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Showing metabocard for Thionyl Chloride (HMDB0259020)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:55:22 UTC
Update Date2022-11-23 22:29:20 UTC
HMDB IDHMDB0259020
Secondary Accession NumbersNone
Metabolite Identification
Common NameThionyl Chloride
Descriptionthionyl chloride, also known as [SCL2O] or SOCL2, 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 a significant number of articles have been published on thionyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thionyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thionyl 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 HMDB0259020 (Thionyl Chloride)


  Mrv1572004191604172D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
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3D MOL for HMDB0259020 (Thionyl Chloride)

HMDB0259020
     RDKit          3D
THIONYL CHLORIDE
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0576    1.5625   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.1838    0.4407 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6793   -0.9154   -0.1239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.8309   -0.1256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  END
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3D SDF for HMDB0259020 (Thionyl Chloride)


  Mrv1572004191604172D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259020

> <DATABASE_NAME>
hmdb

> <SMILES>
ClS(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/Cl2OS/c1-4(2)3

> <INCHI_KEY>
FYSNRJHAOHDILO-UHFFFAOYSA-N

> <FORMULA>
Cl2OS

> <MOLECULAR_WEIGHT>
118.96

> <EXACT_MASS>
117.9046912

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.900539128077708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfurooyl dichloride

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.7949060746666665

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
19.4713

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thionyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259020 (Thionyl Chloride)

HMDB0259020
     RDKit          3D
THIONYL CHLORIDE
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0576    1.5625   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.1838    0.4407 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6793   -0.9154   -0.1239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.8309   -0.1256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  END
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PDB for HMDB0259020 (Thionyl 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      -0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0      -0.770   1.334   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  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0259020 (Thionyl Chloride)

COMPND    HMDB0259020
HETATM    1  O1  UNL     1      -0.058   1.563  -0.191  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.002   0.184   0.441  1.00  0.00           S  
HETATM    3 CL1  UNL     1      -1.679  -0.915  -0.124  1.00  0.00          CL  
HETATM    4 CL2  UNL     1       1.739  -0.831  -0.126  1.00  0.00          CL  
CONECT    1    2    2
CONECT    2    3    4
END
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SMILES for HMDB0259020 (Thionyl Chloride)

ClS(Cl)=O
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INCHI for HMDB0259020 (Thionyl Chloride)

InChI=1S/Cl2OS/c1-4(2)3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[SCL2O]ChEBI
SOCl2ChEBI
Sulfinyl chlorideChEBI
Sulfinyl dichlorideChEBI
Sulfur chloride oxideChEBI
Sulfur dichloride oxideChEBI
Sulfur oxychlorideChEBI
Sulfurous oxychlorideChEBI
Thionyl dichlorideChEBI
Sulphinyl chlorideGenerator
Sulphinyl dichlorideGenerator
Sulphur chloride oxideGenerator
Sulphur dichloride oxideGenerator
Sulphur oxychlorideGenerator
Sulphurous oxychlorideGenerator
Thionyl chlorideMeSH
Chemical FormulaCl2OS
Average Molecular Weight118.96
Monoisotopic Molecular Weight117.9046912
IUPAC Namesulfurooyl dichloride
Traditional Namethionyl chloride
CAS Registry NumberNot Available
SMILES
ClS(Cl)=O
InChI Identifier
InChI=1S/Cl2OS/c1-4(2)3
InChI KeyFYSNRJHAOHDILO-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
logP0.49ALOGPS
logP0.79ChemAxon
logS-0.97ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.47 m³·mol⁻¹ChemAxon
Polarizability7.9 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]+121.30530932474
DeepCCS[M-H]-119.52330932474
DeepCCS[M-2H]-154.87830932474
DeepCCS[M+Na]+128.75730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
THIONYL CHLORIDEClS(Cl)=O975.1Standard polar33892256
THIONYL CHLORIDEClS(Cl)=O625.5Standard non polar33892256
THIONYL CHLORIDEClS(Cl)=O713.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thionyl Chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-4900000000-110a65e920f7352ed9952021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thionyl 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 - Thionyl Chloride 10V, Positive-QTOFsplash10-014i-0900000000-76e31314969e7b758e4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thionyl Chloride 20V, Positive-QTOFsplash10-014i-0900000000-76e31314969e7b758e4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thionyl Chloride 40V, Positive-QTOFsplash10-014i-0900000000-76e31314969e7b758e4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thionyl Chloride 10V, Negative-QTOFsplash10-014i-0900000000-c98482938c4b5c8c57c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thionyl Chloride 20V, Negative-QTOFsplash10-014i-0900000000-c98482938c4b5c8c57c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thionyl Chloride 40V, Negative-QTOFsplash10-014i-0900000000-c98482938c4b5c8c57c42016-08-03Wishart 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 ID22797
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThionyl_chloride
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29290
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 ]