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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015680

Secondary Accession Numbers

HMDB15680

Metabolite Identification

Common Name

Nonoxynol-9

Description

Nonoxynol-9 (N-9) is a typical surfactant used as a vaginal spermicide. Spermicides are locally acting non-hormonal contraceptives. When present in the vagina during intercourse, they immobilize/inactivate/damage and/or kill sperms without eliciting systemic effects. N-9 has been in use for more than 30 years as an over-the-counter (OTC) drug in creams, gels, foams and condom lubricants. It is the most commonly used spermicidal contraceptive in the UK and the USA. In several European countries, spermicides are no longer on the market.

Structure

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

  Mrv0541 02241214202D          

 43 43  0  0  0  0            999 V2000
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0015680
     RDKit          3D
Nonoxynol-9
103103  0  0  0  0  0  0  0  0999 V2000
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 40100  1  0
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 42102  1  0
 43103  1  0
M  END

  Mrv0541 02241214202D          

 43 43  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0015680

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

> <INCHI_KEY>
FBWNMEQMRUMQSO-UHFFFAOYSA-N

> <FORMULA>
C33H60O10

> <MOLECULAR_WEIGHT>
616.8235

> <EXACT_MASS>
616.41864814

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.06672800698095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.819639180999998

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
103.30000000000003

> <JCHEM_REFRACTIVITY>
169.01069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015680
     RDKit          3D
Nonoxynol-9
103103  0  0  0  0  0  0  0  0999 V2000
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  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 11 63  1  0
 12 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.006   3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      28.007   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      32.008   3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      36.009   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      37.343   3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.677   2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      40.010   3.080   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    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

COMPND    HMDB0015680
HETATM    1  C1  UNL     1     -15.059   3.707   1.965  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.895   2.768   2.341  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.963   1.538   1.495  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.885   0.585   1.835  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.474   1.160   1.629  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.302   1.529   0.211  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.046   2.120  -0.248  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.775   1.396  -0.229  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.254   0.984   1.079  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.914   0.305   0.980  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.890  -1.060   0.827  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.724  -1.787   0.741  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.498  -1.123   0.810  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.385  -1.913   0.719  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.097  -1.411   0.774  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.072  -2.585   0.659  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.108  -3.272  -0.373  1.00  0.00           O  
HETATM   18  C16 UNL     1      -1.115  -3.976  -1.380  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.097  -4.259  -2.241  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.584  -3.074  -2.703  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.618  -3.140  -3.606  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.074  -1.725  -3.864  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.544  -1.089  -2.730  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.640  -1.738  -2.171  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.773  -1.845  -3.139  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.881  -2.461  -2.695  1.00  0.00           O  
HETATM   27  C22 UNL     1       6.566  -2.021  -1.621  1.00  0.00           C  
HETATM   28  C23 UNL     1       7.080  -0.594  -1.774  1.00  0.00           C  
HETATM   29  O6  UNL     1       7.901  -0.473  -2.843  1.00  0.00           O  
HETATM   30  C24 UNL     1       9.030  -1.203  -2.922  1.00  0.00           C  
HETATM   31  C25 UNL     1      10.021  -0.929  -1.862  1.00  0.00           C  
HETATM   32  O7  UNL     1       9.614  -1.150  -0.551  1.00  0.00           O  
HETATM   33  C26 UNL     1      10.709  -0.828   0.243  1.00  0.00           C  
HETATM   34  C27 UNL     1      10.516  -0.992   1.706  1.00  0.00           C  
HETATM   35  O8  UNL     1       9.510  -0.228   2.243  1.00  0.00           O  
HETATM   36  C28 UNL     1       9.695   1.136   2.027  1.00  0.00           C  
HETATM   37  C29 UNL     1      11.008   1.649   2.582  1.00  0.00           C  
HETATM   38  O9  UNL     1      11.039   3.009   2.282  1.00  0.00           O  
HETATM   39  C30 UNL     1      12.186   3.655   2.677  1.00  0.00           C  
HETATM   40  C31 UNL     1      12.034   5.117   2.266  1.00  0.00           C  
HETATM   41  O10 UNL     1      11.861   5.241   0.891  1.00  0.00           O  
HETATM   42  C32 UNL     1      -4.529   0.234   0.961  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.719   0.950   1.045  1.00  0.00           C  
HETATM   44  H1  UNL     1     -14.933   3.970   0.920  1.00  0.00           H  
HETATM   45  H2  UNL     1     -14.992   4.541   2.689  1.00  0.00           H  
HETATM   46  H3  UNL     1     -15.983   3.118   2.110  1.00  0.00           H  
HETATM   47  H4  UNL     1     -14.017   2.564   3.421  1.00  0.00           H  
HETATM   48  H5  UNL     1     -12.950   3.300   2.123  1.00  0.00           H  
HETATM   49  H6  UNL     1     -14.042   1.767   0.418  1.00  0.00           H  
HETATM   50  H7  UNL     1     -14.938   1.020   1.749  1.00  0.00           H  
HETATM   51  H8  UNL     1     -12.915  -0.360   1.263  1.00  0.00           H  
HETATM   52  H9  UNL     1     -12.972   0.313   2.910  1.00  0.00           H  
HETATM   53  H10 UNL     1     -11.351   2.094   2.245  1.00  0.00           H  
HETATM   54  H11 UNL     1     -10.822   0.424   2.081  1.00  0.00           H  
HETATM   55  H12 UNL     1     -12.118   2.322   0.008  1.00  0.00           H  
HETATM   56  H13 UNL     1     -11.650   0.684  -0.478  1.00  0.00           H  
HETATM   57  H14 UNL     1      -9.852   3.083   0.377  1.00  0.00           H  
HETATM   58  H15 UNL     1     -10.205   2.620  -1.276  1.00  0.00           H  
HETATM   59  H16 UNL     1      -8.835   0.500  -0.936  1.00  0.00           H  
HETATM   60  H17 UNL     1      -8.014   2.072  -0.740  1.00  0.00           H  
HETATM   61  H18 UNL     1      -8.905   0.180   1.486  1.00  0.00           H  
HETATM   62  H19 UNL     1      -8.148   1.839   1.761  1.00  0.00           H  
HETATM   63  H20 UNL     1      -7.825  -1.616   0.768  1.00  0.00           H  
HETATM   64  H21 UNL     1      -5.783  -2.863   0.620  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.922  -1.007   1.793  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.884  -0.633   0.050  1.00  0.00           H  
HETATM   67  H24 UNL     1      -0.122  -2.102   1.023  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.362  -3.191   1.589  1.00  0.00           H  
HETATM   69  H26 UNL     1      -1.531  -5.037  -1.180  1.00  0.00           H  
HETATM   70  H27 UNL     1      -1.892  -3.630  -2.163  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.844  -4.889  -1.718  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.260  -4.856  -3.102  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.445  -3.720  -3.164  1.00  0.00           H  
HETATM   74  H31 UNL     1       1.253  -3.633  -4.537  1.00  0.00           H  
HETATM   75  H32 UNL     1       2.772  -1.718  -4.703  1.00  0.00           H  
HETATM   76  H33 UNL     1       1.191  -1.095  -4.201  1.00  0.00           H  
HETATM   77  H34 UNL     1       3.959  -1.117  -1.281  1.00  0.00           H  
HETATM   78  H35 UNL     1       3.301  -2.699  -1.755  1.00  0.00           H  
HETATM   79  H36 UNL     1       4.446  -2.428  -4.064  1.00  0.00           H  
HETATM   80  H37 UNL     1       4.959  -0.823  -3.543  1.00  0.00           H  
HETATM   81  H38 UNL     1       6.011  -2.049  -0.660  1.00  0.00           H  
HETATM   82  H39 UNL     1       7.474  -2.665  -1.505  1.00  0.00           H  
HETATM   83  H40 UNL     1       6.181   0.045  -1.949  1.00  0.00           H  
HETATM   84  H41 UNL     1       7.523  -0.246  -0.825  1.00  0.00           H  
HETATM   85  H42 UNL     1       9.526  -0.931  -3.915  1.00  0.00           H  
HETATM   86  H43 UNL     1       8.856  -2.311  -2.953  1.00  0.00           H  
HETATM   87  H44 UNL     1      10.957  -1.533  -2.004  1.00  0.00           H  
HETATM   88  H45 UNL     1      10.406   0.135  -1.911  1.00  0.00           H  
HETATM   89  H46 UNL     1      11.587  -1.375  -0.156  1.00  0.00           H  
HETATM   90  H47 UNL     1      10.959   0.261   0.060  1.00  0.00           H  
HETATM   91  H48 UNL     1      10.204  -2.066   1.875  1.00  0.00           H  
HETATM   92  H49 UNL     1      11.490  -0.923   2.258  1.00  0.00           H  
HETATM   93  H50 UNL     1       8.882   1.646   2.587  1.00  0.00           H  
HETATM   94  H51 UNL     1       9.600   1.457   0.991  1.00  0.00           H  
HETATM   95  H52 UNL     1      11.897   1.198   2.136  1.00  0.00           H  
HETATM   96  H53 UNL     1      11.064   1.580   3.691  1.00  0.00           H  
HETATM   97  H54 UNL     1      12.235   3.665   3.805  1.00  0.00           H  
HETATM   98  H55 UNL     1      13.113   3.267   2.237  1.00  0.00           H  
HETATM   99  H56 UNL     1      12.969   5.686   2.514  1.00  0.00           H  
HETATM  100  H57 UNL     1      11.203   5.622   2.767  1.00  0.00           H  
HETATM  101  H58 UNL     1      10.936   5.566   0.657  1.00  0.00           H  
HETATM  102  H59 UNL     1      -3.591   0.761   1.016  1.00  0.00           H  
HETATM  103  H60 UNL     1      -5.702   2.013   1.161  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   11   43
CONECT   11   12   63
CONECT   12   13   13   64
CONECT   13   14   42
CONECT   14   15
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30
CONECT   30   31   85   86
CONECT   31   32   87   88
CONECT   32   33
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36
CONECT   36   37   93   94
CONECT   37   38   95   96
CONECT   38   39
CONECT   39   40   97   98
CONECT   40   41   99  100
CONECT   41  101
CONECT   42   43   43  102
CONECT   43  103
END

HMDB0015680
     RDKit          3D
Nonoxynol-9
103103  0  0  0  0  0  0  0  0999 V2000
  -15.0588    3.7069    1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8951    2.7683    2.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9627    1.5381    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8852    0.5846    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4739    1.1597    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3019    1.5285    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0462    2.1200   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7749    1.3962   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2540    0.9839    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9137    0.3045    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -1.0598    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -1.7872    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -1.1226    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.9127    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -1.4112    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.5848    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -3.2724   -0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -3.9762   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -4.2595   -2.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -3.0739   -2.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -3.1404   -3.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -1.7251   -3.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.0894   -2.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -1.7383   -2.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -1.8452   -3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -2.4613   -2.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -2.0208   -1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -0.5937   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006   -0.4729   -2.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -1.2026   -2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206   -0.9288   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142   -1.1505   -0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091   -0.8277    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156   -0.9918    1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5101   -0.2277    2.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950    1.1358    2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    1.6488    2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386    3.0092    2.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1862    3.6548    2.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    5.1173    2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8611    5.2413    0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    0.2337    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    0.9502    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9335    3.9703    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9925    4.5407    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9835    3.1177    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0173    2.5637    3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9503    3.2996    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0419    1.7671    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9381    1.0198    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9150   -0.3596    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9718    0.3133    2.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    2.0937    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8223    0.4238    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1180    2.3225    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6503    0.6842   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8515    3.0835    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2052    2.6201   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8350    0.5001   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0142    2.0719   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1481    1.8386    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8253   -1.6160    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830   -2.8633    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -1.0069    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.6333    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.1018    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -3.1914    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -5.0374   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -3.6301   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -4.8891   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -4.8561   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -3.7199   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -3.6328   -4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.7183   -4.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.0946   -4.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.1169   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -2.6994   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.4275   -4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588   -0.8231   -3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -2.0494   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745   -2.6654   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    0.0455   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225   -0.2456   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263   -0.9314   -3.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   -2.3106   -2.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9567   -1.5334   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060    0.1349   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5866   -1.3746   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591    0.2610    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038   -2.0657    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4897   -0.9231    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    1.6456    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5996    1.4570    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971    1.1980    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640    1.5796    3.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    3.6651    3.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126    3.2665    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9691    5.6858    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    5.6219    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    5.5662    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    0.7606    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016    2.0127    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol	ChEBI
Nonaethylene glycol mono(nonylphenyl) ether	ChEBI
Nonaethylene glycol nonylphenyl ether	ChEBI
Nonoxynol 9	ChEBI
Nonylphenol octa(oxyethylene) ethanol	ChEBI
p-Nonylphenyl polyethylene glycol ether	ChEBI
PEG-9 nonyl phenyl ether	ChEBI
Polyoxyethylene (9) nonyl phenyl ether	ChEBI
Tergitol NP9	ChEBI
N-9	HMDB
Advantage-S	HMDB
Nonoxinol mertz brand	HMDB
Nonylphenoxypolyethoxyethanol	HMDB
Nonylphenoxypolyethoxyethanols	HMDB
Oval, patentex	HMDB
Advantage S	HMDB
Emulgen 911	HMDB
Mertz brand OF nonoxinol	HMDB
Nonoxinols	HMDB
Delfen cream	HMDB
Emulgin 913	HMDB
Nonoxinol	HMDB
Nonoxynol	HMDB
Nonoxynol, 1(4)-sulfate, sodium salt	HMDB
Nonoxynol, 4-sulfate, ammonium salt	HMDB
Nonoxynols	HMDB
Patentex oval	HMDB
Delfen creams	HMDB
Nonoxynol-9	MeSH

Chemical Formula

C₃₃H₆₀O₁₀

Average Molecular Weight

616.8235

Monoisotopic Molecular Weight

616.41864814

IUPAC Name

26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

Traditional Name

26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

CAS Registry Number

26571-11-9

SMILES

CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

InChI Identifier

InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

InChI Key

FBWNMEQMRUMQSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Polyethylene glycols

Alternative Parents

Substituents

Polyethylene glycol
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tergitol (CHEBI:53775 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015680)
Membrane (HMDB: HMDB0015680)

Source

Exogenous

Exogenous (HMDB: HMDB0015680)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	245.782	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001335

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	3.49	ALOGPS
logP	4.82	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.3 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	169.01 m³·mol⁻¹	ChemAxon
Polarizability	77.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	245.066	31661259
DarkChem	[M-H]-	235.095	31661259
DeepCCS	[M+H]+	247.964	30932474
DeepCCS	[M-H]-	245.097	30932474
DeepCCS	[M-2H]-	280.022	30932474
DeepCCS	[M+Na]+	255.375	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	239.2	32859911
AllCCS	[M+NH4]+	240.5	32859911
AllCCS	[M+Na]+	240.6	32859911
AllCCS	[M-H]-	243.1	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	254.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonoxynol-9	CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1	4208.6	Standard polar	33892256
Nonoxynol-9	CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1	4127.5	Standard non polar	33892256
Nonoxynol-9	CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1	4384.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nonoxynol-9,1TMS,isomer #1	CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO[Si](C)(C)C)C=C1	4453.2	Semi standard non polar	33892256
Nonoxynol-9,1TBDMS,isomer #1	CCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO[Si](C)(C)C(C)(C)C)C=C1	4698.6	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 - Nonoxynol-9 GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-2297650000-f45e05e61aae9a285a24	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonoxynol-9 GC-MS (1 TMS) - 70eV, Positive	splash10-0fkc-2489841000-5b7e2364df078f967054	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonoxynol-9 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonoxynol-9 GC-MS ("Nonoxynol-9,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Nonoxynol-9 10V, Positive-QTOF	splash10-014i-1175229000-2ab5c9bbb0e11c4ebde9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 20V, Positive-QTOF	splash10-0fdk-3298361000-5c78baa66fa61b58b1bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 40V, Positive-QTOF	splash10-00di-5292130000-9efad90b08486f00b156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 10V, Negative-QTOF	splash10-014i-2396237000-a78293555df13a376ba6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 20V, Negative-QTOF	splash10-014i-1191000000-75f15700fe3ea4c82581	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 40V, Negative-QTOF	splash10-014i-2390000000-0e28041c7320a24d5594	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 10V, Positive-QTOF	splash10-014j-9212025000-b23db3ab5c67685d3077	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 20V, Positive-QTOF	splash10-0292-9100112000-2986b11d5943bb4b30a5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 40V, Positive-QTOF	splash10-0002-9200000000-eb029ba675072da81535	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 10V, Negative-QTOF	splash10-0cdi-9731021000-2f53a95d63aedc4ae390	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 20V, Negative-QTOF	splash10-0bt9-9322231000-004f747cb905ac9a2fdb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxynol-9 40V, Negative-QTOF	splash10-07be-7940000000-ef6989aa23af8f4fe29b	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06804	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06804	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06804

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nonoxynol-9

METLIN ID

Not Available

PubChem Compound

72385

PDB ID

Not Available

ChEBI ID

53775

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

Iyer V, Poddar SS: Update on nonoxynol-9 as vaginal spermicide. Eur J Contracept Reprod Health Care. 2008 Dec;13(4):339-50. doi: 10.1080/13625180802263515. [PubMed:19117251 ]

Enzymes

Enzyme Details

1. Prostaglandin G/H synthase 2

General function:: Involved in peroxidase activity
Specific function:: Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:: PTGS2
Uniprot ID:: P35354
Molecular weight:: 68995.625

References

Zalenskaya IA, Cerocchi OG, Joseph T, Donaghay MA, Schriver SD, Doncel GF: Increased COX-2 expression in human vaginal epithelial cells exposed to nonoxynol-9, a vaginal contraceptive microbicide that failed to protect women from HIV-1 infection. Am J Reprod Immunol. 2011 Jun;65(6):569-77. doi: 10.1111/j.1600-0897.2010.00964.x. Epub 2011 Jan 18. [PubMed:21241401 ]

Showing metabocard for Nonoxynol-9 (HMDB0015680)

MOL for HMDB0015680 (Nonoxynol-9)

3D MOL for HMDB0015680 (Nonoxynol-9)

3D SDF for HMDB0015680 (Nonoxynol-9)

3D-SDF for HMDB0015680 (Nonoxynol-9)

PDB for HMDB0015680 (Nonoxynol-9)

3D PDB for HMDB0015680 (Nonoxynol-9)

SMILES for HMDB0015680 (Nonoxynol-9)

INCHI for HMDB0015680 (Nonoxynol-9)

Structure for HMDB0015680 (Nonoxynol-9)

3D Structure for HMDB0015680 (Nonoxynol-9)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References