Showing Compound Hydroxidodioxidosulfidosulfate (FDB034578)

Record Information

Version

1.0

Creation date

2019-08-07 19:37:42 UTC

Update date

2020-04-06 23:39:25 UTC

Primary ID

FDB034578

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydroxidodioxidosulfidosulfate

Description

Thiosulfate, also known as thiosulfuric acid or [so2(OH)(SH)], belongs to the class of inorganic compounds known as non-metal thiosulfates. These are inorganic non-metallic compounds containing a thiosulfate as its largest oxoanion. Thiosulfate is an extremely strong acidic compound (based on its pKa). Thiosulfate exists in all living species, ranging from bacteria to humans.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
[SO2(OH)(SH)]	ChEBI
H2S2O3	ChEBI
Thiosulfuric acid	ChEBI
Thiosulphate	Generator
Thiosulphuric acid	Generator
Hydroxidodioxidosulfidosulfuric acid	HMDB
Hydroxidodioxidosulphidosulphate	HMDB
Hydroxidodioxidosulphidosulphuric acid	HMDB
Thiosulfate	Generator

Predicted Properties

Property	Value	Source
logP	-0.096	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	17.76 m³·mol⁻¹	ChemAxon
Polarizability	8.29 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

Chemical Formula

H2O3S2

IUPAC name

sulfanesulfonic acid

InChI Identifier

InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)

InChI Key

DHCDFWKWKRSZHF-UHFFFAOYSA-N

Isomeric SMILES

OS(S)(=O)=O

Average Molecular Weight

114.144

Monoisotopic Molecular Weight

113.94453531

Classification

Description

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

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal thiosulfates

Direct Parent

Non-metal thiosulfates

Alternative Parents

Substituents

Non-metal thiosulfate
Inorganic oxide
Inorganic sulfide

Molecular Framework

Not Available

External Descriptors

thiosulfuric acid (CHEBI:29279 )

Ontology

Physiological effect

Health effect:

Health condition:

Hydrogen sulfide poisoning

Disposition

Source:

Endogenous

Biological location:

Tissue and substructures:

Epidermis

Biofluid and excreta:

Cell and elements:

Extracellular

Subcellular:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Osmolyte

Molecular messenger:

Signaling molecule

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Hydroxidodioxidosulfidosulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-2900000000-0340aa179a944cddc03f	Spectrum
Predicted GC-MS	Hydroxidodioxidosulfidosulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hydroxidodioxidosulfidosulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-9200000000-8d6f9db7b85e719b5336	2018-05-17	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-05fr-9000000000-5140dc89fca222f5cb69	2018-05-17	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0ab9-9000000000-2876b0d2bddab26086e9	2018-05-17	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2900000000-cfd5e2fee5605aa6f365	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-14f35b6955762fa5ef9c	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pk-9300000000-6d71fc2acfdc5c953636	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-4fefeb50f8b5131bb095	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-25562aa85ac0e34c2f5b	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1900000000-c55a98b5b4d32b24a3cd	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-9600000000-91b94305c2dea2ac1a55	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-9700000000-2a1ba4afd4c6e16c135f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-788341845848b1bd60e2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-8713d6562312e043b633	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-8713d6562312e043b633	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-8713d6562312e043b633	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Hydroxidodioxidosulfidosulfate (FDB034578)

Structure for FDB034578 (Hydroxidodioxidosulfidosulfate)