NAV

Tetrasul

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tetrasul
DrugBank Accession Number
DB12838
Background

Tetrasul has been used in trials studying the treatment of Erythematous (Type One) Rosacea.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 324.04
Monoisotopic: 321.8944322
Chemical Formula
C12H6Cl4S
Synonyms
Not Available
External IDs
  • V-101
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
Not Available
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
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 diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Thioethers
Sub Class
Aryl thioethers
Direct Parent
Diarylthioethers
Alternative Parents
Thiophenol ethers / Chlorobenzenes / Aryl chlorides / Sulfenyl compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid / Chlorobenzene / Diarylthioether / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety / Organochloride
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organochlorine compound (CHEBI:82162) / Acaricides (C19032)
Affected organisms
Not Available

Chemical Identifiers

UNII
BEO7JP5U0R
CAS number
2227-13-6
InChI Key
QUWSDLYBOVGOCW-UHFFFAOYSA-N
InChI
InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
IUPAC Name
1,2,4-trichloro-5-[(4-chlorophenyl)sulfanyl]benzene
SMILES
ClC1=CC=C(SC2=C(Cl)C=C(Cl)C(Cl)=C2)C=C1

References

General References
Not Available
KEGG Compound
C19032
PubChem Compound
16685
PubChem Substance
347829003
ChemSpider
15822
ChEBI
82162
ChEMBL
CHEMBL1365576
ZINC
ZINC000002161992

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentRosacea Subtype 1 (Erythematotelangiectatic)1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.17e-05 mg/mLALOGPS
logP6.55ALOGPS
logP6.58Chemaxon
logS-7.4ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity77.96 m3·mol-1Chemaxon
Polarizability29.57 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-e5f849d1312609363d03
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-fbb56cba8b33d7e7877e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-ae1cc202bd3db35be60f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-6dc14eae78d1b69afd47
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0079000000-50361e46734aaab72659
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-1df205185b758212ae83
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]-148.3031223
predicted
DarkChem Lite v0.1.0
[M-H]-162.86803
predicted
DeepCCS 1.0 (2019)
[M+H]+165.22603
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.31917
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:37 / Updated at June 12, 2020 16:53