5967   -1.3905    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.7600    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5110    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    0.4495    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.7152    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.5538    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.0638   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.2523   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.0676   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.5905   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.4694   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    2.0323   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    1.7598   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    0.8796   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.3114   -2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.5489   -3.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -0.7192   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -1.6634    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.3063    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    0.1962    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -1.4379    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.4886    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.1739    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2340    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    1.4490    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.2197    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.4025    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -0.3697    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.3285    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.3030   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -2.1206   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.7486   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.7464   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.1924   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.2068   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    1.7376   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    2.7206    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764    2.2132   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    0.6348   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.9730   -3.7387 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  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       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   16  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    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   14                                                       
CONECT   13   10   15                                                       
CONECT   14   11   12   15                                                  
CONECT   15   13   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245272
HETATM    1  C1  UNL     1       4.597  -1.391   0.833  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.137  -0.760   2.150  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.644  -0.511   2.146  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.228   0.449   1.084  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.735   0.715   1.031  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.036  -0.554   0.712  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.328  -1.064  -0.613  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.002  -0.252  -1.792  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.356  -0.068  -2.243  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.469   0.591  -1.654  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.483   1.469  -0.596  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.651   2.032  -0.157  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.863   1.760  -0.738  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.890   0.880  -1.810  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.731   0.311  -2.257  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.835  -0.549  -3.333  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.411  -0.719  -0.005  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.660  -1.663   0.890  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.955  -2.306   0.685  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.698   0.196   2.326  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.461  -1.438   2.957  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.157  -1.489   1.958  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.381  -0.174   3.170  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.620   0.234   0.083  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.683   1.449   1.363  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.391   1.220   1.935  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.611   1.403   0.174  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.097  -0.370   0.818  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.179  -1.329   1.523  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.452  -1.303  -0.574  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.139  -2.121  -0.703  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.586   0.749  -1.755  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.599  -0.746  -2.661  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.754  -1.192  -2.382  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.360   0.207  -3.360  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.579   1.738  -0.117  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.597   2.721   0.695  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.776   2.213  -0.379  1.00  0.00           H  
HETATM   39  H23 UNL     1      -5.843   0.635  -2.304  1.00  0.00           H  
HETATM   40  H24 UNL     1      -3.049  -0.973  -3.739  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16
CONECT   16   40
END

HMDB0245272
     RDKit          3D
2-Nonylphenol
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.5967   -1.3905    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.7600    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5110    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    0.4495    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.7152    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -0.5538    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.0638   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.2523   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.0676   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    0.5905   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.4694   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    2.0323   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    1.7598   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    0.8796   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.3114   -2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.5489   -3.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -0.7192   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -1.6634    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.3063    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    0.1962    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -1.4379    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -1.4886    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.1739    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    0.2340    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    1.4490    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.2197    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.4025    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -0.3697    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.3285    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.3030   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -2.1206   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    0.7486   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.7464   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -1.1924   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.2068   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    1.7376   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    2.7206    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764    2.2132   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    0.6348   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.9730   -3.7387 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.356

Monoisotopic Molecular Weight

220.182715393

IUPAC Name

2-nonylphenol

Traditional Name

nonylphenol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1=CC=CC=C1O

InChI Identifier

InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16/h9-10,12-13,16H,2-8,11H2,1H3

InChI Key

SNQQPOLDUKLAAF-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)

Source

Exogenous

Exogenous (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	5.94	ALOGPS
logP	5.74	ChemAxon
logS	-5.1	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	8	ChemAxon
Refractivity	69.89 m³·mol⁻¹	ChemAxon
Polarizability	28.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	160.236	30932474
DeepCCS	[M-H]-	156.351	30932474
DeepCCS	[M-2H]-	193.945	30932474
DeepCCS	[M+Na]+	169.495	30932474
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	152.8	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	162.7	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	164.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Nonylphenol	CCCCCCCCCC1=CC=CC=C1O	2371.3	Standard polar	33892256
2-Nonylphenol	CCCCCCCCCC1=CC=CC=C1O	1791.8	Standard non polar	33892256
2-Nonylphenol	CCCCCCCCCC1=CC=CC=C1O	1837.9	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-Nonylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9700000000-eb94d0a8ba93ae199312	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonylphenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nonylphenol 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-Nonylphenol 10V, Positive-QTOF	splash10-00di-0190000000-a8c083c6761413174c2c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 20V, Positive-QTOF	splash10-05fr-7940000000-2394d791080eb267d385	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 40V, Positive-QTOF	splash10-052f-9100000000-7869e5b729a90902af70	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 10V, Negative-QTOF	splash10-014i-0090000000-a4378bf7d9edf883778f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 20V, Negative-QTOF	splash10-014i-0090000000-5fab7a27c59a3cce62ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 40V, Negative-QTOF	splash10-0006-6920000000-009f51d7c7efdea87d7a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 10V, Positive-QTOF	splash10-05fr-9330000000-befb4bbfe4712ae7e2c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 20V, Positive-QTOF	splash10-0aou-9000000000-6d6a3869ed40288de9e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 40V, Positive-QTOF	splash10-052f-9000000000-5363c4ba8f76167dbebc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 20V, Negative-QTOF	splash10-014i-0090000000-64f18bb7604b88927f39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nonylphenol 40V, Negative-QTOF	splash10-066r-5900000000-e4645395af4f7f3a20de	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

60628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nonylphenol

METLIN ID

Not Available

PubChem Compound

67296

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-Nonylphenol (HMDB0245272)

MOL for HMDB0245272 (2-Nonylphenol)

3D MOL for HMDB0245272 (2-Nonylphenol)

3D SDF for HMDB0245272 (2-Nonylphenol)

3D-SDF for HMDB0245272 (2-Nonylphenol)

PDB for HMDB0245272 (2-Nonylphenol)

3D PDB for HMDB0245272 (2-Nonylphenol)

SMILES for HMDB0245272 (2-Nonylphenol)

INCHI for HMDB0245272 (2-Nonylphenol)

Structure for HMDB0245272 (2-Nonylphenol)

3D Structure for HMDB0245272 (2-Nonylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra