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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:10:14 UTC

Update Date

2023-02-21 17:29:37 UTC

HMDB ID

HMDB0059920

Secondary Accession Numbers

HMDB59920

Metabolite Identification

Common Name

Peroxydisulfuric acid

Description

Peroxydisulfuric acid is a sulfur oxoacid with the chemical formula H2S2O8. It is also called Marshall's acid. In structural terms it can be written HO3SOOSO3H. It contains sulfur in its +6 oxidation state, but it also contains a peroxide group, which is why it appears to be in a higher oxidation state than sulfates. Its salts, commonly known as persulfates, are industrially important but the acid itself is not. The salts contain the peroxydisulfate ion. They are powerful oxidizing agents. (Wikipedia )

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(HO)S(O)2oos(O)2(OH)]	ChEBI
H2S2O8	ChEBI
Peroxydisulfate	Generator
Peroxydisulphate	Generator
Peroxydisulphuric acid	Generator

Chemical Formula

H₂O₈S₂

Average Molecular Weight

194.141

Monoisotopic Molecular Weight

193.91910842

IUPAC Name

O-[(sulfoperoxy)sulfonyl]oxidanol

Traditional Name

peroxydisulfuric acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OOS(O)(=O)=O

InChI Identifier

InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)

InChI Key

JRKICGRDRMAZLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as non-metal peroxodisulfates. These are inorganic non-metallic compounds containing a peroxodisulfate as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal peroxodisulfates

Direct Parent

Non-metal peroxodisulfates

Alternative Parents

Inorganic oxides

Substituents

Non-metal peroxodisulfate
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

sulfur oxoacid (CHEBI:29268 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.93	ChemAxon
pKa (Strongest Acidic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.11 m³·mol⁻¹	ChemAxon
Polarizability	12.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.11	31661259
DarkChem	[M-H]-	132.91	31661259
DeepCCS	[M+H]+	124.635	30932474
DeepCCS	[M-H]-	120.804	30932474
DeepCCS	[M-2H]-	157.969	30932474
DeepCCS	[M+Na]+	133.509	30932474
AllCCS	[M+H]+	142.1	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	127.3	32859911
AllCCS	[M+Na-2H]-	129.6	32859911
AllCCS	[M+HCOO]-	132.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peroxydisulfuric acid	OS(=O)(=O)OOS(O)(=O)=O	3031.5	Standard polar	33892256
Peroxydisulfuric acid	OS(=O)(=O)OOS(O)(=O)=O	1284.1	Standard non polar	33892256
Peroxydisulfuric acid	OS(=O)(=O)OOS(O)(=O)=O	1668.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Peroxydisulfuric acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O	1686.0	Semi standard non polar	33892256
Peroxydisulfuric acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O	1556.4	Standard non polar	33892256
Peroxydisulfuric acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O	3022.0	Standard polar	33892256
Peroxydisulfuric acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C	1751.0	Semi standard non polar	33892256
Peroxydisulfuric acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C	1721.7	Standard non polar	33892256
Peroxydisulfuric acid,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C	2520.7	Standard polar	33892256
Peroxydisulfuric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O	1976.0	Semi standard non polar	33892256
Peroxydisulfuric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O	1872.8	Standard non polar	33892256
Peroxydisulfuric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O	3039.2	Standard polar	33892256
Peroxydisulfuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C(C)(C)C	2193.3	Semi standard non polar	33892256
Peroxydisulfuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C(C)(C)C	2367.8	Standard non polar	33892256
Peroxydisulfuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C(C)(C)C	2619.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Peroxydisulfuric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qd-8900000000-e1fbf93796afb4b3215e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peroxydisulfuric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Peroxydisulfuric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Positive-QTOF	splash10-0006-0900000000-2f3f4f9608b80d20992c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Positive-QTOF	splash10-01r2-6900000000-fa855b3e70c760f994a8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Positive-QTOF	splash10-01ot-9500000000-469b407166e34453b914	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Negative-QTOF	splash10-0006-2900000000-ebfc7390db28f507f95b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Negative-QTOF	splash10-0006-3900000000-a947c415a77d2921294a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Negative-QTOF	splash10-001i-9100000000-bb79b4e744dcd7e5d1e8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Positive-QTOF	splash10-0006-0900000000-2cfaa49db36022fd1fb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Positive-QTOF	splash10-000t-9000000000-b67b95272a07716d901e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Positive-QTOF	splash10-01q9-9000000000-26a230cbe855d068c836	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Negative-QTOF	splash10-0006-0900000000-22707526f3e9454ae737	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Negative-QTOF	splash10-0006-0900000000-22707526f3e9454ae737	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Negative-QTOF	splash10-0006-0900000000-22707526f3e9454ae737	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Peroxydisulfuric acid

METLIN ID

Not Available

PubChem Compound

24413

PDB ID

Not Available

ChEBI ID

29268

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Peroxydisulfuric acid (HMDB0059920)

MOL for HMDB0059920 (Peroxydisulfuric acid)

3D MOL for HMDB0059920 (Peroxydisulfuric acid)

3D SDF for HMDB0059920 (Peroxydisulfuric acid)

3D-SDF for HMDB0059920 (Peroxydisulfuric acid)

PDB for HMDB0059920 (Peroxydisulfuric acid)

3D PDB for HMDB0059920 (Peroxydisulfuric acid)

SMILES for HMDB0059920 (Peroxydisulfuric acid)

INCHI for HMDB0059920 (Peroxydisulfuric acid)

Structure for HMDB0059920 (Peroxydisulfuric acid)

3D Structure for HMDB0059920 (Peroxydisulfuric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra