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Showing metabocard for Chlorosulfonic acid (HMDB0250124)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:05:56 UTC
Update Date2021-09-26 23:01:23 UTC
HMDB IDHMDB0250124
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorosulfonic acid
DescriptionCHLOROSULFONIC ACID, also known as chlorosulfonate or chlorosulphonic 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 a significant number of articles have been published on CHLOROSULFONIC ACID. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorosulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorosulfonic acid 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 HMDB0250124 (Chlorosulfonic acid)


  Mrv1572004191601222D          

  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 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
    0.8250    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 HMDB0250124 (Chlorosulfonic acid)

HMDB0250124
     RDKit          3D
Chlorosulfonic acid
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6135   -0.8741    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.1936   -0.0103 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0496   -0.9090   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.3071   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.7917    0.0521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.4921    0.1157 H   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
  4  6  1  0
M  END
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3D SDF for HMDB0250124 (Chlorosulfonic acid)


  Mrv1572004191601222D          

  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 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
    0.8250    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>
HMDB0250124

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4)

> <INCHI_KEY>
XTHPWXDJESJLNJ-UHFFFAOYSA-N

> <FORMULA>
ClHO3S

> <MOLECULAR_WEIGHT>
116.52

> <EXACT_MASS>
115.9334928

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
7.587371141823301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxidanesulfonyl chloride

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-0.07615571166666665

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5643687380760163

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
17.3425

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxidanesulfonyl chloride

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250124 (Chlorosulfonic acid)

HMDB0250124
     RDKit          3D
Chlorosulfonic acid
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6135   -0.8741    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -0.1936   -0.0103 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.0496   -0.9090   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.3071   -0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    1.7917    0.0521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    0.4921    0.1157 H   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
  4  6  1  0
M  END
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PDB for HMDB0250124 (Chlorosulfonic acid)

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  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+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 HMDB0250124 (Chlorosulfonic acid)

COMPND    HMDB0250124
HETATM    1  O1  UNL     1      -0.614  -0.874   1.303  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.368  -0.194  -0.010  1.00  0.00           S  
HETATM    3  O2  UNL     1      -1.050  -0.909  -1.150  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.292  -0.307  -0.310  1.00  0.00           O  
HETATM    5 CL1  UNL     1      -0.955   1.792   0.052  1.00  0.00          CL  
HETATM    6  H1  UNL     1       1.694   0.492   0.116  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4    6
END
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SMILES for HMDB0250124 (Chlorosulfonic acid)

OS(Cl)(=O)=O
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INCHI for HMDB0250124 (Chlorosulfonic acid)

InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CHLOROsulfonateGenerator
CHLOROsulphonateGenerator
CHLOROsulphonic acidGenerator
Chlorosulfonic acidMeSH
Chemical FormulaClHO3S
Average Molecular Weight116.52
Monoisotopic Molecular Weight115.9334928
IUPAC Nameoxidanesulfonyl chloride
Traditional Nameoxidanesulfonyl chloride
CAS Registry NumberNot Available
SMILES
OS(Cl)(=O)=O
InChI Identifier
InChI=1S/ClHO3S/c1-5(2,3)4/h(H,2,3,4)
InChI KeyXTHPWXDJESJLNJ-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 DescriptorsNot Available
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
logP-1.4ALOGPS
logP-0.076ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.34 m³·mol⁻¹ChemAxon
Polarizability7.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.48330932474
DeepCCS[M-H]-125.68530932474
DeepCCS[M-2H]-162.07630932474
DeepCCS[M+Na]+136.54430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chlorosulfonic acidOS(Cl)(=O)=O1275.2Standard polar33892256
Chlorosulfonic acidOS(Cl)(=O)=O624.1Standard non polar33892256
Chlorosulfonic acidOS(Cl)(=O)=O986.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chlorosulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)Cl1072.6Semi standard non polar33892256
Chlorosulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)Cl990.9Standard non polar33892256
Chlorosulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)Cl1531.5Standard polar33892256
Chlorosulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)Cl1361.4Semi standard non polar33892256
Chlorosulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)Cl1302.7Standard non polar33892256
Chlorosulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)Cl1669.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorosulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-9800000000-f7d8729019998bbc70f82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorosulfonic acid 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 - Chlorosulfonic acid 10V, Positive-QTOFsplash10-014i-0900000000-810ee8073a54240279df2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 20V, Positive-QTOFsplash10-014i-0900000000-93828c2a40cb8de77ecf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 40V, Positive-QTOFsplash10-0159-4900000000-59c60e1e28410f702adc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 10V, Negative-QTOFsplash10-03di-0900000000-aa7f3e97c332cdb7a4672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 20V, Negative-QTOFsplash10-03di-0900000000-aa7f3e97c332cdb7a4672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 40V, Negative-QTOFsplash10-03di-0900000000-aa7f3e97c332cdb7a4672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 10V, Positive-QTOFsplash10-014i-0900000000-95b1d58dc0ab749fc2c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 20V, Positive-QTOFsplash10-014i-0900000000-95b1d58dc0ab749fc2c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 40V, Positive-QTOFsplash10-00kb-9600000000-8e6320fc8ce3beb11f2c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 10V, Negative-QTOFsplash10-03di-0900000000-5ae8ae5860ee95da38c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 20V, Negative-QTOFsplash10-03di-0900000000-5ae8ae5860ee95da38c72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorosulfonic acid 40V, Negative-QTOFsplash10-03di-0900000000-5ae8ae5860ee95da38c72021-10-12Wishart 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 ID23040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24638
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 ]