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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:48:01 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0259285

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Octoxynol-1

Description

Triton X 305, also known as octoxinol or triton X-100, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Triton X 305. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octoxynol-1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octoxynol-1 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

HMDB0259285
     RDKit          3D
Triton X-100
 44 44  0  0  0  0  0  0  0  0999 V2000
   -2.3441    1.7703    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    0.5131    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.1521    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.9235   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.6377   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -1.2825    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -2.5065   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -1.9488    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.6141   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0727   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.4473   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.4298   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.9469   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.9301    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    1.4599   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311    1.4291    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.1013    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.6106    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    1.7171    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.4707    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    2.3181   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.8708    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.8131    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.3132    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.3902   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.5668   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.0349   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.3522   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -1.4200   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -3.0339   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -2.1027   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -3.1140   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.6283    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.6593    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.3062    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.0374   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.8625   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.5846    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -0.1285    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    2.4608   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.7663   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.3402    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.1250    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.0181    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
M  END

  Mrv1533007131513532D          

 18 18  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -2.4750    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259285

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

> <INCHI_KEY>
JYCQQPHGFMYQCF-UHFFFAOYSA-N

> <FORMULA>
C16H26O2

> <MOLECULAR_WEIGHT>
250.382

> <EXACT_MASS>
250.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.23454988650713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.146732355333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173101513024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541094853982013

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
75.7051

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triton X

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259285
     RDKit          3D
Triton X-100
 44 44  0  0  0  0  0  0  0  0999 V2000
   -2.3441    1.7703    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    0.5131    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.1521    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.9235   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.6377   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -1.2825    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -2.5065   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -1.9488    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.6141   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0727   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.4473   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.4298   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.9469   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.9301    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    1.4599   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311    1.4291    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.1013    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.6106    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    1.7171    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.4707    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    2.3181   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.8708    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.8131    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.3132    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.3902   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.5668   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.0349   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.3522   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -1.4200   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -3.0339   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -2.1027   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -3.1140   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.6283    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.6593    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.3062    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.0374   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.8625   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.5846    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -0.1285    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    2.4608   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.7663   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.3402    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.1250    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.0181    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   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  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   16                                                            
CONECT    6    8   13                                                       
CONECT    7    9   13                                                       
CONECT    8    6   14                                                       
CONECT    9    7   14                                                       
CONECT   10   11   17                                                       
CONECT   11   10   18                                                       
CONECT   12   15   16                                                       
CONECT   13    6    7   16                                                  
CONECT   14    8    9   18                                                  
CONECT   15    1    2    3   12                                             
CONECT   16    4    5   12   13                                             
CONECT   17   10                                                            
CONECT   18   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0259285
HETATM    1  C1  UNL     1      -2.344   1.770   0.327  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.106   0.513   0.114  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.999   0.152   1.310  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.155   0.923  -0.963  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.439  -0.638  -0.485  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.266  -1.283   0.059  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.055  -2.506  -0.948  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.313  -1.949   1.380  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.054  -0.614  -0.130  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.400  -0.073  -1.352  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.673   0.447  -1.582  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.619   0.430  -0.582  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.912   0.947  -0.837  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.883   0.930   0.156  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.183   1.460  -0.420  1.00  0.00           C  
HETATM   16  O2  UNL     1       7.131   1.429   0.598  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.281  -0.101   0.640  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.015  -0.611   0.846  1.00  0.00           C  
HETATM   19  H1  UNL     1      -1.436   1.717   0.929  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.033   2.471   0.903  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.149   2.318  -0.624  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.382  -0.871   1.141  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.896   0.813   1.320  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.491   0.313   2.285  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.991   1.390  -0.446  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.664   1.567  -1.710  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.522  -0.035  -1.377  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.213  -0.352  -1.563  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.266  -1.420  -0.666  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.199  -3.034  -0.494  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.887  -2.103  -1.950  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.945  -3.114  -0.794  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.407  -2.628   1.424  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.184  -2.659   1.468  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.210  -1.306   2.248  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.310  -0.037  -2.164  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.943   0.863  -2.548  1.00  0.00           H  
HETATM   38  H20 UNL     1       4.619   1.585   0.998  1.00  0.00           H  
HETATM   39  H21 UNL     1       5.078  -0.129   0.484  1.00  0.00           H  
HETATM   40  H22 UNL     1       6.007   2.461  -0.811  1.00  0.00           H  
HETATM   41  H23 UNL     1       6.547   0.766  -1.226  1.00  0.00           H  
HETATM   42  H24 UNL     1       6.738   1.340   1.481  1.00  0.00           H  
HETATM   43  H25 UNL     1       3.020  -0.125   1.435  1.00  0.00           H  
HETATM   44  H26 UNL     1       0.761  -1.018   1.816  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    5
CONECT    3   22   23   24
CONECT    4   25   26   27
CONECT    5    6   28   29
CONECT    6    7    8    9
CONECT    7   30   31   32
CONECT    8   33   34   35
CONECT    9   10   10   18
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   17
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   42
CONECT   17   18   18   43
CONECT   18   44
END

HMDB0259285
     RDKit          3D
Triton X-100
 44 44  0  0  0  0  0  0  0  0999 V2000
   -2.3441    1.7703    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    0.5131    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.1521    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.9235   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.6377   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -1.2825    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -2.5065   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -1.9488    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.6141   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0727   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.4473   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    0.4298   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.9469   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.9301    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834    1.4599   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311    1.4291    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.1013    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -0.6106    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355    1.7171    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332    2.4707    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    2.3181   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.8708    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.8131    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    0.3132    2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    1.3902   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.5668   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5220   -0.0349   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.3522   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -1.4200   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -3.0339   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -2.1027   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -3.1140   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -2.6283    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -2.6593    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -1.3062    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.0374   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.8625   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190    1.5846    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -0.1285    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066    2.4608   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    0.7663   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.3402    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.1250    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.0181    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  2  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octoxinol	Kegg
Polyoxysthylene mono ether	Kegg
Triton X-100	Kegg
alpha-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)	Kegg
a-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)	Generator
Α-(4-(1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)	Generator
Octoxinols	MeSH
Octoxynol	MeSH
Octoxynol 9	MeSH
Octoxynol-9	MeSH
Octoxynols	MeSH
Octylphenoxy polyethoxyethanol	MeSH
Octylphenoxypolyethoxyethanols	MeSH
Polyethoxyethanol, octylphenoxy	MeSH
Triton X 100	MeSH
Triton X 305	MeSH
Triton X 45	MeSH
Triton X-305	MeSH
Triton X-45	MeSH
Triton X100	MeSH
Triton X305	MeSH
Triton X45	MeSH

Chemical Formula

C₁₆H₂₆O₂

Average Molecular Weight

250.382

Monoisotopic Molecular Weight

250.193280077

IUPAC Name

2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol

Traditional Name

triton X

CAS Registry Number

Not Available

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1

InChI Identifier

InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

InChI Key

JYCQQPHGFMYQCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-7988 )

Ontology

Not Available

Exogenous (FooDB: )

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	5.07	ALOGPS
logP	4.15	ChemAxon
logS	-4.3	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	6	ChemAxon
Refractivity	75.71 m³·mol⁻¹	ChemAxon
Polarizability	30.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.078	30932474
DeepCCS	[M-H]-	162.72	30932474
DeepCCS	[M-2H]-	195.606	30932474
DeepCCS	[M+Na]+	171.171	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.2	32859911
AllCCS	[M-H]-	168.3	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	169.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triton X-100	CC(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1	2563.2	Standard polar	33892256
Triton X-100	CC(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1	1799.7	Standard non polar	33892256
Triton X-100	CC(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1	1859.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octoxynol-1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2910000000-d88e1ec4af1bb49a1a97	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octoxynol-1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octoxynol-1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octoxynol-1 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Octoxynol-1 10V, Positive-QTOF	splash10-0udi-1290000000-4f4925ee673ca7d83c72	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 20V, Positive-QTOF	splash10-0f6t-6690000000-ac57603c5fb98daf3e80	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 40V, Positive-QTOF	splash10-06tv-4910000000-9d337d399fa4a37e3656	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 10V, Negative-QTOF	splash10-0002-0090000000-4efc65b5e7c177033f69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 20V, Negative-QTOF	splash10-0a4i-0090000000-6d15651eb5aeb5418e36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 40V, Negative-QTOF	splash10-052r-1940000000-5155cafb399e8c226f68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 10V, Negative-QTOF	splash10-0a4i-0190000000-1b8ff08f87a4ea77303a	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 20V, Negative-QTOF	splash10-0a4l-4190000000-b2758df5192b4dc07a42	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octoxynol-1 40V, Negative-QTOF	splash10-000i-0900000000-7cc4792bf62c5d197287	2021-10-19	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

FDB017724

KNApSAcK ID

Not Available

Chemspider ID

5388

KEGG Compound ID

C11623

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

rw1295661

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 ]

Enzymes

Enzyme Details

1. Acidic phospholipase A2 CTs-A2

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that shows a moderate inhibition of ADP-induced human platelet aggregation when tested on platelet rich plasma. Exhibits moderate hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: P0DJP9
Molecular weight:: 2671.15

Enzyme Details

2. Acidic phospholipase A2 Ts-A3

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that shows a moderate inhibition of ADP-induced human platelet aggregation when tested on platelet rich plasma. Exhibits high hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: Q6H3C9
Molecular weight:: 15547.725

Enzyme Details

3. Acidic phospholipase A2 CTs-A1

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that shows a moderate inhibition of ADP-induced human platelet aggregation when tested on platelet rich plasma. Exhibits moderate hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: P0DJP8
Molecular weight:: 2508.91

Enzyme Details

4. Acidic phospholipase A2 Ts-A5

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that shows a moderate inhibition of ADP-induced human platelet aggregation when tested on platelet rich plasma. Exhibits high hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: P0DJP7
Molecular weight:: 2651.09

Enzyme Details

5. Acidic phospholipase A2 Tgc-E6

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that inhibits the ADP-(IC(50)=272 nM) and collagen-induced (IC(50)=518 nM) human platelet aggregation in platelet rich plasma. Exhibits very high hydrolytic activities toward the synthetic lecithin, and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: A8E2V8
Molecular weight:: 15688.81

Enzyme Details

6. Basic phospholipase A2 Ts-G6D49

General function:: Not Available
Specific function:: Snake venom phospholipase A2 that induces fast and sustaining local edema a few hours after injection (5-10 ug) in the hind paw, and prolongs the coagulation time of human plasma. Exhibits moderate hydrolytic activities and prefers the zwitterionic micelles (dPPC with Triton X-100) to the anionic micelles (dPPC with deoxycholate). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: Q6H3C5
Molecular weight:: 13818.565

Enzyme Details

7. Acidic phospholipase A2 Omo-E6

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that inhibits the ADP- and collagen-induced human platelet aggregation (By similarity). Exhibits strong hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: P0DJJ7
Molecular weight:: 3262.8

Enzyme Details

8. Acidic phospholipase A2 Ts-A6

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that shows a moderate inhibition of ADP-induced human platelet aggregation when tested on platelet rich plasma. Exhibits high hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: Q6H3C8
Molecular weight:: 15706.615

Enzyme Details

9. Acidic phospholipase A2 Ts-A1

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that shows a moderate inhibition of ADP-induced human platelet aggregation when tested on platelet rich plasma. Exhibits high hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: Q6H3D0
Molecular weight:: 15533.445

Enzyme Details

10. Acidic phospholipase A2 CTs-A3

General function:: Not Available
Specific function:: Snake venom phospholipase A2 (PLA2) that shows a moderate inhibition of ADP-induced human platelet aggregation when tested on platelet rich plasma. Exhibits moderate hydrolytic activities and prefers the anionic micelles (dPPC with deoxycholate) to the zwitterionic micelles (dPPC with Triton X-100). PLA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: Not Available
Uniprot ID:: Q6H3C6
Molecular weight:: 13789.525

Showing metabocard for Octoxynol-1 (HMDB0259285)

MOL for HMDB0259285 (Octoxynol-1)

3D MOL for HMDB0259285 (Octoxynol-1)

3D SDF for HMDB0259285 (Octoxynol-1)

3D-SDF for HMDB0259285 (Octoxynol-1)

PDB for HMDB0259285 (Octoxynol-1)

3D PDB for HMDB0259285 (Octoxynol-1)

SMILES for HMDB0259285 (Octoxynol-1)

INCHI for HMDB0259285 (Octoxynol-1)

Structure for HMDB0259285 (Octoxynol-1)

3D Structure for HMDB0259285 (Octoxynol-1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes