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Showing metabocard for Divinyl sulfone (HMDB0251500)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:51:39 UTC
Update Date2021-09-26 23:03:31 UTC
HMDB IDHMDB0251500
Secondary Accession NumbersNone
Metabolite Identification
Common NameDivinyl sulfone
DescriptionDivinyl sulfone, also known as (CH2=ch)2SO2, belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. Based on a literature review a significant number of articles have been published on Divinyl sulfone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Divinyl sulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Divinyl sulfone 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 HMDB0251500 (Divinyl sulfone)

  Mrv1652309112110512D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for HMDB0251500 (Divinyl sulfone)

HMDB0251500
     RDKit          3D
Divinyl sulfone
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.9591    0.6761    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.3463   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.6240   -0.7795 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1524   -0.4058   -2.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -2.0427   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.4654    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.0105    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.8657    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.3398    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.0452   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.5391    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.0566    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.6449    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  3
  1  8  1  0
  1  9  1  0
  2 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0251500 (Divinyl sulfone)

  Mrv1652309112110512D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251500

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2

> <INCHI_KEY>
AFOSIXZFDONLBT-UHFFFAOYSA-N

> <FORMULA>
C4H6O2S

> <MOLECULAR_WEIGHT>
118.15

> <EXACT_MASS>
118.008850607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.81690764528247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethenesulfonyl)ethene

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.16372400133333326

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
27.6062

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl sulfone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251500 (Divinyl sulfone)

HMDB0251500
     RDKit          3D
Divinyl sulfone
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.9591    0.6761    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.3463   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.6240   -0.7795 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1524   -0.4058   -2.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -2.0427   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    0.4654    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.0105    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    0.8657    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.3398    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.0452   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    1.5391    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.0566    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    0.6449    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  3
  1  8  1  0
  1  9  1  0
  2 10  1  0
  6 11  1  0
  7 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0251500 (Divinyl sulfone)

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       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.976  -2.104   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0251500 (Divinyl sulfone)

COMPND    HMDB0251500
HETATM    1  C1  UNL     1       1.959   0.676   0.463  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.623  -0.346  -0.317  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.034  -0.624  -0.780  1.00  0.00           S  
HETATM    4  O1  UNL     1      -0.152  -0.406  -2.277  1.00  0.00           O  
HETATM    5  O2  UNL     1      -0.373  -2.043  -0.420  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.130   0.465   0.046  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.209  -0.011   0.621  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.981   0.866   0.761  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.179   1.340   0.808  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.362  -1.045  -0.693  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.908   1.539   0.078  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.412  -1.057   0.581  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.886   0.645   1.128  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    4    5    5
CONECT    3    6
CONECT    6    7    7   11
CONECT    7   12   13
END
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SMILES for HMDB0251500 (Divinyl sulfone)

C=CS(=O)(=O)C=C
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INCHI for HMDB0251500 (Divinyl sulfone)

InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(CH2=ch)2SO2ChEBI
1,1'-SulphonylbisetheneChEBI
1-(Vinylsulfonyl)ethyleneChEBI
Bis(ethenyl)sulfoneChEBI
Divinyl sulphoneChEBI
Ethenesulfonyl-etheneChEBI
Vinyl sulfoneChEBI
Vinyl sulphoneChEBI
1,1'-SulfonylbisetheneGenerator
1-(Vinylsulphonyl)ethyleneGenerator
Bis(ethenyl)sulphoneGenerator
Ethenesulphonyl-etheneGenerator
Chemical FormulaC4H6O2S
Average Molecular Weight118.15
Monoisotopic Molecular Weight118.008850607
IUPAC Name(ethenesulfonyl)ethene
Traditional Namevinyl sulfone
CAS Registry NumberNot Available
SMILES
C=CS(=O)(=O)C=C
InChI Identifier
InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2
InChI KeyAFOSIXZFDONLBT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfonyls
Sub ClassSulfones
Direct ParentSulfones
Alternative Parents
Substituents
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.38ALOGPS
logP0.16ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.61 m³·mol⁻¹ChemAxon
Polarizability10.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ID6251
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6496
PDB IDNot Available
ChEBI ID53729
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 ]