NP-MRD: Showing NP-Card for Polyoxyethylene 23 lauryl ether (NP0002897)

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Record Information

Version

1.0

Created at

2020-11-23 19:43:05 UTC

Updated at

2021-08-19 23:59:30 UTC

NP-MRD ID

NP0002897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyoxyethylene 23 lauryl ether

Provided By

BMRB

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. It was first documented in 2005 (PMID: 15779945). Based on a literature review a small amount of articles have been published on 2-(Dodecyloxy)ethanol (PMID: 17984079) (PMID: 32681223) (PMID: 31557052) (PMID: 27403600).

Structure

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


     RDKit          2D

 46 45  0  0  0  0  0  0  0  0999 V2000
   10.2165   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011    1.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5718   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4425   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3132   -2.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -2.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    0.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7097   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5801   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    1.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    1.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -1.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -1.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    1.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -1.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    1.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    2.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3513   -0.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646    2.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932    0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504   -0.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6639   -0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2211   -2.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8063   -2.3562    0.0000 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  6
  1 18  1  0
  1 19  1  0
  2 20  1  6
  2 21  1  0
  3 22  1  1
  3 23  1  0
  4 24  1  1
  4 25  1  0
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  8 32  1  1
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  9 35  1  0
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 11 38  1  1
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 12 40  1  1
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 14 42  1  6
 14 43  1  0
 15 44  1  6
 15 45  1  0
 16 46  1  0
M  END

NP0002897
     RDKit          3D

 46 45  0  0  0  0  0  0  0  0999 V2000
    4.4920    2.8463    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    1.6264    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    0.4213    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.7306    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -2.0139    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.8340   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -1.4219   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.4108   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.9571   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.6489    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -0.2319    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.0769   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.2969   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    1.4998    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469    1.8815    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    3.0998    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    3.1197   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    3.6693    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    2.6930    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.3255    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    1.8116    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.6446   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.1822   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.4413    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.8550    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -2.7930    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.3513   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -2.7739   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -1.0687   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.4293   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.2095   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -3.3812   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -2.5882    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.8937   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -2.7540    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.7555    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.1636   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.9324    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7909    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.0278   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.7245   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    1.3494    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    2.3479   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8172    1.1459    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.9474   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248    2.9932    1.7445 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
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  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
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  8 33  1  0
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  9 35  1  0
 10 36  1  0
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 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


     RDKit          2D

 46 45  0  0  0  0  0  0  0  0999 V2000
   10.2165   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011    1.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5718   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4425   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3132   -2.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -2.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    0.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7097   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5801   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667    1.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    1.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -1.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1006   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -1.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    1.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784    2.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3513   -0.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646    2.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932    0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3504   -0.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6639   -0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2211   -2.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8063   -2.3562    0.0000 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  6
  1 18  1  0
  1 19  1  0
  2 20  1  6
  2 21  1  0
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  3 23  1  0
  4 24  1  1
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  7 30  1  6
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  8 32  1  1
  8 33  1  0
  9 34  1  6
  9 35  1  0
 10 36  1  6
 10 37  1  0
 11 38  1  1
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 12 40  1  1
 12 41  1  0
 14 42  1  6
 14 43  1  0
 15 44  1  6
 15 45  1  0
 16 46  1  0
M  END
> <DATABASE_ID>
NP0002897

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

NP0002897
     RDKit          3D

 46 45  0  0  0  0  0  0  0  0999 V2000
    4.4920    2.8463    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    1.6264    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    0.4213    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.7306    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -2.0139    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.8340   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -1.4219   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.4108   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.9571   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.6489    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -0.2319    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.0769   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.2969   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    1.4998    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469    1.8815    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    3.0998    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    3.1197   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    3.6693    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    2.6930    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.3255    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    1.8116    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.6446   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.1822   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.4413    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.8550    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -2.7930    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.3513   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -2.7739   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -1.0687   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.4293   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.2095   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -3.3812   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -2.5882    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.8937   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -2.7540    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.7555    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.1636   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.9324    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7909    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.0278   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.7245   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    1.3494    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    2.3479   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8172    1.1459    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.9474   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248    2.9932    1.7445 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    NP0002897
HETATM    1  C1  UNL     1       4.492   2.846   0.412  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.850   1.626   1.029  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.960   0.421   0.095  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.293  -0.731   0.806  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.315  -2.014   0.012  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.613  -1.834  -1.299  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.192  -1.422  -1.090  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.388  -2.411  -0.311  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.039  -1.957  -0.187  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.150  -0.649   0.528  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.611  -0.232   0.682  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.277  -0.077  -0.660  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.601   0.297  -0.558  1.00  0.00           O  
HETATM   14  C13 UNL     1      -4.772   1.500   0.087  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.247   1.881   0.158  1.00  0.00           C  
HETATM   16  O2  UNL     1      -6.308   3.100   0.821  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.892   3.120  -0.472  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.382   3.669   1.147  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.550   2.693   0.209  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.329   1.325   1.983  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.767   1.812   1.174  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.493   0.645  -0.887  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.031   0.182  -0.093  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.265  -0.441   1.094  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.862  -0.855   1.773  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.796  -2.793   0.600  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.374  -2.351  -0.161  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.678  -2.774  -1.903  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.161  -1.069  -1.922  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.132  -0.429  -0.562  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.746  -1.210  -2.094  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.407  -3.381  -0.857  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.843  -2.588   0.705  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.431  -1.894  -1.236  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.568  -2.754   0.380  1.00  0.00           H  
HETATM   36  H20 UNL     1      -0.707  -0.755   1.533  1.00  0.00           H  
HETATM   37  H21 UNL     1      -0.616   0.164  -0.046  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.146  -0.932   1.323  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.546   0.791   1.148  1.00  0.00           H  
HETATM   40  H24 UNL     1      -3.241  -1.028  -1.244  1.00  0.00           H  
HETATM   41  H25 UNL     1      -2.696   0.725  -1.198  1.00  0.00           H  
HETATM   42  H26 UNL     1      -4.471   1.349   1.161  1.00  0.00           H  
HETATM   43  H27 UNL     1      -4.244   2.348  -0.363  1.00  0.00           H  
HETATM   44  H28 UNL     1      -6.817   1.146   0.768  1.00  0.00           H  
HETATM   45  H29 UNL     1      -6.696   1.947  -0.847  1.00  0.00           H  
HETATM   46  H30 UNL     1      -6.625   2.993   1.745  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

NP0002897
     RDKit          3D

46 45  0  0  0  0  0  0  0  0999 V2000
    4.4920    2.8463    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    1.6264    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    0.4213    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -0.7306    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -2.0139    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.8340   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -1.4219   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.4108   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.9571   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.6489    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -0.2319    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -0.0769   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.2969   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    1.4998    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2469    1.8815    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    3.0998    0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    3.1197   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    3.6693    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    2.6930    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.3255    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    1.8116    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.6446   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    0.1822   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.4413    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.8550    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -2.7930    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.3513   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -2.7739   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -1.0687   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.4293   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.2095   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -3.3812   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -2.5882    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -1.8937   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -2.7540    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.7555    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.1636   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.9324    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.7909    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.0278   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.7245   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    1.3494    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    2.3479   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8172    1.1459    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6959    1.9474   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248    2.9932    1.7445 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

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 Mass

230.3868 Da

Monoisotopic Mass

230.22458 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	615.00 to 616.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7.32 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.029 (est)	The Good Scents Company Information System

Predicted 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

External Links

HMDB ID

HMDB0244942

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

PDB ID

Not Available

ChEBI ID

78770

Good Scents ID

rw1098281

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
Wooding M, Rohwer ER, Naude Y: Chemical profiling of the human skin surface for malaria vector control via a non-invasive sorptive sampler with GCxGC-TOFMS. Anal Bioanal Chem. 2020 Sep;412(23):5759-5777. doi: 10.1007/s00216-020-02799-y. Epub 2020 Jul 18. [PubMed:32681223 ]
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 ]
Kim J, Lee SM, Park CG: Bursaphelenchus xylophilus is killed by homologues of 2-(1-undecyloxy)-1-ethanol. Sci Rep. 2016 Jul 11;6:29300. doi: 10.1038/srep29300. [PubMed:27403600 ]
Miljanic S, Frkanec L, Meic Z, Zinic M: Photoinduced gelation by stilbene oxalyl amide compounds. Langmuir. 2005 Mar 29;21(7):2754-60. doi: 10.1021/la047183d. [PubMed:15779945 ]

Showing NP-Card for Polyoxyethylene 23 lauryl ether (NP0002897)

MOL for NP0002897 (Polyoxyethylene 23 lauryl ether)

3D MOL for NP0002897 (Polyoxyethylene 23 lauryl ether)

3D SDF for NP0002897 (Polyoxyethylene 23 lauryl ether)

3D-SDF for NP0002897 (Polyoxyethylene 23 lauryl ether)

PDB for NP0002897 (Polyoxyethylene 23 lauryl ether)

3D PDB for NP0002897 (Polyoxyethylene 23 lauryl ether)

SMILES for NP0002897 (Polyoxyethylene 23 lauryl ether)

INCHI for NP0002897 (Polyoxyethylene 23 lauryl ether)

Structure for NP0002897 (Polyoxyethylene 23 lauryl ether)

3D Structure for NP0002897 (Polyoxyethylene 23 lauryl ether)