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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:45:27 UTC

Update Date

2021-09-26 22:52:27 UTC

HMDB ID

HMDB0244610

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diallyl 2,2'-oxydiethyl dicarbonate

Description

142-22-3, also known as CR 39, belongs to the class of organic compounds known as carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group. Based on a literature review very few articles have been published on 142-22-3. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diallyl 2,2'-oxydiethyl dicarbonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diallyl 2,2'-oxydiethyl dicarbonate 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

HMDB0244610
     RDKit          3D
Diallyl 2,2'-oxydiethyl dicarbonate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -7.0459   -0.7265    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534   -1.0306    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -2.0968   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.6341   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -1.0068   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.8585    0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.5387   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.0964   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.3466    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.9294    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.3055   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.9236    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    2.0157    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.8398    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.5220   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.0707    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.2846    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.0501    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -1.5382   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623   -1.2726   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.0621    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709   -0.4569    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -2.9511    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -2.5286   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.6254   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.3603   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.0840   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    1.1530    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    3.1385   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.5182   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    3.8468    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    3.2462   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -1.7821    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.9589    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.4732    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -1.3711   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.1324   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
M  END


  Mrv1652306031607582D          

 19 18  0  0  0  0            999 V2000
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    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
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244610

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC(=O)OCCOCCOC(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O7/c1-3-5-16-11(13)18-9-7-15-8-10-19-12(14)17-6-4-2/h3-4H,1-2,5-10H2

> <INCHI_KEY>
JHQVCQDWGSXTFE-UHFFFAOYSA-N

> <FORMULA>
C12H18O7

> <MOLECULAR_WEIGHT>
274.269

> <EXACT_MASS>
274.10525292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.378240341143176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[2-(2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethoxy)ethoxy]carbonyl}oxy)prop-1-ene

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
2.3276781503333326

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123153106316349

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
65.4727

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diallyl diglycol carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244610
     RDKit          3D
Diallyl 2,2'-oxydiethyl dicarbonate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -7.0459   -0.7265    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534   -1.0306    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -2.0968   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.6341   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -1.0068   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.8585    0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.5387   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.0964   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.3466    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.9294    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.3055   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.9236    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    2.0157    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.8398    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.5220   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.0707    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.2846    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.0501    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -1.5382   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623   -1.2726   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.0621    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709   -0.4569    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -2.9511    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -2.5286   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.6254   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.3603   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.0840   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    1.1530    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    3.1385   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.5182   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    3.8468    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    3.2462   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -1.7821    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.9589    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.4732    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -1.3711   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.1324   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.120   7.438   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.549   8.978   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.120   8.978   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.883   6.668   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.454   6.668   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.215   6.668   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   17                                                       
CONECT    7    9   15                                                       
CONECT    8   10   15                                                       
CONECT    9    7   18                                                       
CONECT   10    8   19                                                       
CONECT   11   13   16   18                                                  
CONECT   12   14   17   19                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15    7    8                                                       
CONECT   16    5   11                                                       
CONECT   17    6   12                                                       
CONECT   18    9   11                                                       
CONECT   19   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0244610
HETATM    1  C1  UNL     1      -7.046  -0.726   0.331  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.753  -1.031   0.475  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.099  -2.097  -0.291  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.026  -1.634  -1.086  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.916  -1.007  -0.541  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.890  -0.859   0.695  1.00  0.00           O  
HETATM    7  O3  UNL     1      -1.848  -0.539  -1.262  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.723   0.096  -0.719  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.018   1.347   0.027  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.103   1.929   0.538  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.069   2.305  -0.370  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.202   2.924   0.417  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.745   2.016   1.339  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.328   0.840   0.963  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.405   0.522  -0.233  1.00  0.00           O  
HETATM   16  O7  UNL     1       3.869  -0.071   1.878  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.470  -1.285   1.482  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.628  -1.050   0.594  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.654  -1.538  -0.632  1.00  0.00           C  
HETATM   20  H1  UNL     1      -7.662  -1.273  -0.373  1.00  0.00           H  
HETATM   21  H2  UNL     1      -7.522   0.062   0.901  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.171  -0.457   1.194  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.788  -2.951   0.367  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.849  -2.529  -0.988  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.228  -0.625  -0.038  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.071   0.360  -1.599  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.476   2.084  -0.694  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.710   1.153   0.878  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.637   3.138  -0.982  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.484   1.518  -0.991  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.850   3.847   0.965  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.007   3.246  -0.274  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.827  -1.782   2.407  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.741  -1.959   0.973  1.00  0.00           H  
HETATM   35  H16 UNL     1       6.463  -0.473   0.948  1.00  0.00           H  
HETATM   36  H17 UNL     1       6.498  -1.371  -1.290  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.815  -2.132  -1.024  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4   23   24
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   33   34
CONECT   18   19   19   35
CONECT   19   36   37
END

HMDB0244610
     RDKit          3D
Diallyl 2,2'-oxydiethyl dicarbonate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -7.0459   -0.7265    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534   -1.0306    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990   -2.0968   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.6341   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -1.0068   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.8585    0.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.5387   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.0964   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.3466    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030    1.9294    0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.3055   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.9236    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    2.0157    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.8398    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.5220   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.0707    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.2846    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.0501    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -1.5382   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6623   -1.2726   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215    0.0621    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709   -0.4569    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -2.9511    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491   -2.5286   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.6254   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.3603   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    2.0840   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    1.1530    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    3.1385   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.5182   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    3.8468    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    3.2462   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -1.7821    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -1.9589    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.4732    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -1.3711   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.1324   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CR 39	MeSH
CR-39	MeSH
Poly(diethylene glycol diallyl carbonate)	MeSH

Chemical Formula

C₁₂H₁₈O₇

Average Molecular Weight

274.269

Monoisotopic Molecular Weight

274.10525292

IUPAC Name

3-({[2-(2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethoxy)ethoxy]carbonyl}oxy)prop-1-ene

Traditional Name

diallyl diglycol carbonate

CAS Registry Number

Not Available

SMILES

C=CCOC(=O)OCCOCCOC(=O)OCC=C

InChI Identifier

InChI=1S/C12H18O7/c1-3-5-16-11(13)18-9-7-15-8-10-19-12(14)17-6-4-2/h3-4H,1-2,5-10H2

InChI Key

JHQVCQDWGSXTFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Carbonic acid diesters

Direct Parent

Carbonic acid diesters

Alternative Parents

Substituents

Carbonic acid diester
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	1.39	ALOGPS
logP	2.33	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	65.47 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.793	30932474
DeepCCS	[M-H]-	153.435	30932474
DeepCCS	[M-2H]-	188.528	30932474
DeepCCS	[M+Na]+	164.271	30932474
AllCCS	[M+H]+	162.0	32859911
AllCCS	[M+H-H2O]+	159.0	32859911
AllCCS	[M+NH4]+	164.8	32859911
AllCCS	[M+Na]+	165.6	32859911
AllCCS	[M-H]-	165.5	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.85 minutes	32390414
Predicted by Siyang on May 30, 2022	15.2703 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2941.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	391.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	229.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	167.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	567.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	877.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1334.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	471.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1535.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	370.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	505.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	480.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diallyl 2,2'-oxydiethyl dicarbonate	C=CCOC(=O)OCCOCCOC(=O)OCC=C	2494.7	Standard polar	33892256
Diallyl 2,2'-oxydiethyl dicarbonate	C=CCOC(=O)OCCOCCOC(=O)OCC=C	1592.1	Standard non polar	33892256
Diallyl 2,2'-oxydiethyl dicarbonate	C=CCOC(=O)OCCOCCOC(=O)OCC=C	1752.7	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 - Diallyl 2,2'-oxydiethyl dicarbonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-9800000000-8139147d19abce01f122	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Diallyl 2,2'-oxydiethyl dicarbonate 10V, Positive-QTOF	splash10-0096-9350000000-84a2df2596568c25199b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 20V, Positive-QTOF	splash10-0006-9110000000-0c3435c68f4a8abe5d84	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 40V, Positive-QTOF	splash10-0006-9000000000-fa4147d95ebf828fa421	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 10V, Negative-QTOF	splash10-0fk9-5970000000-32772a1bea376d1cd051	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 20V, Negative-QTOF	splash10-001i-9330000000-d8f30f166920dd8265a9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 40V, Negative-QTOF	splash10-052r-9300000000-7cdf4a263cba24b95134	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 10V, Positive-QTOF	splash10-0fmi-3920000000-4620fd232b8524719324	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 20V, Positive-QTOF	splash10-003f-4920000000-4152aedeaa8f7e3f6e95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 40V, Positive-QTOF	splash10-000l-9400000000-7d16ca4992af1c370827	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 10V, Negative-QTOF	splash10-00di-2950000000-6d3d028dc0c5d4c3cd37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 20V, Negative-QTOF	splash10-0f7k-8900000000-5fe479635fdeea5f3871	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diallyl 2,2'-oxydiethyl dicarbonate 40V, Negative-QTOF	splash10-0a4i-9100000000-b447b0ae723677df0a74	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

8541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8879

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 Diallyl 2,2'-oxydiethyl dicarbonate (HMDB0244610)

MOL for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

3D MOL for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

3D SDF for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

3D-SDF for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

PDB for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

3D PDB for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

SMILES for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

INCHI for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

Structure for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

3D Structure for HMDB0244610 (Diallyl 2,2'-oxydiethyl dicarbonate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra