Showing Compound 1,4-Dithiothreitol (FDB029593)

Record Information

Version

1.0

Creation date

2011-09-21 01:58:09 UTC

Update date

2015-07-21 06:59:46 UTC

Primary ID

FDB029593

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,4-Dithiothreitol

Description

Dithiothreitol (DTT) is the common name for a small-molecule redox reagent known as Cleland's reagent. DTT has an epimeric compound, dithioerythritol. A common use of DTT is as a reducing or "deprotecting" agent for thiolated DNA. DTT is frequently used to reduce the disulfide bonds of proteins and, more generally, to prevent intramolecular and intermolecular disulfide bonds from forming between cysteine residues of proteins.

CAS Number

3483-12-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2R,3R)-1,4-Dimercaptobutane-2,3-diol	ChEBI
2,3-DIHYDROXY-1,4-dithiobutane	ChEBI
Cleland reagent	MeSH, HMDB
Cleland's reagent	MeSH, HMDB
Clelands reagent	MeSH, HMDB
Dithiothreitol	MeSH, HMDB
DL-Threo-1,4-dimercapto-2,3-butanediol	ChEBI
DL-threo-1,4-Dimercapto-2,3-butanediol	Kegg
DTT	manual
L-Dithiothreitol	ChEBI

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.14 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.28	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.84 m³·mol⁻¹	ChemAxon
Polarizability	15.68 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

C4H10O2S2

IUPAC name

(2R,3R)-1,4-disulfanylbutane-2,3-diol

InChI Identifier

InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1

InChI Key

VHJLVAABSRFDPM-IMJSIDKUSA-N

Isomeric SMILES

O[C@@H](CS)[C@@H](O)CS

Average Molecular Weight

154.251

Monoisotopic Molecular Weight

154.012220944

Classification

Description

Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Alkylthiol
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,4-dithiothreitol (CHEBI:42106 )

Ontology

Disposition

Source:

Endogenous

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Chelating agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,4-Dithiothreitol, 4 TMS, GC-MS Spectrum	splash10-00yr-4980000000-015b0bd9159f84485733	Spectrum
GC-MS	1,4-Dithiothreitol, non-derivatized, GC-MS Spectrum	splash10-00yr-4980000000-015b0bd9159f84485733	Spectrum
Predicted GC-MS	1,4-Dithiothreitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9100000000-3ef0f66522eb59a011a5	Spectrum
Predicted GC-MS	1,4-Dithiothreitol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0100-9440000000-305930033ccddc530afe	Spectrum
Predicted GC-MS	1,4-Dithiothreitol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-2357c61b9304010e6df2	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-d38dd45fa0d60f965b3d	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3900000000-09794da11f5c44ce035f	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-373bc79ecd0741d231d9	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-6900000000-658ff776b350aa570be3	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05gr-9200000000-1a1762c6117c49a4dfcb	2017-07-26	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-1900000000-49e7f21ce9c082bd3926	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fbi-9500000000-e8b7aed28d73a82bc0b8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-3ca3306ac8e2b74bba70	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-77ff0ef3bcfd35568f80	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-8bdea10a6a6a9b0bf267	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9000000000-6273ca380ee1abfa6fb4	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

18320

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13593

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

DTT

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

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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 1,4-Dithiothreitol (FDB029593)

Structure for FDB029593 (1,4-Dithiothreitol)