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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:45:43 UTC

Update Date

2021-09-26 23:16:41 UTC

HMDB ID

HMDB0259257

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trioxyethylene dimethacrylate

Description

trioxyethylene dimethacrylate, also known as TEGMA, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on trioxyethylene dimethacrylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trioxyethylene dimethacrylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically trioxyethylene dimethacrylate 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

HMDB0259257
     RDKit          3D
trioxyethylene dimethacrylate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.3435   -0.0384    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    0.1010   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    0.1998   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.1607   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    0.2933   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.0695    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.1111    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -1.0092    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.9276    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8958   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -1.4219   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.4718   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -0.6526   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -1.7880    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.4110   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    0.1696    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    1.7371   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.1108    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.0865    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    0.6133   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.9451   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802   -0.7539   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.0767    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -0.0338    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.0347   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -1.9905    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -0.8001    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877    0.9149    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.8676   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.7816   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    2.5632   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 15 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

  Mrv1652309112123462D          

 17 16  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
    6.1875    2.7474    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
    6.9020    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 O   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
   12.6177    4.8099    0.0000 O   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
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259257

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C(=O)OCCOOOOC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O7/c1-7(2)9(11)13-5-6-14-16-17-15-10(12)8(3)4/h1,3,5-6H2,2,4H3

> <INCHI_KEY>
HRDHVEJYLMDQGM-UHFFFAOYSA-N

> <FORMULA>
C10H14O7

> <MOLECULAR_WEIGHT>
246.215

> <EXACT_MASS>
246.073952791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.21636450300514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-methylprop-2-enoyl)peroxy]peroxy}ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.897234188333333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.476758096978593

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
54.91680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2-methylprop-2-enoyl)peroxy]peroxy}ethyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259257
     RDKit          3D
trioxyethylene dimethacrylate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.3435   -0.0384    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    0.1010   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    0.1998   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.1607   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    0.2933   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.0695    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.1111    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -1.0092    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.9276    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8958   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -1.4219   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.4718   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -0.6526   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -1.7880    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.4110   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    0.1696    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    1.7371   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.1108    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.0865    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    0.6133   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.9451   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802   -0.7539   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.0767    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -0.0338    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.0347   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -1.9905    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -0.8001    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877    0.9149    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.8676   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.7816   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    2.5632   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 15 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  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      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      11.550   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.884   8.978   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.217   6.668   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.218   7.438   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.552   6.668   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.886   7.438   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      22.219   6.668   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0259257
HETATM    1  C1  UNL     1      -5.344  -0.038   1.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.740   0.101  -0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.523   0.200  -1.310  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.298   0.161  -0.136  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.664   0.293  -1.214  1.00  0.00           O  
HETATM    6  O2  UNL     1      -2.555   0.070   1.024  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.162   0.111   1.109  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.512  -1.009   0.324  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.870  -0.928   0.437  1.00  0.00           O  
HETATM   10  O4  UNL     1       1.434  -1.896  -0.241  1.00  0.00           O  
HETATM   11  O5  UNL     1       1.950  -1.422  -1.343  1.00  0.00           O  
HETATM   12  O6  UNL     1       2.849  -0.472  -1.091  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.949  -0.653  -0.265  1.00  0.00           C  
HETATM   14  O7  UNL     1       4.077  -1.788   0.262  1.00  0.00           O  
HETATM   15  C8  UNL     1       4.911   0.411  -0.013  1.00  0.00           C  
HETATM   16  C9  UNL     1       5.934   0.170   0.784  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.747   1.737  -0.638  1.00  0.00           C  
HETATM   18  H1  UNL     1      -4.770  -0.111   2.009  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.420  -0.086   1.184  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.944   0.613  -2.154  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.344   0.945  -1.107  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.980  -0.754  -1.624  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.766   1.077   0.709  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.883  -0.034   2.173  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.804  -1.035  -0.731  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.815  -1.991   0.766  1.00  0.00           H  
HETATM   27  H10 UNL     1       6.072  -0.800   1.253  1.00  0.00           H  
HETATM   28  H11 UNL     1       6.688   0.915   1.015  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.645   1.868  -0.844  1.00  0.00           H  
HETATM   30  H13 UNL     1       5.294   1.782  -1.607  1.00  0.00           H  
HETATM   31  H14 UNL     1       5.104   2.563  -0.010  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3    4
CONECT    3   20   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   16   27   28
CONECT   17   29   30   31
END

HMDB0259257
     RDKit          3D
trioxyethylene dimethacrylate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.3435   -0.0384    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    0.1010   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    0.1998   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.1607   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    0.2933   -1.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.0695    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.1111    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -1.0092    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.9276    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8958   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -1.4219   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.4718   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490   -0.6526   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -1.7880    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.4110   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    0.1696    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    1.7371   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.1108    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.0865    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    0.6133   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.9451   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802   -0.7539   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.0767    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -0.0338    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.0347   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -1.9905    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -0.8001    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877    0.9149    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.8676   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    1.7816   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    2.5632   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  3
 15 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Trioxyethylene dimethacrylic acid	Generator
2-{[(2-methylprop-2-enoyl)peroxy]peroxy}ethyl 2-methylprop-2-enoic acid	HMDB
TEGMA	HMDB
Triethylene glycol dimethacrylate	HMDB
Triethyleneglycol dimethacrylate	HMDB
TEGDMA	HMDB
Triethylene glycoldimethacrylate	HMDB

Chemical Formula

C₁₀H₁₄O₇

Average Molecular Weight

246.215

Monoisotopic Molecular Weight

246.073952791

IUPAC Name

2-{[(2-methylprop-2-enoyl)peroxy]peroxy}ethyl 2-methylprop-2-enoate

Traditional Name

2-{[(2-methylprop-2-enoyl)peroxy]peroxy}ethyl 2-methylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=C)C(=O)OCCOOOOC(=O)C(C)=C

InChI Identifier

InChI=1S/C10H14O7/c1-7(2)9(11)13-5-6-14-16-17-15-10(12)8(3)4/h1,3,5-6H2,2,4H3

InChI Key

HRDHVEJYLMDQGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Peroxycarboxylic acid or derivatives
Carboxylic acid ester
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	1.41	ALOGPS
logP	2.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-5.5	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	10	ChemAxon
Refractivity	54.92 m³·mol⁻¹	ChemAxon
Polarizability	23.22 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]+	145.417	30932474
DeepCCS	[M-H]-	143.059	30932474
DeepCCS	[M-2H]-	177.376	30932474
DeepCCS	[M+Na]+	152.05	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trioxyethylene dimethacrylate	CC(=C)C(=O)OCCOOOOC(=O)C(C)=C	2209.4	Standard polar	33892256
trioxyethylene dimethacrylate	CC(=C)C(=O)OCCOOOOC(=O)C(C)=C	1538.3	Standard non polar	33892256
trioxyethylene dimethacrylate	CC(=C)C(=O)OCCOOOOC(=O)C(C)=C	1524.2	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 - trioxyethylene dimethacrylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9500000000-51ccc3c3f293259969d3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trioxyethylene dimethacrylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87604756

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 trioxyethylene dimethacrylate (HMDB0259257)

MOL for HMDB0259257 (trioxyethylene dimethacrylate)

3D MOL for HMDB0259257 (trioxyethylene dimethacrylate)

3D SDF for HMDB0259257 (trioxyethylene dimethacrylate)

3D-SDF for HMDB0259257 (trioxyethylene dimethacrylate)

PDB for HMDB0259257 (trioxyethylene dimethacrylate)

3D PDB for HMDB0259257 (trioxyethylene dimethacrylate)

SMILES for HMDB0259257 (trioxyethylene dimethacrylate)

INCHI for HMDB0259257 (trioxyethylene dimethacrylate)

Structure for HMDB0259257 (trioxyethylene dimethacrylate)

3D Structure for HMDB0259257 (trioxyethylene dimethacrylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra