ContaminantDB: DIETHYL TRISULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:51 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005339

Identification

Common Name

DIETHYL TRISULFIDE

Class

Small Molecule

Description

Diethyl trisulfide is found in animal foods. Cystine thermal degradation product. Aroma constituent of salted pork, cooked beef and durian fruit (Durio zibethinus).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diethyl trisulphide	Generator
1,3-Diethyltrisulfane	HMDB
3,4,5-Trithiaheptane	HMDB
Ethyl trisulfide, 8ci	HMDB
Trisulfide, diethyl	HMDB
Diethyltrisulphane	Generator

Chemical Formula

C₄H₁₀S₃

Average Molecular Mass

154.317 g/mol

Monoisotopic Mass

153.994 g/mol

CAS Registry Number

3600-24-6

IUPAC Name

diethyltrisulfane

Traditional Name

diethyltrisulfane

SMILES

CCSSSCC

InChI Identifier

InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3

InChI Key

OPMRTBDRQRSNDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic trisulfides

Sub Class

Not Available

Direct Parent

Organic trisulfides

Alternative Parents

Substituents

Organic trisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.46 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.61	ChemAxon
logS	-2.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	42.34 m³·mol⁻¹	ChemAxon
Polarizability	16.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-9100000000-8e6768526118edc3057e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-9e77f036fbd078b38980	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9300000000-230d2083ae9498885068	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-9000000000-50cab9da9a5b2f2316dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-ac1f13d89474b58b6d8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9100000000-3ba7f1738ed70a36fcc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9200000000-aab2cce285eff4df8daa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-7bb8a41bd46f9b0ac844	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-7b5fbe1040c4b5d271a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-7089c36400c781c8da84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9300000000-c0816d7d7294434ddbd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-9000000000-361c29efd6add0ad0bd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9000000000-73f64e9740bfe3a6adea	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

Not Available

HMDB ID

HMDB0039524

FooDB ID

FDB019137

Phenol Explorer ID

Not Available

KNApSAcK ID

C00053067

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

69588

ChEBI ID

Not Available

PubChem Compound ID

77151

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

DIETHYL TRISULFIDE (CHEM005339)

Structure for CHEM005339: DIETHYL TRISULFIDE