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Showing metabocard for Ethylene glycol diglycidyl ether (HMDB0252071)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:44:54 UTC
Update Date2021-09-26 23:04:26 UTC
HMDB IDHMDB0252071
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylene glycol diglycidyl ether
DescriptionEthylene glycol diglycidyl ether, also known as bis(1,2-epoxypropylether)ethanediol, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Based on a literature review a significant number of articles have been published on Ethylene glycol diglycidyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylene glycol diglycidyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylene glycol diglycidyl 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252071 (Ethylene glycol diglycidyl ether)

  Mrv1572004221604322D          

 12 13  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
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3D MOL for HMDB0252071 (Ethylene glycol diglycidyl ether)

HMDB0252071
     RDKit          3D
Ethylene glycol diglycidyl ether
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.4378   -0.6287    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.6180    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.5054    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.4266    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -0.3257    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -0.0845   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.0620    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.5422    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -0.2310   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -0.2011   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.9919   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    0.7133    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -1.5383    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.8702    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3936    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    1.0410   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -1.4369    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -0.2314   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.4835    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -0.1806   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.1878   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.1019   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    0.6517   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.1754   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190    0.8661   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.8029   -0.9894 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
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  5  1  0
 12 10  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0252071 (Ethylene glycol diglycidyl ether)

  Mrv1572004221604322D          

 12 13  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252071

> <DATABASE_NAME>
hmdb

> <SMILES>
C(COCC1CO1)OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2

> <INCHI_KEY>
AOBIOSPNXBMOAT-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.196

> <EXACT_MASS>
174.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.64770079946352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(oxiran-2-yl)methoxy]ethoxy}methyl)oxirane

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.2398928366666669

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.574018177386479

> <JCHEM_POLAR_SURFACE_AREA>
43.52

> <JCHEM_REFRACTIVITY>
41.545400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(oxiran-2-ylmethoxy)ethoxy]methyl}oxirane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252071 (Ethylene glycol diglycidyl ether)

HMDB0252071
     RDKit          3D
Ethylene glycol diglycidyl ether
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.4378   -0.6287    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.6180    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.5054    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.4266    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -0.3257    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -0.0845   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.0620    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.5422    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -0.2310   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -0.2011   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    0.9919   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    0.7133    0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -1.5383    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.8702    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    1.3936    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    1.0410   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270   -1.4369    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -0.2314   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.4835    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -0.1806   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -0.1878   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.1019   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    0.6517   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.1754   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190    0.8661   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.8029   -0.9894 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
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7  5  1  0
 12 10  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0252071 (Ethylene glycol diglycidyl ether)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.852   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.564   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.645   1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.082  -0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   10                                                       
CONECT    3    7    9                                                       
CONECT    4    8   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    3    5   11                                                  
CONECT    8    4    6   12                                                  
CONECT    9    1    3                                                       
CONECT   10    2    4                                                       
CONECT   11    5    7                                                       
CONECT   12    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0252071 (Ethylene glycol diglycidyl ether)

COMPND    HMDB0252071
HETATM    1  C1  UNL     1      -0.438  -0.629   1.116  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.306   0.618   0.787  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.656   0.505   0.906  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.288  -0.427   0.115  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.764  -0.326   0.433  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.780  -0.085  -0.516  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.193   1.062   0.110  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.803  -0.542   1.009  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.311  -0.231  -0.219  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.827  -0.201  -0.083  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.583   0.992  -0.542  1.00  0.00           C  
HETATM   12  O4  UNL     1      -4.374   0.713   0.824  1.00  0.00           O  
HETATM   13  H1  UNL     1      -0.052  -1.538   0.570  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.227  -0.870   2.199  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.017   1.394   1.544  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.010   1.041  -0.212  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.927  -1.437   0.352  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.180  -0.231  -0.969  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.999  -0.484   1.505  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.627  -0.181  -1.608  1.00  0.00           H  
HETATM   21  H9  UNL     1       5.839  -0.188  -0.224  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.096  -1.102  -0.906  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.924   0.652  -0.721  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.316  -1.175  -0.073  1.00  0.00           H  
HETATM   25  H13 UNL     1      -5.619   0.866  -0.885  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.964   1.803  -0.989  1.00  0.00           H  
CONECT    1    2    8   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5   17   18
CONECT    5    6    7   19
CONECT    6    7   20   21
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   11   12   24
CONECT   11   12   25   26
END
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SMILES for HMDB0252071 (Ethylene glycol diglycidyl ether)

C(COCC1CO1)OCC1CO1
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INCHI for HMDB0252071 (Ethylene glycol diglycidyl ether)

InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Bis(1,2-epoxypropylether)ethanediolMeSH
Denacol ex 810MeSH
Denacol ex-810MeSH
EGDGEMeSH
PEODGE polymerMeSH
Quetol 651MeSH
Ethylene glycol diglycidyl etherMeSH
Poly(ethylene glycol) diglycidyl etherMeSH
Poly(ethylene oxide) diglycidyl etherMeSH
Chemical FormulaC8H14O4
Average Molecular Weight174.196
Monoisotopic Molecular Weight174.089208931
IUPAC Name2-({2-[(oxiran-2-yl)methoxy]ethoxy}methyl)oxirane
Traditional Name2-{[2-(oxiran-2-ylmethoxy)ethoxy]methyl}oxirane
CAS Registry NumberNot Available
SMILES
C(COCC1CO1)OCC1CO1
InChI Identifier
InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2
InChI KeyAOBIOSPNXBMOAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID15820
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16683
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 ]