Showing Compound Thiosulfate (FDB021921)

Record Information

Version

1.0

Creation date

2011-09-21 00:05:12 UTC

Update date

2015-10-09 22:30:48 UTC

Primary ID

FDB021921

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Thiosulfate

Description

Thiosulfate occurs naturally in hot springs and geysers, and is produced by certain biochemical processes. In the body, thiosulfate converts small amounts of cyanide ion into harmless products and plays a role in the biosynthesis of cysteine, a sulfur-containing amino acid that locks proteins into their correct three-dimensional shapes. Thiosulfate is not found in large quantities in nature. Solutions of thiosulfate break down into sulfur, sulfites, and sulfates when exposed to acids, light, metal ions, and bacteria. Thiosulfate is sometimes used as an antidote for cyanide poisoning. It reacts with cyanide to produce sulfite and thiocyanate ions: CN- + S2O32- SCN- + SO32- This reaction is catalyzed by an enzyme produced by cell mitochondria to neutralize small quantities of ingested cyanide (which occurs naturally in cassava root, lima beans, and almonds!). Thiosulfate is an intermediate in several biochemical pathways, including the synthesis of L-cysteine. Thiosulfate is manufactured by some cells by oxidation of elemental sulfur and by degradation of L-cysteine. Use: Photography (fixing agent to dissolve unchanged silver salts from exposed negatives), chrome tanning, removing chlorine in bleaching and papermaking, extraction of silver from its ores, dechlorination of water, mordant, reagent, bleaching, reducing agent in chrome dyeing, sequestrant in salt (up to 0.1%), antidote for cyanide poisoning. (Hawley's Condensed Chemical Dictionary) Source/Synthesis: Synthesis by dehydration of the pentahydrate at 105 degree. Alternatively formed by reaction of S2Cl2 with Na2O2 or by reduction of Na2S2O4 with sodium amalgam Use/Importance: Commercially available Biological Use/Importance: Cyanide antidote often administered with other antidotes, antifungal agent (ChemNetBase) Sodium thiosulfate is a common analytical reagent used in iodometric titration to analyze chlorine, bromine, and sulfide. Other uses are in bleaching paper pulp, bleaching straw, ivory, and bones, for removing chlorine from solutions, silver extraction from its ores, a mordant in dyeing and printing textiles, and as an antidote to cyanide poisoning. Another major application is in photography, where it is used as a fixer to dissolve unchanged silver salts from exposed negatives. (Handbook of Inorganic Chemicals) [HMDB]

CAS Number

14383-50-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
[SO3S](2-)	ChEBI
Hyposulfite	ChEBI
S2O3	ChEBI
S2O3(2-)	ChEBI
TETRATHIONATE	ChEBI
Thiosulfate ion(2-)	ChEBI
Thiosulphate	ChEBI
Trioxido-1kappa(3)O-disulfate(S--S)(2-)	ChEBI
Hyposulphite	Generator
TETRATHIONic acid	Generator
Thiosulfuric acid ion(2-)	Generator
Thiosulphate ion(2-)	Generator
Thiosulphuric acid ion(2-)	Generator
Thiosulfuric acid	Generator
Thiosulphuric acid	Generator
Trioxido-1kappa(3)O-disulfuric acid(S--S)(2-)	Generator
Trioxido-1kappa(3)O-disulphate(S--S)(2-)	Generator
Trioxido-1kappa(3)O-disulphuric acid(S--S)(2-)	Generator
S-Hydril	HMDB
Sodium hyposulfite	HMDB
Sodium oxide sulfide (na2S2O3)	HMDB
Sodium thiosulfate	HMDB
Sodium thiosulfate (na2S2O3)	HMDB
Sodium thiosulfate anhydrous	HMDB
Sodium thiosulphate	HMDB
Sodium thiosulphate (na2S2O3)	HMDB
Sodium thiosulphate anhydrous	HMDB
Sulfactol	HMDB
Thiosulfate ion	HMDB
Thiosulfuric acid (H2S2O3)	HMDB
Thiosulphate ion	HMDB
Thiosulfate	hmdb
Thiosulfic acid	hmdb

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	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.52 m³·mol⁻¹	ChemAxon
Polarizability	7.69 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

O3S2

IUPAC name

sulfanidesulfonate

InChI Identifier

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

InChI Key

DHCDFWKWKRSZHF-UHFFFAOYSA-L

Isomeric SMILES

[O-]S([S-])(=O)=O

Average Molecular Weight

112.128

Monoisotopic Molecular Weight

111.928885246

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

divalent inorganic anion (CHEBI:16094 )
sulfur oxoanion (CHEBI:16094 )
sulfur oxide (CHEBI:16094 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
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

Not Available

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-9200000000-8d6f9db7b85e719b5336	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-05fr-9000000000-5140dc89fca222f5cb69	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0ab9-9000000000-2876b0d2bddab26086e9	2012-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-ca0243d22ff1e52377a0	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-ea8f5087d8763ee850f4	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0il0-5900000000-3a093645a204ceb1b1c9	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-86c6406b4cedf7a6523d	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-9600000000-73a3216ef62b3069646c	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-5900000000-1b99e91e48442f1b5c46	2016-09-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

1054

ChEMBL ID

Not Available

KEGG Compound ID

C00320

Pubchem Compound ID

1084

Pubchem Substance ID

Not Available

ChEBI ID

16094

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00257

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

34610

KNApSAcK ID

Not Available

HET ID

THJ

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Thiosulfate

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

Name	Gene Name	UniProt ID
3-mercaptopyruvate sulfurtransferase	MPST	P25325
Thiosulfate sulfurtransferase/rhodanese-like domain-containing protein 1	TSTD1	Q8NFU3
Uridine 5'-monophosphate synthase	UMPS	P11172