NAV

Dixanthogen

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

Identification

Generic Name
Dixanthogen
DrugBank Accession Number
DB13712
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 242.38
Monoisotopic: 241.956364258
Chemical Formula
C6H10O2S4
Synonyms
  • Dixanthogen
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

ATC Codes
P03AA01 — Dixanthogen
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Organic disulfides
Sub Class
Not Available
Direct Parent
Organic disulfides
Alternative Parents
Sulfenyl compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic disulfide / Organic oxygen compound / Organooxygen compound / Sulfenyl compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
thiocarbonyl compound (CHEBI:82241)
Affected organisms
Not Available

Chemical Identifiers

UNII
RN4CQ46FDM
CAS number
502-55-6
InChI Key
FVIGODVHAVLZOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3
IUPAC Name
ethoxy[(ethoxymethanethioyl)disulfanyl]methanethione
SMILES
CCOC(=S)SSC(=S)OCC

References

General References
Not Available
KEGG Compound
C19120
ChemSpider
9975
ChEBI
82241
ChEMBL
CHEMBL331743
ZINC
ZINC000001595003
Wikipedia
Dixanthogen

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0108 mg/mLALOGPS
logP3.04ALOGPS
logP4.46Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area18.46 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity65.04 m3·mol-1Chemaxon
Polarizability23.19 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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-0910000000-e20e10b54a18d1970e8b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-20514b0858209b872d77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4900000000-a714205e16d8251c001d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-9000000000-1e803ce8c4fbf27dfb63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03mi-9400000000-467b1baaa1d62738daff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-ba0cbe1a3b098389c064
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]-159.6112099
predicted
DarkChem Lite v0.1.0
[M-H]-159.7836099
predicted
DarkChem Lite v0.1.0
[M-H]-140.55367
predicted
DeepCCS 1.0 (2019)
[M+H]+159.8892099
predicted
DarkChem Lite v0.1.0
[M+H]+160.4711099
predicted
DarkChem Lite v0.1.0
[M+H]+143.15123
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.1272099
predicted
DarkChem Lite v0.1.0
[M+Na]+160.0128099
predicted
DarkChem Lite v0.1.0
[M+Na]+152.3255
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:47 / Updated at February 21, 2021 18:54