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Showing metabocard for Sulfuryl chloride (HMDB0258612)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:15:58 UTC
Update Date2021-09-26 23:15:38 UTC
HMDB IDHMDB0258612
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfuryl chloride
Descriptionsulfuryl dichloride, also known as [SCL2O2] or chlorosulfuric acid, belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. Based on a literature review very few articles have been published on sulfuryl dichloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfuryl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfuryl chloride 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 HMDB0258612 (Sulfuryl chloride)


  Mrv1572004191604192D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
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3D MOL for HMDB0258612 (Sulfuryl chloride)

HMDB0258612
     RDKit          3D
Sulfuryl chloride
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0125   -1.0214   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.1261   -0.0035 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0122   -0.9550    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0349   -0.0254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    1.0676   -0.0259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0258612 (Sulfuryl chloride)


  Mrv1572004191604192D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258612

> <DATABASE_NAME>
hmdb

> <SMILES>
ClS(Cl)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Cl2O2S/c1-5(2,3)4

> <INCHI_KEY>
YBBRCQOCSYXUOC-UHFFFAOYSA-N

> <FORMULA>
Cl2O2S

> <MOLECULAR_WEIGHT>
134.96

> <EXACT_MASS>
133.8996058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.62660319570135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfuroyl dichloride

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.6892406

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
20.9142

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfonyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258612 (Sulfuryl chloride)

HMDB0258612
     RDKit          3D
Sulfuryl chloride
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.0125   -1.0214   -1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.1261   -0.0035 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0122   -0.9550    1.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0349   -0.0254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    1.0676   -0.0259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0258612 (Sulfuryl chloride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1 Cl   UNK     0       0.000   1.540   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0      -0.000  -1.540   0.000  0.00  0.00          Cl+0
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0258612 (Sulfuryl chloride)

COMPND    HMDB0258612
HETATM    1  O1  UNL     1      -0.013  -1.021  -1.196  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.001  -0.126  -0.004  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.012  -0.955   1.251  1.00  0.00           O  
HETATM    4 CL1  UNL     1       1.694   1.035  -0.025  1.00  0.00          CL  
HETATM    5 CL2  UNL     1      -1.668   1.068  -0.026  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3    3    4    5
END
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SMILES for HMDB0258612 (Sulfuryl chloride)

ClS(Cl)(=O)=O
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INCHI for HMDB0258612 (Sulfuryl chloride)

InChI=1S/Cl2O2S/c1-5(2,3)4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[SCL2O2]ChEBI
Chlorosulfuric acidChEBI
SCL2O2ChEBI
SO2CL2ChEBI
Sulfonyl chlorideChEBI
Sulfur dichloride dioxideChEBI
Sulfuric dichlorideChEBI
Sulfuric oxychlorideChEBI
Sulfuryl chlorideChEBI
SulfurylchloridChEBI
Sulphuryl dichlorideChEBI
ChlorosulfateGenerator
ChlorosulphateGenerator
Chlorosulphuric acidGenerator
Sulphonyl chlorideGenerator
Sulphur dichloride dioxideGenerator
Sulphuric dichlorideGenerator
Sulphuric oxychlorideGenerator
Sulphuryl chlorideGenerator
SulphurylchloridGenerator
ClSO2CLMeSH
Sulfuryl dichlorideGenerator
Chemical FormulaCl2O2S
Average Molecular Weight134.96
Monoisotopic Molecular Weight133.8996058
IUPAC Namesulfuroyl dichloride
Traditional Namesulfonyl chloride
CAS Registry NumberNot Available
SMILES
ClS(Cl)(=O)=O
InChI Identifier
InChI=1S/Cl2O2S/c1-5(2,3)4
InChI KeyYBBRCQOCSYXUOC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen oxides
Direct ParentHalogen oxides
Alternative Parents
Substituents
  • Halogen oxide
  • Inorganic oxide
Molecular FrameworkNot Available
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
logP0.83ALOGPS
logP0.69ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.91 m³·mol⁻¹ChemAxon
Polarizability8.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+127.74130932474
DeepCCS[M-H]-124.94430932474
DeepCCS[M-2H]-161.43830932474
DeepCCS[M+Na]+135.92730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulfuryl chlorideClS(Cl)(=O)=O1001.8Standard polar33892256
Sulfuryl chlorideClS(Cl)(=O)=O669.8Standard non polar33892256
Sulfuryl chlorideClS(Cl)(=O)=O834.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfuryl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-3900000000-459d2585dda026674f502021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfuryl chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl chloride 10V, Positive-QTOFsplash10-001i-0900000000-ee35264878c36385097c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl chloride 20V, Positive-QTOFsplash10-001i-0900000000-ee35264878c36385097c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl chloride 40V, Positive-QTOFsplash10-001i-0900000000-ee35264878c36385097c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl chloride 10V, Negative-QTOFsplash10-001i-0900000000-cf4fcc91e4c79e538e8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl chloride 20V, Negative-QTOFsplash10-001i-0900000000-cf4fcc91e4c79e538e8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl chloride 40V, Negative-QTOFsplash10-001i-0900000000-cf4fcc91e4c79e538e8d2016-08-03Wishart LabView Spectrum
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 ID23050
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfuryl chloride
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29291
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1285231
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 ]