Basic information
- CAS
3483-12-3- Standard SMILES
OC(CS)C(O)CS- InChIKey
VHJLVAABSRFDPM-UHFFFAOYSA-N- Molecular formula
- C4H10O2S2
- Average molar mass
- 154.3 g/mol
- Monoisotopic mass
- 154.01222156
Overview
1,4-dithiothreitol is the threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. It has a role as a chelator, a reducing agent and a human metabolite. It is a dithiol and a 1,4-dimercaptobutane-2,3-diol.
Names & identifiers
- Preferred name
- 1,4-Dimercapto-2,3-butanediol
- IUPAC
- 1,4-bis(sulfanyl)butane-2,3-diol
- English name
- 1,4-dimercaptobutane-2,3-diol
- Molecular formula
- C4H10O2S2
- Molecular weight
- 154.25
Names & synonyms
1,4-Dimercaptobutane-2,3-diol7634-42-62,3-Butanediol, 1,4-dimercapto-1,4-dimercapto-2,3-butanediolCHEBI:25189DTXSID80859811RefChem:416804GlyTouCan:G05560BADTXCID10209709G05560BA231-563-2dl-Dithiothreitol
Show more names
diothiothreitol
1,4-bis(sulfanyl)butane-2,3-diol1,4-Dithio-dl-threitol1,4-disulfanylbutane-2,3-diolrac-DithiothreitolDL-2,3-Dihydroxy-1,4-butanedithiol1,4-Bissulfanylbutane-2,3-diol16096-97-227565-41-9
Database identifiers
- CAS
3483-12-3、7634-42-6- PubChem CID
- 19001
- DTXSID
DTXSID80859811- ChEMBL
CHEMBL47903- ChEBI
CHEBI:18320- EC Number
- 231-563-2
- Nikkaji
- J307.897C
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 52
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds (Alcohols)
Physical DescriptionWhite powder with an unpleasant odor; [Alfa Aesar MSDS]
Physicochemical properties
- EPA Substance Registry System
- 2 · 2,3-Butanediol, 1,4-dimercapto- (7634-42-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Hazards Summary
Causes change in righting reflex and alteration of operant conditioning in acute intraperitoneal studies of rats; Intraperitoneal LD50 (mouse) = 169 mg/kg; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See 1,4-Dithiothreitol.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (98.1%)
Acute Tox. 4 (97.5%)
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,3-Butanediol, 1,4-dimercapto-: INACTIVE
Suppliers1 total
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
Additional notes
DefinitionChEBI: A glycol that is butane-2,3-diol in which a hydrogen from each of the methyl groups is replaced by a thiol group.
Related reactions
86 records
Compound notes
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