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Showing metabocard for Sulfuryl fluoride (HMDB0258613)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:16:02 UTC
Update Date2021-09-26 23:15:38 UTC
HMDB IDHMDB0258613
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfuryl fluoride
DescriptionSulfuryl fluoride, also known as difluorodioxosulfur or SF2O2, 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 fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfuryl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfuryl fluoride 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 HMDB0258613 (Sulfuryl fluoride)


  Mrv0541 02241219012D          

  5  4  0  0  0  0            999 V2000
   -0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0258613 (Sulfuryl fluoride)

HMDB0258613
     RDKit          3D
Sulfuryl fluoride
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.4831   -1.2045   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.0424    0.0162 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3563   -0.3149    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.1993   -0.1510 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.3625   -0.4845 F   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 HMDB0258613 (Sulfuryl fluoride)


  Mrv0541 02241219012D          

  5  4  0  0  0  0            999 V2000
   -0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258613

> <DATABASE_NAME>
hmdb

> <SMILES>
FS(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/F2O2S/c1-5(2,3)4

> <INCHI_KEY>
OBTWBSRJZRCYQV-UHFFFAOYSA-N

> <FORMULA>
F2O2S

> <MOLECULAR_WEIGHT>
102.061

> <EXACT_MASS>
101.958706344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.3032548000879896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfuroyl difluoride

> <JCHEM_LOGP>
0.11406210466666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
11.644200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfonyl fluoride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258613 (Sulfuryl fluoride)

HMDB0258613
     RDKit          3D
Sulfuryl fluoride
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.4831   -1.2045   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.0424    0.0162 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3563   -0.3149    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.1993   -0.1510 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.3625   -0.4845 F   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 HMDB0258613 (Sulfuryl fluoride)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.470   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.470   0.000   0.000  0.00  0.00           O+0
HETATM    3  F   UNK     0       0.069  -1.541   0.000  0.00  0.00           F+0
HETATM    4  S   UNK     0       0.069   0.000   0.000  0.00  0.00           S+0
HETATM    5  F   UNK     0       0.069   1.541   0.000  0.00  0.00           F+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3    5                                             
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0258613 (Sulfuryl fluoride)

COMPND    HMDB0258613
HETATM    1  O1  UNL     1      -0.483  -1.205  -0.825  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.012  -0.042   0.016  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.356  -0.315   1.445  1.00  0.00           O  
HETATM    4  F1  UNL     1       1.631   0.199  -0.151  1.00  0.00           F  
HETATM    5  F2  UNL     1      -0.779   1.363  -0.485  1.00  0.00           F  
CONECT    1    2    2
CONECT    2    3    3    4    5
END
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SMILES for HMDB0258613 (Sulfuryl fluoride)

FS(F)(=O)=O
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INCHI for HMDB0258613 (Sulfuryl fluoride)

InChI=1S/F2O2S/c1-5(2,3)4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DifluorodioxosulfurChEBI
SF2O2ChEBI
SO2f2ChEBI
Sulfonyl fluorideChEBI
Sulfur difluoride dioxideChEBI
Sulfur dioxide difluorideChEBI
Sulfuric oxyfluorideChEBI
SulfurylfluoridChEBI
Sulphuryl difluorideChEBI
Sulphuryl fluorideChEBI
DifluorodioxosulphurGenerator
Sulphonyl fluorideGenerator
Sulphur difluoride dioxideGenerator
Sulphur dioxide difluorideGenerator
Sulphuric oxyfluorideGenerator
SulphurylfluoridGenerator
Sulfuryl difluorideGenerator
Sulfuryl fluorideChEBI
VikaneMeSH
Chemical FormulaF2O2S
Average Molecular Weight102.061
Monoisotopic Molecular Weight101.958706344
IUPAC Namesulfuroyl difluoride
Traditional Namesulfonyl fluoride
CAS Registry NumberNot Available
SMILES
FS(F)(=O)=O
InChI Identifier
InChI=1S/F2O2S/c1-5(2,3)4
InChI KeyOBTWBSRJZRCYQV-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 location
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
logP0.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.64 m³·mol⁻¹ChemAxon
Polarizability5.3 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]+124.35530932474
DeepCCS[M-H]-121.55830932474
DeepCCS[M-2H]-157.99430932474
DeepCCS[M+Na]+132.51530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulfuryl fluorideFS(F)(=O)=O1107.5Standard polar33892256
Sulfuryl fluorideFS(F)(=O)=O403.6Standard non polar33892256
Sulfuryl fluorideFS(F)(=O)=O524.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfuryl fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-4900000000-dd94087583ee095081502021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfuryl fluoride 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 fluoride 10V, Positive-QTOFsplash10-0udi-0900000000-e7fe73dfaac5bdc964212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl fluoride 20V, Positive-QTOFsplash10-0udi-0900000000-e7fe73dfaac5bdc964212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl fluoride 40V, Positive-QTOFsplash10-0udi-0900000000-e7fe73dfaac5bdc964212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl fluoride 10V, Negative-QTOFsplash10-0udi-0900000000-f799c35fe165b69476cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl fluoride 20V, Negative-QTOFsplash10-0udi-0900000000-f799c35fe165b69476cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfuryl fluoride 40V, Negative-QTOFsplash10-0udi-0900000000-f799c35fe165b69476cf2016-08-03Wishart 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 IDFDB014551
KNApSAcK IDNot Available
Chemspider ID16647
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfuryl fluoride
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID39287
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1335741
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 ]