ContaminantDB: Diethyl dithiobis(thionoformate) (EXD)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:34:50 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM007982

Identification

Common Name

Diethyl dithiobis(thionoformate) (EXD)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
EXD	Kegg
O-Ethyl (ethoxycarbothioyldisulfanyl)methanethioic acid	Generator
O-Ethyl (ethoxycarbothioyldisulphanyl)methanethioate	Generator
O-Ethyl (ethoxycarbothioyldisulphanyl)methanethioic acid	Generator
Ethyl xanthogen disulfide	MeSH
Herbisan	MeSH
Sulfasan	MeSH
Dixanthogen	MeSH
Auligen	MeSH
Bisethylxanthogen	MeSH
Bexide	MeSH
Ethoxy[(ethoxymethanethioyl)disulphanyl]methanethione	Generator

Chemical Formula

C₆H₁₀O₂S₄

Average Molecular Mass

242.380 g/mol

Monoisotopic Mass

241.956 g/mol

CAS Registry Number

502-55-6

IUPAC Name

ethoxy[(ethoxymethanethioyl)disulfanyl]methanethione

Traditional Name

aulin

SMILES

CCOC(=S)SSC(=S)OCC

InChI Identifier

InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3

InChI Key

FVIGODVHAVLZOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Substituents

Organic disulfide
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

thiocarbonyl compound (CHEBI:82241 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.04	ALOGPS
logP	4.46	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.04 m³·mol⁻¹	ChemAxon
Polarizability	23.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006y-8960000000-63f573939310d7530371	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-5920000000-305f0404eab88f90662b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9100000000-1b2d84ed637346352a87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6x-4940000000-dfda4effb543c7680940	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9510000000-57eb519f8a0f28ed9b41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-9600000000-2167bc08f639c71dbe73	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB13712

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Dixanthogen

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C19120

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Diethyl dithiobis(thionoformate) (EXD) (CHEM007982)

Structure for CHEM007982: Diethyl dithiobis(thionoformate) (EXD)