2-Hydroxyethyl Disulfide

Identification

Name
2-Hydroxyethyl Disulfide
Accession Number
DB02486
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 154.251
Monoisotopic: 154.012220944
Chemical Formula
C4H10O2S2
Synonyms
Not Available
External IDs
  • NSC-33920

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutathione S-transferase A1Not AvailableHumans
ULysozymeNot AvailableEnterobacteria phage T4
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
Medicalerrors
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Organic disulfides
Sub Class
Dialkyldisulfides
Direct Parent
Dialkyldisulfides
Alternative Parents
Sulfenyl compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Dialkyldisulfide / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol / Sulfenyl compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organic disulfide (CHEBI:43136) / a small molecule (CPD0-1885)

Chemical Identifiers

UNII
45543L74BS
CAS number
1892-29-1
InChI Key
KYNFOMQIXZUKRK-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
IUPAC Name
2-[(2-hydroxyethyl)disulfanyl]ethan-1-ol
SMILES
OCCSSCCO

References

General References
Not Available
PubChem Compound
15906
PubChem Substance
46508790
ChemSpider
15117
ChEBI
43136
ChEMBL
CHEMBL1233278
ZINC
ZINC000001665970
PDBe Ligand
HED
PDB Entries
181l / 182l / 183l / 184l / 185l / 186l / 187l / 188l / 191l / 192l
show 167 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)25-27 °CPhysProp
boiling point (°C)158-163 °C at 3.50E+00 mm HgPhysProp
Predicted Properties
PropertyValueSource
Water Solubility36.5 mg/mLALOGPS
logP-0.03ALOGPS
logP-0.54ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.9 m3·mol-1ChemAxon
Polarizability15.96 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9815
Blood Brain Barrier+0.8346
Caco-2 permeable+0.5062
P-glycoprotein substrateNon-substrate0.7687
P-glycoprotein inhibitor INon-inhibitor0.9105
P-glycoprotein inhibitor IINon-inhibitor0.9579
Renal organic cation transporterNon-inhibitor0.8785
CYP450 2C9 substrateNon-substrate0.8796
CYP450 2D6 substrateNon-substrate0.8545
CYP450 3A4 substrateNon-substrate0.7981
CYP450 1A2 substrateNon-inhibitor0.8795
CYP450 2C9 inhibitorNon-inhibitor0.8658
CYP450 2D6 inhibitorNon-inhibitor0.9434
CYP450 2C19 inhibitorNon-inhibitor0.8979
CYP450 3A4 inhibitorNon-inhibitor0.8973
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8507
Ames testNon AMES toxic0.8341
CarcinogenicityCarcinogens 0.5102
BiodegradationNot ready biodegradable0.5843
Rat acute toxicity2.9190 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6676
hERG inhibition (predictor II)Non-inhibitor0.9017
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Glutathione transferase activity
Specific Function
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name
GSTA1
Uniprot ID
P08263
Uniprot Name
Glutathione S-transferase A1
Molecular Weight
25630.785 Da
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Enzymes

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Substrate
General Function
Glutathione transferase activity
Specific Function
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name
GSTA1
Uniprot ID
P08263
Uniprot Name
Glutathione S-transferase A1
Molecular Weight
25630.785 Da
References
  1. Begas P, Staudacher V, Deponte M: Systematic re-evaluation of the bis(2-hydroxyethyl)disulfide (HEDS) assay reveals an alternative mechanism and activity of glutaredoxins. Chem Sci. 2015 Jul 1;6(7):3788-3796. doi: 10.1039/c5sc01051a. Epub 2015 May 19. [PubMed:29218148]
  2. Espinoza HM, Shireman LM, McClain V, Atkins W, Gallagher EP: Cloning, expression and analysis of the olfactory glutathione S-transferases in coho salmon. Biochem Pharmacol. 2013 Mar 15;85(6):839-48. doi: 10.1016/j.bcp.2012.11.018. Epub 2012 Dec 19. [PubMed:23261526]
  3. Stourman NV, Branch MC, Schaab MR, Harp JM, Ladner JE, Armstrong RN: Structure and function of YghU, a nu-class glutathione transferase related to YfcG from Escherichia coli. Biochemistry. 2011 Feb 22;50(7):1274-81. doi: 10.1021/bi101861a. Epub 2011 Jan 24. [PubMed:21222452]

Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:17