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Showing metabocard for Dihexyl ether (HMDB0251286)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:37:15 UTC
Update Date2021-09-26 23:03:12 UTC
HMDB IDHMDB0251286
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihexyl ether
Description1-(hexyloxy)hexane 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 very few articles have been published on 1-(hexyloxy)hexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihexyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihexyl ether 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251286 (Dihexyl ether)


  Mrv1652309112110372D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   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
M  END
Download

3D MOL for HMDB0251286 (Dihexyl ether)

HMDB0251286
     RDKit          3D
Dihexyl ether
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.5411    1.3517   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    0.9157   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.2596   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    0.1482    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.9773    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.4798    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.4932    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.9614    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    0.1904    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.2130   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    1.0145   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.7165   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.3508   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.5105   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.9888   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    1.9909    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    1.7853   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    0.6323   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -0.5418   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -1.1123   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.0425    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.5086    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -1.8310    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -0.7403    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -1.8257   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -2.3238    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.8118    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -1.3266   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    1.0357   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.5642    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.5762   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -0.9906    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    1.4314    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    1.7765   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.4114   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    1.6468   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -0.0745   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338   -1.3119   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -0.4605    0.7350 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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END
Download

3D SDF for HMDB0251286 (Dihexyl ether)


  Mrv1652309112110372D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   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
M  END
> <DATABASE_ID>
HMDB0251286

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
BPIUIOXAFBGMNB-UHFFFAOYSA-N

> <FORMULA>
C12H26O

> <MOLECULAR_WEIGHT>
186.339

> <EXACT_MASS>
186.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9797175194979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(hexyloxy)hexane

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.550622124333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122647426098558

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
59.1637

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-N-hexyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251286 (Dihexyl ether)

HMDB0251286
     RDKit          3D
Dihexyl ether
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.5411    1.3517   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095    0.9157   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.2596   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    0.1482    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.9773    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.4798    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -0.4932    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.9614    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    0.1904    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.2130   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267    1.0145   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.7165   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9869   -0.3508   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.5105   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.9888   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    1.9909    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    1.7853   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    0.6323   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -0.5418   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -1.1123   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.0425    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.5086    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -1.8310    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -0.7403    2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -1.8257   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -2.3238    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.8118    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -1.3266   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    1.0357   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497    0.5642    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -0.5762   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -0.9906    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    1.4314    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    1.7765   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.4114   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    1.6468   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751   -0.0745   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338   -1.3119   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263   -0.4605    0.7350 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
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END
Download

PDB for HMDB0251286 (Dihexyl ether)

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      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.218   7.438   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0251286 (Dihexyl ether)

COMPND    HMDB0251286
HETATM    1  C1  UNL     1       5.541   1.352  -0.485  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.309   0.916  -1.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.660  -0.260  -0.505  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.279   0.148   0.896  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.634  -0.977   1.653  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.383  -1.480   1.017  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.402  -0.493   0.899  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.751  -0.961   0.311  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.731   0.190   0.238  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.038  -0.213  -0.393  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.927   1.015  -0.408  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.270   0.716  -1.024  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.987  -0.351  -0.262  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.185   0.511  -0.175  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.157   1.989  -1.174  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.216   1.991   0.373  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.598   1.785  -1.242  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.523   0.632  -2.260  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.744  -0.542  -1.094  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.338  -1.112  -0.541  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.597   1.043   0.827  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.204   0.509   1.383  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.373  -1.831   1.616  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.450  -0.740   2.705  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.613  -1.826  -0.010  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.929  -2.324   1.600  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.220  -1.812   0.847  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.578  -1.327  -0.740  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.332   1.036  -0.344  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.950   0.564   1.250  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.896  -0.576  -1.441  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.570  -0.991   0.197  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.995   1.431   0.607  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.410   1.777  -1.037  1.00  0.00           H  
HETATM   35  H22 UNL     1      -5.077   0.411  -2.078  1.00  0.00           H  
HETATM   36  H23 UNL     1      -5.867   1.647  -0.994  1.00  0.00           H  
HETATM   37  H24 UNL     1      -7.075  -0.075  -0.176  1.00  0.00           H  
HETATM   38  H25 UNL     1      -5.934  -1.312  -0.809  1.00  0.00           H  
HETATM   39  H26 UNL     1      -5.526  -0.461   0.735  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   37   38   39
END
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SMILES for HMDB0251286 (Dihexyl ether)

CCCCCCOCCCCCC
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INCHI for HMDB0251286 (Dihexyl ether)

InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H26O
Average Molecular Weight186.339
Monoisotopic Molecular Weight186.198365457
IUPAC Name1-(hexyloxy)hexane
Traditional Namedi-N-hexyl ether
CAS Registry NumberNot Available
SMILES
CCCCCCOCCCCCC
InChI Identifier
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
InChI KeyBPIUIOXAFBGMNB-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.22ALOGPS
logP4.55ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity59.16 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+153.1330932474
DeepCCS[M-H]-149.94930932474
DeepCCS[M-2H]-186.98930932474
DeepCCS[M+Na]+162.50530932474
AllCCS[M+H]+151.432859911
AllCCS[M+H-H2O]+147.932859911
AllCCS[M+NH4]+154.732859911
AllCCS[M+Na]+155.632859911
AllCCS[M-H]-151.932859911
AllCCS[M+Na-2H]-153.632859911
AllCCS[M+HCOO]-155.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihexyl etherCCCCCCOCCCCCC1365.8Standard polar33892256
Dihexyl etherCCCCCCOCCCCCC1290.1Standard non polar33892256
Dihexyl etherCCCCCCOCCCCCC1248.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihexyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-9300000000-0e06be71f4ecf1b6dbd62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihexyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihexyl ether 10V, Positive-QTOFsplash10-052u-9100000000-f72f58b9a17fe5c886fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihexyl ether 20V, Positive-QTOFsplash10-000i-9000000000-a3de29d2fcacef44ace22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihexyl ether 40V, Positive-QTOFsplash10-052f-9000000000-4554b20153ca63b1a3d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihexyl ether 10V, Negative-QTOFsplash10-000i-1900000000-2d1289972c4a05b3a3dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihexyl ether 20V, Negative-QTOFsplash10-0uds-3900000000-d27de1e47b7f99f8c65b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihexyl ether 40V, Negative-QTOFsplash10-052b-9000000000-78d9a6af3626bb84c8522021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]