NAV

Mercaptoethanol

Identification

Generic Name
Mercaptoethanol
DrugBank Accession Number
DB03345
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 78.133
Monoisotopic: 78.013935504
Chemical Formula
C2H6OS
Synonyms
  • 2-mercaptoethanol
  • beta-mercaptoethanol
  • Thiomonoglycol
External IDs
  • FEMA NO. 4582
  • NSC-3723
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
ULactoylglutathione lyaseNot AvailableHumans
UPyridoxine-5'-phosphate oxidaseNot AvailableHumans
UGlucose--fructose oxidoreductaseNot AvailableZymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
UAlpha-1-antitrypsinNot AvailableHumans
UPyridoxine/pyridoxamine 5'-phosphate oxidaseNot AvailableEscherichia coli (strain K12)
UGalectin-1Not AvailableHumans
UProtein ninBNot AvailableEnterobacteria phage lambda
UPolycomb protein SCMH1Not AvailableHumans
UEndonuclease IIINot AvailableHelicobacter pylori (strain ATCC 700392 / 26695)
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thiols
Sub Class
Alkylthiols
Direct Parent
Alkylthiols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alkylthiol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
primary alcohol, alkanethiol (CHEBI:41218) / a small molecule (2-MERCAPTOETHANOL)
Affected organisms
Not Available

Chemical Identifiers

UNII
14R9K67URN
CAS number
60-24-2
InChI Key
DGVVWUTYPXICAM-UHFFFAOYSA-N
InChI
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
IUPAC Name
2-sulfanylethan-1-ol
SMILES
OCCS

References

General References
Not Available
KEGG Compound
C00928
PubChem Compound
1567
PubChem Substance
46506852
ChemSpider
1512
BindingDB
7971
ChEBI
41218
ChEMBL
CHEMBL254951
ZINC
ZINC000008216595
PDBe Ligand
BME
Wikipedia
2-Mercaptoethanol
PDB Entries
102l / 103l / 107l / 108l / 109l / 110l / 112l / 113l / 114l / 115l …
show 988 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 °CPhysProp
boiling point (°C)158 °CPhysProp
water solubility1E+006 mg/LMERCK INDEX (1996)
pKa9.72 (at 25 °C)SERGEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility29.2 mg/mLALOGPS
logP0.11ALOGPS
logP-0.11Chemaxon
logS-0.43ALOGPS
pKa (Strongest Acidic)9.97Chemaxon
pKa (Strongest Basic)-2.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity20.74 m3·mol-1Chemaxon
Polarizability8.19 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8926
Blood Brain Barrier+0.8278
Caco-2 permeable+0.5546
P-glycoprotein substrateNon-substrate0.7663
P-glycoprotein inhibitor INon-inhibitor0.9641
P-glycoprotein inhibitor IINon-inhibitor0.985
Renal organic cation transporterNon-inhibitor0.9055
CYP450 2C9 substrateNon-substrate0.8461
CYP450 2D6 substrateNon-substrate0.8743
CYP450 3A4 substrateNon-substrate0.8139
CYP450 1A2 substrateNon-inhibitor0.7207
CYP450 2C9 inhibitorNon-inhibitor0.9237
CYP450 2D6 inhibitorNon-inhibitor0.9682
CYP450 2C19 inhibitorNon-inhibitor0.9302
CYP450 3A4 inhibitorNon-inhibitor0.9553
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9012
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.5562
BiodegradationNot ready biodegradable0.6645
Rat acute toxicity2.4737 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8603
hERG inhibition (predictor II)Non-inhibitor0.9212
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/MSsplash10-03di-9000000000-a1607e8f56f49fb7e543
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d4e46a82ab93c569808d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-31a62f20aa539fd96118
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-72440581e9fc707a2e97
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-dc9c1e7bc1410233b381
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-c8e65a8a63ce8134918c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-100.2591002
predicted
DarkChem Lite v0.1.0
[M-H]-100.2492002
predicted
DarkChem Lite v0.1.0
[M-H]-117.19883
predicted
DeepCCS 1.0 (2019)
[M+H]+101.6807002
predicted
DarkChem Lite v0.1.0
[M+H]+101.2429002
predicted
DarkChem Lite v0.1.0
[M+H]+119.02556
predicted
DeepCCS 1.0 (2019)
[M+Na]+100.9880002
predicted
DarkChem Lite v0.1.0
[M+Na]+101.0655002
predicted
DarkChem Lite v0.1.0
[M+Na]+126.26165
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Lysozyme
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. [Article]
  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. [Article]
Details2. Lactoylglutathione lyase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B. Requ...
Gene Name
GLO1
Uniprot ID
Q04760
Uniprot Name
Lactoylglutathione lyase
Molecular Weight
20777.515 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. [Article]
  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. [Article]
Details3. Pyridoxine-5'-phosphate oxidase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxamine-phosphate oxidase activity
Specific Function
Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
Gene Name
PNPO
Uniprot ID
Q9NVS9
Uniprot Name
Pyridoxine-5'-phosphate oxidase
Molecular Weight
29987.79 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. [Article]
  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. [Article]
Details4. Glucose--fructose oxidoreductase
Kind
Protein
Organism
Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)
Pharmacological action
Unknown
General Function
Glucose-fructose oxidoreductase activity
Specific Function
Not Available
Gene Name
gfo
Uniprot ID
Q07982
Uniprot Name
Glucose--fructose oxidoreductase
Molecular Weight
47189.15 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. [Article]
  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. [Article]
Details5. Alpha-1-antitrypsin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase inhibitor activity
Specific Function
Inhibitor of serine proteases. Its primary target is elastase, but it also has a moderate affinity for plasmin and thrombin. Irreversibly inhibits trypsin, chymotrypsin and plasminogen activator. T...
Gene Name
SERPINA1
Uniprot ID
P01009
Uniprot Name
Alpha-1-antitrypsin
Molecular Weight
46736.195 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. [Article]
  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. [Article]
Details6. Pyridoxine/pyridoxamine 5'-phosphate oxidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxamine-phosphate oxidase activity
Specific Function
Catalyzes the oxidation of either pyridoxine 5'-phosphate (PNP) or pyridoxamine 5'-phosphate (PMP) into pyridoxal 5'-phosphate (PLP).
Gene Name
pdxH
Uniprot ID
P0AFI7
Uniprot Name
Pyridoxine/pyridoxamine 5'-phosphate oxidase
Molecular Weight
25544.975 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. [Article]
  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. [Article]
Details7. Galectin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Lectin that binds beta-galactoside and a wide array of complex carbohydrates. Plays a role in regulating apoptosis, cell proliferation and cell differentiation. Inhibits CD45 protein phosphatase ac...
Gene Name
LGALS1
Uniprot ID
P09382
Uniprot Name
Galectin-1
Molecular Weight
14715.57 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details8. Protein ninB
Kind
Protein
Organism
Enterobacteria phage lambda
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
ninB
Uniprot ID
P03765
Uniprot Name
Protein ninB
Molecular Weight
16647.935 Da
Details9. Polycomb protein SCMH1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor activity, sequence-specific dna binding
Specific Function
Associates with Polycomb group (PcG) multiprotein complexes; the complex class is required to maintain the transcriptionally repressive state of some genes.
Gene Name
SCMH1
Uniprot ID
Q96GD3
Uniprot Name
Polycomb protein SCMH1
Molecular Weight
73353.335 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details10. Endonuclease III
Kind
Protein
Organism
Helicobacter pylori (strain ATCC 700392 / 26695)
Pharmacological action
Unknown
General Function
Endonuclease activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
O25323
Uniprot Name
Endonuclease III
Molecular Weight
25286.105 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52