Unithiol

HCID 2724039CAS 4076-02-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=S(=O)([O-])CC(S)CS.[Na+]
InChIKey: FGGPAWQCCGEWTJ-UHFFFAOYSA-M
Molecular formula: C3H7NaO3S3
Average molar mass: 210.3 g/mol
Monoisotopic mass: 209.94550136

Overview

A chelating agent used as an antidote to heavy metal poisoning.

Names & identifiers

Preferred name: Unithiol
IUPAC: sodium 2,3-bis(sulfanyl)propane-1-sulfonate
English name: 2,3-Dimercaptopropanesulfonic acid sodium salt
Molecular formula: C3H7NaO3S3
Molecular weight: 211.28

Names & synonyms

Unithiol4076-02-2Sodium 2,3-dimercapto-1-propanesulfonateSodium 2,3-dimercaptopropane-1-sulfonateUNITIOLsodium 2,3-dimercaptopropanesulfonate1-Propanesulfonic acid, 2,3-dimercapto-, monosodium salt690VN2L7TK2,3-Dimercaptopropane-1-sulfonate Sodium1-Sodium Sulfonate, 2,3-DimercaptopropaneSodium 2,3-DithiopropanesulfateDMPS Heyl

Show more names

DMPSUnithiolum2,3-Dimercaptopropylsulfonic acid sodium salt2,3-DIMERCAPTOPROPYLSULPHONIC ACID SODIUM SALT2,3-PROPANEDITHIOL-1-SULPHONIC ACID SODIUM SALTDimaval2,3-sulfonate

DMPS-HeylSodium 2,3-Dimercaptopropane Sulfonate2,3-Dimercaptopropane 1-Sodium SulfonateRefChem:9011282,3-Dithiopropanesulfate, Sodium2,3 Dimercaptopropanesulfonic Acid2,3 Dimercapto 1 propanesulfonic Acid2,3-Dimercaptopropane Sulfonate, Sodium

Database identifiers

CAS: 4076-02-2
PubChem CID: 2724039
DTXSID: DTXSID40958410
UNII: 690VN2L7TK
EC Number: 223-796-3
Nikkaji: J22.264J

Properties

Computed structural properties

Topological polar surface area: 67.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 160

Experimental & physicochemical properties

Chemical ClassesOther Uses -> Chelating Agents

Physical DescriptionSolid; [Merck Index]

Physicochemical properties

Melting point: 215 °C · 215 °C (dec.)
storage temp.: Inert atmosphere,Room Temperature
solubility: 2 O: · H2O: 0.1 g/mL, clear
Merck: 14 · 14,3210
BRN: 3734863 · 3734863
InChI: InChI=1S/C3H8O3S3.Na/c4-9(5,6)2-3(8)1-7;/h3,7-8H,1-2H2,(H,4,5,6);/q;+1/p-1
InChIKey: FGGPAWQCCGEWTJ-UHFFFAOYSA-M
SMILES: S([O-])(=O)(=O)CC(S)CS.[Na+]
CAS DataBase Reference: 4076 · 4076-02-2(CAS DataBase Reference)
FDA UNII: 690 VN2L7TK · 690VN2L7TK
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
RTECS: 6420000 · TZ6420000
F: 10 · 10-23

Safety & regulation

Hazard information

Hazards Summary · 1 item

Causes altered sleep time, muscle weakness, and dyspnea in subcutaneous lethal-dose studies of rats; Causes changes in blood serum composition in intermittent intravenous studies of dogs; [RTECS] Harmful by skin absorption; [Alfa Aesar MSDS] See THIOLS and 1,2-Ethanedithiol.

Toxicology

Adverse EffectsOther Poison - Chemical Asphyxiant

Safety data

F: 10-23
wgk: 3
rtecs: TZ6420000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Agents counteracting or neutralizing the action of POISONS.

Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.

Uses & manufacturing

UsesA chelating agent used in cases of metal poisoning; [Merck Index]

Applications

UsesSodium 2,3-Dimercaptopropane-1-sulfonate can be used in engineering or chemical process of preparation method of rare earth modified graphene reinforced metal matrix composite bar.