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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:04:10 UTC

Update Date

2021-09-26 22:53:04 UTC

HMDB ID

HMDB0244950

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(Nonylphenoxy)ethanol

Description

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

HMDB0244950
     RDKit          3D
2-(Nonylphenoxy)ethanol
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.1930   -2.1018   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -2.5883   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -1.4174    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.7240   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.5865   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -2.2979   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.7647   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -0.8005   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    0.5840   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    1.1112    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.1802    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.6856    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    2.1258    2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    2.0482    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.5630    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.4557   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    1.8639    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    3.3524    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    3.6086    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -2.6558   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -1.0176   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -2.2617   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -3.3289   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -3.0313    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.7164    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -1.7965    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    0.2814   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.5158   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.0525   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.4024   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -3.0544   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -3.0708   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.3828    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.6649   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.1193   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -0.7504   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.6549   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    1.2176   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8334    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.7199    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    2.5225    3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.3778    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    1.3944    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    1.5612   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.8211    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    3.8043   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    3.3353    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
M  END


  Mrv1652309112100042D          

 19 19  0  0  0  0            999 V2000
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244950

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1=CC=CC=C1OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)19-15-14-18/h9-10,12-13,18H,2-8,11,14-15H2,1H3

> <INCHI_KEY>
IEORSVTYLWZQJQ-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.276269790331334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.195443247666668

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10215401780098

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541178326138507

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
80.6627

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-nonylphenoxy)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244950
     RDKit          3D
2-(Nonylphenoxy)ethanol
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.1930   -2.1018   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -2.5883   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -1.4174    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.7240   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.5865   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -2.2979   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.7647   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -0.8005   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    0.5840   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    1.1112    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.1802    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.6856    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    2.1258    2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    2.0482    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.5630    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.4557   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    1.8639    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    3.3524    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    3.6086    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -2.6558   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -1.0176   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -2.2617   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -3.3289   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -3.0313    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.7164    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -1.7965    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    0.2814   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.5158   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.0525   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.4024   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -3.0544   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -3.0708   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.3828    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.6649   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.1193   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -0.7504   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.6549   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    1.2176   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8334    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.7199    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    2.5225    3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.3778    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    1.3944    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    1.5612   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.8211    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    3.8043   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    3.3353    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0244950
HETATM    1  C1  UNL     1       5.193  -2.102  -1.631  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.235  -2.588  -0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.439  -1.417   0.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.647  -0.724  -1.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.667  -1.586  -1.771  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.623  -2.298  -1.082  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.487  -1.765  -0.291  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.414  -0.801  -0.935  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.837   0.584  -1.039  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.833   1.111   0.371  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.221   1.180   1.209  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.106   1.686   2.520  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.111   2.126   2.980  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.190   2.048   2.107  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.107   1.563   0.826  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.119   1.456  -0.078  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.422   1.864   0.144  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.578   3.352   0.312  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.942   3.609   0.536  1.00  0.00           O  
HETATM   20  H1  UNL     1       6.160  -2.656  -1.567  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.407  -1.018  -1.502  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.778  -2.262  -2.638  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.505  -3.329  -0.938  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.808  -3.031   0.244  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.188  -0.716   0.416  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.831  -1.796   0.822  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.351   0.281  -0.815  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.473  -0.516  -1.899  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.265  -1.053  -2.690  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.307  -2.402  -2.303  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.146  -3.054  -1.816  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.135  -3.071  -0.362  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.170  -1.383   0.724  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.126  -2.665  -0.005  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.744  -1.119  -1.954  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.345  -0.750  -0.296  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.135   0.655  -1.510  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.554   1.218  -1.622  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.185   0.833   0.879  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.975   1.720   3.146  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.263   2.523   3.972  1.00  0.00           H  
HETATM   42  H23 UNL     1      -3.142   2.378   2.521  1.00  0.00           H  
HETATM   43  H24 UNL     1      -4.853   1.394   1.088  1.00  0.00           H  
HETATM   44  H25 UNL     1      -5.116   1.561  -0.683  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.972   3.821   1.068  1.00  0.00           H  
HETATM   46  H27 UNL     1      -4.351   3.804  -0.696  1.00  0.00           H  
HETATM   47  H28 UNL     1      -6.102   3.335   1.473  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   11   15
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16
CONECT   16   17
CONECT   17   18   43   44
CONECT   18   19   45   46
CONECT   19   47
END

HMDB0244950
     RDKit          3D
2-(Nonylphenoxy)ethanol
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.1930   -2.1018   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -2.5883   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -1.4174    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -0.7240   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.5865   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -2.2979   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.7647   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -0.8005   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    0.5840   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    1.1112    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.1802    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.6856    2.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    2.1258    2.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    2.0482    2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.5630    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    1.4557   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    1.8639    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    3.3524    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    3.6086    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600   -2.6558   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -1.0176   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783   -2.2617   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -3.3289   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -3.0313    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -0.7164    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -1.7965    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    0.2814   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.5158   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.0525   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -2.4024   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -3.0544   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -3.0708   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.3828    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.6649   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -1.1193   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -0.7504   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.6549   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    1.2176   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.8334    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.7199    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    2.5225    3.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    2.3778    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529    1.3944    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    1.5612   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    3.8211    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511    3.8043   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    3.3353    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Marlophen 89	MeSH
Nonylphenol ethoxyacetic acid	MeSH
Nonylphenol ethoxylate	MeSH
Nonylphenolethoxylate	MeSH
Nonylphenolpolyglycol ether	MeSH
Teric N	MeSH
Terics	MeSH

Chemical Formula

C₁₇H₂₈O₂

Average Molecular Weight

264.409

Monoisotopic Molecular Weight

264.208930142

IUPAC Name

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

Traditional Name

2-(2-nonylphenoxy)ethanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1=CC=CC=C1OCCO

InChI Identifier

InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)19-15-14-18/h9-10,12-13,18H,2-8,11,14-15H2,1H3

InChI Key

IEORSVTYLWZQJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	5.52	ALOGPS
logP	5.2	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	80.66 m³·mol⁻¹	ChemAxon
Polarizability	33.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	164.061	30932474
DeepCCS	[M-H]-	160.185	30932474
DeepCCS	[M-2H]-	197.626	30932474
DeepCCS	[M+Na]+	173.292	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.5	32859911
AllCCS	[M+NH4]+	171.0	32859911
AllCCS	[M+Na]+	171.9	32859911
AllCCS	[M-H]-	172.7	32859911
AllCCS	[M+Na-2H]-	173.6	32859911
AllCCS	[M+HCOO]-	174.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(Nonylphenoxy)ethanol	CCCCCCCCCC1=CC=CC=C1OCCO	2694.1	Standard polar	33892256
2-(Nonylphenoxy)ethanol	CCCCCCCCCC1=CC=CC=C1OCCO	2075.3	Standard non polar	33892256
2-(Nonylphenoxy)ethanol	CCCCCCCCCC1=CC=CC=C1OCCO	2073.8	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-(Nonylphenoxy)ethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9420000000-4f606d34f14ed52a7192	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Nonylphenoxy)ethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(Nonylphenoxy)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-(Nonylphenoxy)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-(Nonylphenoxy)ethanol 10V, Positive-QTOF	splash10-01ba-3290000000-af9f94a73bfcaa794390	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Nonylphenoxy)ethanol 20V, Positive-QTOF	splash10-05nb-9210000000-cc1c659e7474164f7e66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Nonylphenoxy)ethanol 40V, Positive-QTOF	splash10-053u-9100000000-9416a2e51d1fda703a29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Nonylphenoxy)ethanol 10V, Negative-QTOF	splash10-03di-1090000000-d4304c6cf837a01d00c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Nonylphenoxy)ethanol 20V, Negative-QTOF	splash10-014i-5290000000-0fb0838fa7c402fab749	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(Nonylphenoxy)ethanol 40V, Negative-QTOF	splash10-0297-2900000000-48437b2c3dd5f2a1b044	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

149575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-(Nonylphenoxy)ethanol (HMDB0244950)

MOL for HMDB0244950 (2-(Nonylphenoxy)ethanol)

3D MOL for HMDB0244950 (2-(Nonylphenoxy)ethanol)

3D SDF for HMDB0244950 (2-(Nonylphenoxy)ethanol)

3D-SDF for HMDB0244950 (2-(Nonylphenoxy)ethanol)

PDB for HMDB0244950 (2-(Nonylphenoxy)ethanol)

3D PDB for HMDB0244950 (2-(Nonylphenoxy)ethanol)

SMILES for HMDB0244950 (2-(Nonylphenoxy)ethanol)

INCHI for HMDB0244950 (2-(Nonylphenoxy)ethanol)

Structure for HMDB0244950 (2-(Nonylphenoxy)ethanol)

3D Structure for HMDB0244950 (2-(Nonylphenoxy)ethanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra