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Showing metabocard for Ethylene dimethanesulfonate (HMDB0252069)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:44:46 UTC
Update Date2021-09-26 23:04:26 UTC
HMDB IDHMDB0252069
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylene dimethanesulfonate
DescriptionEthylene dimethanesulfonate, also known as 1,2-bis(mesyloxy)ethane, belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H). Based on a literature review a small amount of articles have been published on Ethylene dimethanesulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylene dimethanesulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylene dimethanesulfonate 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 HMDB0252069 (Ethylene dimethanesulfonate)

  Mrv1652309112111452D          

 12 11  0  0  0  0            999 V2000
   -0.6039   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
  2  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  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for HMDB0252069 (Ethylene dimethanesulfonate)

HMDB0252069
     RDKit          3D
Ethylene dimethanesulfonate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.5386   -0.3574   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.1287    0.5438 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6854    1.3797    1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2477   -0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    1.0831    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.1100    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.0832   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2704    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.9209    0.3300 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8992    0.4701   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -1.6775    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.7068   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.4726    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.2728    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.2976   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.8830    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.3043   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    0.8115   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -0.9577   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.0095    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    0.0389   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    1.1451   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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3D SDF for HMDB0252069 (Ethylene dimethanesulfonate)

  Mrv1652309112111452D          

 12 11  0  0  0  0            999 V2000
   -0.6039   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
  2  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  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252069

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)OCCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O6S2/c1-11(5,6)9-3-4-10-12(2,7)8/h3-4H2,1-2H3

> <INCHI_KEY>
QSQFARNGNIZGAW-UHFFFAOYSA-N

> <FORMULA>
C4H10O6S2

> <MOLECULAR_WEIGHT>
218.24

> <EXACT_MASS>
217.99188039

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.418379485562145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methanesulfonyloxy)ethyl methanesulfonate

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.3363506359999995

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
40.0586

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene dimethanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252069 (Ethylene dimethanesulfonate)

HMDB0252069
     RDKit          3D
Ethylene dimethanesulfonate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.5386   -0.3574   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.1287    0.5438 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.6854    1.3797    1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2477   -0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    1.0831    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.1100    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.0832   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.2704    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.9209    0.3300 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8992    0.4701   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653   -1.6775    1.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -1.7068   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -0.4726    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.2728    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.2976   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.8830    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.3043   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    0.8115   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695   -0.9577   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.0095    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    0.0389   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    1.1451   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0252069 (Ethylene dimethanesulfonate)

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      -1.127  -7.700   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.127  -6.160   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       0.413  -6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.127  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0252069 (Ethylene dimethanesulfonate)

COMPND    HMDB0252069
HETATM    1  C1  UNL     1       3.539  -0.357  -0.214  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.956   1.129   0.544  1.00  0.00           S  
HETATM    3  O1  UNL     1       3.685   1.380   1.844  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.215   2.248  -0.432  1.00  0.00           O  
HETATM    5  O3  UNL     1       1.291   1.083   0.816  1.00  0.00           O  
HETATM    6  C2  UNL     1       0.840  -0.110   0.277  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.610  -0.083  -0.115  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.466  -0.270   0.969  1.00  0.00           O  
HETATM    9  S2  UNL     1      -2.889  -0.921   0.330  1.00  0.00           S  
HETATM   10  C4  UNL     1      -3.899   0.470  -0.162  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.665  -1.677   1.351  1.00  0.00           O  
HETATM   12  O6  UNL     1      -2.580  -1.707  -0.898  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.617  -0.473   0.058  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.029  -1.273   0.179  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.489  -0.298  -1.318  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.972  -0.883   1.060  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.427  -0.304  -0.638  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.880   0.811  -0.716  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.769  -0.958  -0.796  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.140   1.009   0.785  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.813   0.039  -0.616  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.346   1.145  -0.837  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   20   21   22
END
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SMILES for HMDB0252069 (Ethylene dimethanesulfonate)

CS(=O)(=O)OCCOS(C)(=O)=O
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INCHI for HMDB0252069 (Ethylene dimethanesulfonate)

InChI=1S/C4H10O6S2/c1-11(5,6)9-3-4-10-12(2,7)8/h3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethylene dimethanesulfonic acidGenerator
Ethylene dimethanesulphonateGenerator
Ethylene dimethanesulphonic acidGenerator
1,2-Ethanediyl dimethanesulfonateHMDB
1,2-Bis(mesyloxy)ethaneHMDB
Ethane 1,2-dimethanesulfonateHMDB
Ethane dimethane sulfonateHMDB
Ethane dimethanesulfonateHMDB
Ethane dimethanesulphonateHMDB
Ethylene dimethane sulfonateHMDB
1,2-Bis(methanesulfonyloxy)ethaneHMDB
1,2-Ethanediol, 1,2-dimethanesulfonateHMDB
Ethane dimethyl sulfonateHMDB
Chemical FormulaC4H10O6S2
Average Molecular Weight218.24
Monoisotopic Molecular Weight217.99188039
IUPAC Name2-(methanesulfonyloxy)ethyl methanesulfonate
Traditional Nameethylene dimethanesulfonate
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)OCCOS(C)(=O)=O
InChI Identifier
InChI=1S/C4H10O6S2/c1-11(5,6)9-3-4-10-12(2,7)8/h3-4H2,1-2H3
InChI KeyQSQFARNGNIZGAW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acid esters
Alternative Parents
Substituents
  • Organosulfonic acid ester
  • Sulfonic acid ester
  • Sulfonyl
  • Methanesulfonate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
PropertyValueSource
logP-1.1ALOGPS
logP-1.3ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.74 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.06 m³·mol⁻¹ChemAxon
Polarizability19.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 ID19574
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20796
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 ]