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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:04:16 UTC

Update Date

2021-09-26 22:53:05 UTC

HMDB ID

HMDB0244952

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nonoxinol

Description

2-(4-nonylphenoxy)ethan-1-ol, also known as nonoxynol 4 or delfen, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 2-(4-nonylphenoxy)ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nonoxinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nonoxinol 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

HMDB0244952
     RDKit          3D
Nonoxinol
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.2132    2.3781   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    0.9461   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.0259    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.0813    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.1811   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.0657   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -1.0347    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.8686    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.1186   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.9814    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    0.2346   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    0.3539    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -0.7514    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -0.7644    0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    0.2924    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    0.8436   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    1.9181   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.9979    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -2.1176    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.9353   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533    2.8929    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.5552    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.7195   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    0.7824   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    0.0782    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -1.0470    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.7443    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    1.0185    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.6252   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -1.1418   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.3513   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.9770   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.9735    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -2.0915    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.5769    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.1740    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -2.0996   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.3143   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.1355   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223    1.3320    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759   -0.0218    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5864    1.1505    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    0.0732   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.1413   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8529    1.5455   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -2.8714    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -3.0436    0.4935 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  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
M  END


  Mrv1652306031607252D          

 19 19  0  0  0  0            999 V2000
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244952

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3

> <INCHI_KEY>
KUXGUCNZFCVULO-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.988477905154134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-nonylphenoxy)ethan-1-ol

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.195443247666668

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173101537783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541094853873727

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
80.66269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonoxynol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244952
     RDKit          3D
Nonoxinol
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.2132    2.3781   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    0.9461   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.0259    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.0813    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.1811   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.0657   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -1.0347    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.8686    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.1186   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.9814    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    0.2346   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    0.3539    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -0.7514    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -0.7644    0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    0.2924    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    0.8436   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    1.9181   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.9979    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -2.1176    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.9353   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533    2.8929    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.5552    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.7195   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    0.7824   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    0.0782    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -1.0470    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.7443    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    1.0185    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.6252   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -1.1418   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.3513   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.9770   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.9735    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -2.0915    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.5769    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.1740    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -2.0996   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.3143   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.1355   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223    1.3320    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759   -0.0218    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5864    1.1505    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    0.0732   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.1413   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8529    1.5455   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -2.8714    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -3.0436    0.4935 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  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  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      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   16                                                       
CONECT   10   12   16                                                       
CONECT   11   13   16                                                       
CONECT   12   10   17                                                       
CONECT   13   11   17                                                       
CONECT   14   15   18                                                       
CONECT   15   14   19                                                       
CONECT   16    9   10   11                                                  
CONECT   17   12   13   19                                                  
CONECT   18   14                                                            
CONECT   19   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0244952
HETATM    1  C1  UNL     1       6.213   2.378  -0.246  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.431   0.946  -0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.953  -0.026   0.440  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.476   0.081   0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.654  -0.181  -0.517  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.162  -0.066  -0.232  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.704  -1.035   0.800  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.234  -0.869   1.060  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.530  -1.119  -0.218  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.996  -0.981   0.025  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.590   0.235  -0.123  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.948   0.354   0.103  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.677  -0.751   0.473  1.00  0.00           C  
HETATM   14  O1  UNL     1      -6.013  -0.764   0.717  1.00  0.00           O  
HETATM   15  C14 UNL     1      -6.882   0.292   0.606  1.00  0.00           C  
HETATM   16  C15 UNL     1      -7.100   0.844  -0.770  1.00  0.00           C  
HETATM   17  O2  UNL     1      -8.014   1.918  -0.674  1.00  0.00           O  
HETATM   18  C16 UNL     1      -4.027  -1.998   0.618  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.694  -2.118   0.397  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.891   2.935  -1.174  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.153   2.893   0.076  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.472   2.555   0.541  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.975   0.719  -1.589  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.521   0.782  -0.723  1.00  0.00           H  
HETATM   25  H6  UNL     1       6.505   0.078   1.371  1.00  0.00           H  
HETATM   26  H7  UNL     1       6.132  -1.047   0.043  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.256  -0.744   1.441  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.185   1.018   1.227  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.894   0.625  -1.239  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.896  -1.142  -0.987  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.672  -0.351  -1.206  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.916   0.977  -0.023  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.273  -0.973   1.752  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.886  -2.092   0.443  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.098  -1.577   1.849  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.076   0.174   1.434  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.256  -2.100  -0.610  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.282  -0.314  -0.969  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.056   1.136  -0.414  1.00  0.00           H  
HETATM   40  H21 UNL     1      -4.422   1.332   0.012  1.00  0.00           H  
HETATM   41  H22 UNL     1      -7.876  -0.022   1.022  1.00  0.00           H  
HETATM   42  H23 UNL     1      -6.586   1.150   1.285  1.00  0.00           H  
HETATM   43  H24 UNL     1      -7.684   0.073  -1.371  1.00  0.00           H  
HETATM   44  H25 UNL     1      -6.202   1.141  -1.295  1.00  0.00           H  
HETATM   45  H26 UNL     1      -8.853   1.545  -0.348  1.00  0.00           H  
HETATM   46  H27 UNL     1      -4.595  -2.871   0.910  1.00  0.00           H  
HETATM   47  H28 UNL     1      -2.149  -3.044   0.493  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   11   19
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   18
CONECT   14   15
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   45
CONECT   18   19   19   46
CONECT   19   47
END

HMDB0244952
     RDKit          3D
Nonoxinol
 47 47  0  0  0  0  0  0  0  0999 V2000
    6.2132    2.3781   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    0.9461   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.0259    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.0813    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.1811   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.0657   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -1.0347    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.8686    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.1186   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -0.9814    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    0.2346   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    0.3539    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771   -0.7514    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -0.7644    0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    0.2924    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    0.8436   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    1.9181   -0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.9979    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -2.1176    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    2.9353   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533    2.8929    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.5552    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.7195   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    0.7824   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052    0.0782    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -1.0470    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.7443    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    1.0185    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.6252   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   -1.1418   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.3513   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.9770   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.9735    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -2.0915    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.5769    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.1740    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -2.0996   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.3143   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.1355   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223    1.3320    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8759   -0.0218    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5864    1.1505    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6840    0.0732   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.1413   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8529    1.5455   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950   -2.8714    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -3.0436    0.4935 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  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nonoxynol 4	Kegg
Nonoxynol 15	Kegg
Nonoxynol 30	Kegg
p-Nonylphenyl polyethylene glycol ether	Kegg
Nonoxynol 10	Kegg
Delfen	Kegg
Nonoxinol mertz brand	MeSH
Nonylphenoxypolyethoxyethanols	MeSH
Advantage S	MeSH
Emulgin 913	MeSH
Nonoxinols	MeSH
Nonoxynol, 1(4)-sulfate, sodium salt	MeSH
Nonoxynol, 4-sulfate, ammonium salt	MeSH
Nonoxynol-9	MeSH
Nonoxynols	MeSH
Patentex oval	MeSH
Emulgen 911	MeSH
Mertz brand OF nonoxinol	MeSH
Delfen cream	MeSH
Oval, patentex	MeSH
Nonoxinol	MeSH
Advantage-S	MeSH
Nonylphenoxypolyethoxyethanol	MeSH
Delfen creams	MeSH
Nonoxynol	MeSH
Nonoxynol 9	MeSH

Chemical Formula

C₁₇H₂₈O₂

Average Molecular Weight

264.409

Monoisotopic Molecular Weight

264.208930142

IUPAC Name

2-(4-nonylphenoxy)ethan-1-ol

Traditional Name

nonoxynol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1=CC=C(OCCO)C=C1

InChI Identifier

InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3

InChI Key

KUXGUCNZFCVULO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	5.65	ALOGPS
logP	5.2	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	80.66 m³·mol⁻¹	ChemAxon
Polarizability	33.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	169.025	30932474
DeepCCS	[M-H]-	165.67	30932474
DeepCCS	[M-2H]-	202.076	30932474
DeepCCS	[M+Na]+	177.894	30932474
AllCCS	[M+H]+	167.0	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	169.9	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	171.5	32859911
AllCCS	[M+HCOO]-	172.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.9656 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2875.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	629.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	247.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	339.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	965.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	894.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1933.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	630.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1848.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	677.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	595.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	493.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonoxinol	CCCCCCCCCC1=CC=C(OCCO)C=C1	2899.0	Standard polar	33892256
Nonoxinol	CCCCCCCCCC1=CC=C(OCCO)C=C1	2117.9	Standard non polar	33892256
Nonoxinol	CCCCCCCCCC1=CC=C(OCCO)C=C1	2128.8	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 - Nonoxinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9320000000-fcf1b8a9c5ad1198a9f7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonoxinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonoxinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonoxinol 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 - Nonoxinol 10V, Positive-QTOF	splash10-014i-1090000000-d398715cbe3857b30bab	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Positive-QTOF	splash10-00kb-9460000000-84dd60d2fa32a4bf805f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Positive-QTOF	splash10-0a4l-9510000000-e6d31121cfdb4520761e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 10V, Negative-QTOF	splash10-03di-0090000000-23a8d597c5d88ec77cec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Negative-QTOF	splash10-014i-0090000000-c7b5b565ad6feb28b895	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Negative-QTOF	splash10-014l-3980000000-b6d4eb2d5b6f9edc6a7d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 10V, Positive-QTOF	splash10-014i-2090000000-6fe5d9e2a2913b7ea9ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Positive-QTOF	splash10-066s-9420000000-5e46c7c4a33bea829366	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Positive-QTOF	splash10-053u-9200000000-5be1ecc71dd35253b39d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 10V, Negative-QTOF	splash10-02t9-0190000000-f1f56c22293d332a6623	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 20V, Negative-QTOF	splash10-014i-2190000000-4679461f726be2a52ea5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonoxinol 40V, Negative-QTOF	splash10-044i-0900000000-e9d3237a3f3a78bd4017	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

7414

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 Nonoxinol (HMDB0244952)

MOL for HMDB0244952 (Nonoxinol)

3D MOL for HMDB0244952 (Nonoxinol)

3D SDF for HMDB0244952 (Nonoxinol)

3D-SDF for HMDB0244952 (Nonoxinol)

PDB for HMDB0244952 (Nonoxinol)

3D PDB for HMDB0244952 (Nonoxinol)

SMILES for HMDB0244952 (Nonoxinol)

INCHI for HMDB0244952 (Nonoxinol)

Structure for HMDB0244952 (Nonoxinol)

3D Structure for HMDB0244952 (Nonoxinol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra