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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:03:44 UTC

Update Date

2021-09-26 22:53:04 UTC

HMDB ID

HMDB0244942

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(Dodecyloxy)ethanol

Description

2-(Dodecyloxy)ethanol, also known as laureth or lauryl ethoxylate, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review a small amount of articles have been published on 2-(Dodecyloxy)ethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(dodecyloxy)ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(Dodecyloxy)ethanol 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

HMDB0244942
     RDKit          3D
2-(Dodecyloxy)ethanol
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.0353   -0.6460    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -0.3526   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.9522    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.7116    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.3151   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.0552   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.4226   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.5431   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    1.9763   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0604   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.4104    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    1.5888   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    1.0267    0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -0.3315    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -1.1130   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -2.4629    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -1.7010    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394   -0.4951   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790    0.0078    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    0.7323   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -0.8143   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -0.4162    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -2.0179    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.3856    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.1665    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -2.4007   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -0.8680   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -1.5460   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.4693    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.8882    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.9730   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.0031   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.0946    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    2.4196   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    2.5299    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.5588   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    3.1285   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.9307    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.3370    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.2397   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    2.6865   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.6224    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -0.6725    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608   -1.0192   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.8045   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -2.9899   -0.7402 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
M  END


  Mrv0541 04261312322D          

 16 15  0  0  0  0            999 V2000
   -5.5688    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    0.5893    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  13  14  15
M  SBL   1  2  12  15
M  SMT   1 n~9
M  SAP   1  1  13
M  SAP   1  1  15
M  SCL   1 CXN
M  SDS EXP  1   1
M  END
> <DATABASE_ID>
HMDB0244942

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3

> <INCHI_KEY>
SFNALCNOMXIBKG-UHFFFAOYSA-N

> <FORMULA>
C14H30O2

> <MOLECULAR_WEIGHT>
230.3868

> <EXACT_MASS>
230.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.242640621015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dodecyloxy)ethan-1-ol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.314895757666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121320154128156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457345645843434

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.9864

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laureth 4

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244942
     RDKit          3D
2-(Dodecyloxy)ethanol
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.0353   -0.6460    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -0.3526   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.9522    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.7116    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.3151   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.0552   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.4226   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.5431   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    1.9763   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0604   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.4104    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    1.5888   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    1.0267    0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -0.3315    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -1.1130   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -2.4629    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -1.7010    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394   -0.4951   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790    0.0078    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    0.7323   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -0.8143   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -0.4162    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -2.0179    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.3856    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.1665    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -2.4007   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -0.8680   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -1.5460   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.4693    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.8882    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.9730   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.0031   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.0946    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    2.4196   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    2.5299    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.5588   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    3.1285   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.9307    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.3370    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.2397   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    2.6865   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.6224    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -0.6725    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608   -1.0192   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.8045   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -2.9899   -0.7402 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
M  END

HEADER    PROTEIN                                 26-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-13         0                                  
HETATM    1  C   UNK     0     -10.395   0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.061   1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.728   0.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.394   1.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.060   0.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.727   1.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.393   0.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.059   1.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.274   0.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.608   1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.942   0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.275   1.100   0.000  0.00  0.00           C+0
HETATM   13  O   n~9     1       5.609   0.330   0.000  0.00  0.00           O+0
HETATM   14  C   n~9     1       6.943   1.100   0.000  0.00  0.00           C+0
HETATM   15  C   n~9     1       8.276   0.330   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.610   1.100   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0244942
HETATM    1  C1  UNL     1       7.035  -0.646   0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.577  -0.353  -0.057  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.770  -0.952   1.087  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.306  -0.712   0.916  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.763  -1.315  -0.361  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.281  -1.055  -0.505  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.970   0.423  -0.540  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.557   0.543  -0.688  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.977   1.976  -0.733  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.473   2.060  -0.893  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.236   1.410   0.228  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.715   1.589  -0.068  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.516   1.027   0.902  1.00  0.00           O  
HETATM   14  C13 UNL     1      -5.329  -0.331   1.059  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.616  -1.113  -0.200  1.00  0.00           C  
HETATM   16  O2  UNL     1      -5.397  -2.463   0.070  1.00  0.00           O  
HETATM   17  H1  UNL     1       7.174  -1.701   0.556  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.639  -0.495  -0.718  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.479   0.008   0.977  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.435   0.732  -0.017  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.311  -0.814  -1.027  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.097  -0.416   2.002  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.027  -2.018   1.247  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.148   0.386   0.854  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.775  -1.167   1.762  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.937  -2.401  -0.425  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.259  -0.868  -1.256  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.914  -1.546  -1.429  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.789  -1.469   0.388  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.214   0.888   0.436  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.502   0.973  -1.319  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.855   0.003  -1.584  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.983   0.095   0.255  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.529   2.420  -1.671  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.623   2.530   0.162  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.788   1.559  -1.850  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.784   3.129  -1.042  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.995   1.931   1.163  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.962   0.337   0.279  1.00  0.00           H  
HETATM   40  H24 UNL     1      -4.972   1.240  -1.084  1.00  0.00           H  
HETATM   41  H25 UNL     1      -4.899   2.687  -0.057  1.00  0.00           H  
HETATM   42  H26 UNL     1      -4.349  -0.622   1.436  1.00  0.00           H  
HETATM   43  H27 UNL     1      -6.081  -0.672   1.816  1.00  0.00           H  
HETATM   44  H28 UNL     1      -6.661  -1.019  -0.534  1.00  0.00           H  
HETATM   45  H29 UNL     1      -4.903  -0.805  -0.997  1.00  0.00           H  
HETATM   46  H30 UNL     1      -5.204  -2.990  -0.740  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   46
END

HMDB0244942
     RDKit          3D
2-(Dodecyloxy)ethanol
 46 45  0  0  0  0  0  0  0  0999 V2000
    7.0353   -0.6460    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -0.3526   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.9522    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.7116    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -1.3151   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -1.0552   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.4226   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.5431   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    1.9763   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0604   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    1.4104    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    1.5888   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157    1.0267    0.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -0.3315    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -1.1130   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -2.4629    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735   -1.7010    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6394   -0.4951   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790    0.0078    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    0.7323   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -0.8143   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -0.4162    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -2.0179    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.3856    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.1665    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -2.4007   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591   -0.8680   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -1.5460   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.4693    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.8882    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.9730   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.0031   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.0946    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    2.4196   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    2.5299    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.5588   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    3.1285   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.9307    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.3370    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.2397   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    2.6865   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.6224    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -0.6725    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608   -1.0192   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -0.8045   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038   -2.9899   -0.7402 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxyethyl lauryl ether	ChEBI
Ethylene glycol mono-N-dodecyl ether	ChEBI
Ethylene glycol monolauryl ether	ChEBI
Lauryl ethoxylate	ChEBI
Lauryl monoethoxylate	ChEBI
Asclera	Kegg
Aethoxysklerol	Kegg
Varithena	Kegg
Lauryl ethoxylic acid	Generator
Lauryl monoethoxylic acid	Generator
Brij-30	HMDB
Ether, polyoxyethylene lauryl	HMDB
Ether, polyoxyethylene-4-dodecyl	HMDB
Laureth	HMDB
Lauryl ether, tetraethyleneglycol	HMDB
Monododecyl ether, nonaethyleneglycol	HMDB
Monoether, dodecyl ethyleneglycol	HMDB
Nonaethyleneglycol monododecyl ethers	HMDB
Polidocanols	HMDB
Lubrol-PX	HMDB
Polyethylene glycol-7-lauryl ether	HMDB
Tetraethylene glycol dodecyl ether	HMDB
Brij30	HMDB
Dodecyl ethyleneglycol monoethers	HMDB
Ether, polyethylene glycol-7-lauryl	HMDB
Ether, polyoxyethylene 9-lauryl	HMDB
Laureth 1	HMDB
Laureth 7	HMDB
Laureths	HMDB
Lubrol PX	HMDB
Polyethylene glycol-7-lauryl ethers	HMDB
Polyoxyethylene 4 dodecyl ether	HMDB
Polyoxyethylene 9 lauryl ether	HMDB
Polyoxyethylene 9-lauryl ethers	HMDB
Polyoxyethylenedodecyl ethers	HMDB
alpha-Dodecyl-omega-hydroxypoly(oxy-1,2Ethanediyl)	HMDB
Atossisclerol	HMDB
Atoxysclerol	HMDB
Ethoxysclerol	HMDB
Laureth-1	HMDB
Laureth-4	HMDB
Lauromacrogol	HMDB
Polyoxyethylene 9-lauryl ether	HMDB
Polyoxyethylene-4-dodecyl ether	HMDB
Brij 30	HMDB
Ether, tetraethyleneglycol lauryl	HMDB
Laureth 4	HMDB
Polyethylene glycol 7 lauryl ether	HMDB
Polyoxyethylene lauryl ethers	HMDB
Tetraethyleneglycol lauryl ethers	HMDB
Aethoxysclerol	HMDB
Aetoxisclerol	HMDB
Laureth 9	HMDB
Laureth-9	HMDB
Lauromacrogol 400	HMDB
Lauromacrogols	HMDB
Lubrol 12a9	HMDB
Nonaethylene glycol monododecyl ether	HMDB
Nonaethyleneglycol monododecyl ether	HMDB
Polidocanol	HMDB
Polyethylene glycol monododecyl ether	HMDB
Polyoxyethylene lauryl ether	HMDB
Polyoxyethylenedodecyl ether	HMDB
Tetraethyleneglycol lauryl ether	HMDB
Ether, nonaethyleneglycol monododecyl	HMDB
Ethyleneglycol monoether, dodecyl	HMDB
Dodecyl ethyleneglycol monoether	HMDB
Hydroxypolyethoxydodecane	HMDB
Laureth-7	HMDB
Polyoxyethylene(4) lauryl ether	HMDB
Thesit	HMDB

Chemical Formula

C₁₄H₃₀O₂

Average Molecular Weight

230.3868

Monoisotopic Molecular Weight

230.224580204

IUPAC Name

2-(dodecyloxy)ethan-1-ol

Traditional Name

laureth 4

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOCCO

InChI Identifier

InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3

InChI Key

SFNALCNOMXIBKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:78770 )
hydroxyether (CHEBI:78770 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.15	ALOGPS
logP	4.31	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	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	13	ChemAxon
Refractivity	69.99 m³·mol⁻¹	ChemAxon
Polarizability	31.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	157.523	30932474
DeepCCS	[M-H]-	153.503	30932474
DeepCCS	[M-2H]-	191.113	30932474
DeepCCS	[M+Na]+	166.777	30932474
AllCCS	[M+H]+	160.6	32859911
AllCCS	[M+H-H2O]+	157.3	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.6	32859911
AllCCS	[M-H]-	164.3	32859911
AllCCS	[M+Na-2H]-	165.6	32859911
AllCCS	[M+HCOO]-	167.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Dodecyloxy)ethanol	CCCCCCCCCCCCOCCO	2267.4	Standard polar	33892256
2-(Dodecyloxy)ethanol	CCCCCCCCCCCCOCCO	1705.5	Standard non polar	33892256
2-(Dodecyloxy)ethanol	CCCCCCCCCCCCOCCO	1772.8	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 - 2-(Dodecyloxy)ethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9500000000-89f3dd7323b7e68d7bd0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Dodecyloxy)ethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Dodecyloxy)ethanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Dodecyloxy)ethanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 10V, Positive-QTOF	splash10-001i-1390000000-9f0d54411868c45e3401	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 20V, Positive-QTOF	splash10-0159-6930000000-c365fb9b89e7f44d1aa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 40V, Positive-QTOF	splash10-05mp-9300000000-ac7bb5c4060ae0caa1c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 10V, Negative-QTOF	splash10-004i-1190000000-886bf55c3c6a26580745	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 20V, Negative-QTOF	splash10-01t9-7590000000-c2c667b428e31195a113	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 40V, Negative-QTOF	splash10-01ox-9300000000-e6ef6704a2c4171c6908	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 10V, Positive-QTOF	splash10-001j-9150000000-8db0defa84283c2e9eaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 20V, Positive-QTOF	splash10-0a4j-9000000000-171be94081356db3eb10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 40V, Positive-QTOF	splash10-052g-9000000000-d04fd2aacb1a9e0a40a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 10V, Negative-QTOF	splash10-0bvr-9350000000-c635e287155a5cbaf33b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 20V, Negative-QTOF	splash10-06vi-9040000000-9d7fcfe9066c007d5f0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Dodecyloxy)ethanol 40V, Negative-QTOF	splash10-0a4l-9000000000-2880a67b0a116dd28688	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

23140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24750

PDB ID

Not Available

ChEBI ID

78770

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1098281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-(Dodecyloxy)ethanol (HMDB0244942)

MOL for HMDB0244942 (2-(Dodecyloxy)ethanol)

3D MOL for HMDB0244942 (2-(Dodecyloxy)ethanol)

3D SDF for HMDB0244942 (2-(Dodecyloxy)ethanol)

3D-SDF for HMDB0244942 (2-(Dodecyloxy)ethanol)

PDB for HMDB0244942 (2-(Dodecyloxy)ethanol)

3D PDB for HMDB0244942 (2-(Dodecyloxy)ethanol)

SMILES for HMDB0244942 (2-(Dodecyloxy)ethanol)

INCHI for HMDB0244942 (2-(Dodecyloxy)ethanol)

Structure for HMDB0244942 (2-(Dodecyloxy)ethanol)

3D Structure for HMDB0244942 (2-(Dodecyloxy)ethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra