ContaminantDB: ALLYL SULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:31 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004669

Identification

Common Name

ALLYL SULFIDE

Class

Small Molecule

Description

Di-2-propenyl sulfide is found in animal foods. Di-2-propenyl sulfide is present in Allium species, Japanese horseradish (Wasabia japonica) and black mustard (Brassica nigra) powder and cooked beef. Di-2-propenyl sulfide is formed by hydrolysis decomposition of cabbage. Di-2-propenyl sulfide is a flavouring ingredient. Neutriceutical with anti-cancer properties.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Allyl sulfide	Kegg
Allyl sulphide	Generator
Di-2-propenyl sulphide	Generator
3,3'-Thiobis-1-propene, 9ci	HMDB
3-(Allylsulfanyl)-1-propene	HMDB
4-Thia-1,6-heptadiene	HMDB
Allyl monosulfide	HMDB
Dially monosulfide	HMDB
Diallyl monosulfide	HMDB
Diallyl sulfide	HMDB
Diallyl sulphide	HMDB
Diallyl thioether	HMDB
Diallylsulfide	HMDB
FEMA 2042	HMDB
Thioallyl ether	HMDB
Garlic oil	HMDB
Di-2-propenyl-sulphane	Generator

Chemical Formula

C₆H₁₀S

Average Molecular Mass

114.209 g/mol

Monoisotopic Mass

114.050 g/mol

CAS Registry Number

592-88-1

IUPAC Name

3-(prop-2-en-1-ylsulfanyl)prop-1-ene

Traditional Name

oil garlic

SMILES

C=CCSCC=C

InChI Identifier

InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

InChI Key

UBJVUCKUDDKUJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Allyl sulfur compounds

Sub Class

Not Available

Direct Parent

Allyl sulfur compounds

Alternative Parents

Substituents

Allyl sulfur compound
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic sulfide (CHEBI:4489 )

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	0.26 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.48	ChemAxon
logS	-2.6	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	37.32 m³·mol⁻¹	ChemAxon
Polarizability	13.62 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0075-9000000000-0769cf2b720f4b1d3029	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0075-9000000000-0769cf2b720f4b1d3029	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-8c911a80cbc033714aff	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	splash10-014i-8900000000-ef1593bb56a98fb01078	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fu-9000000000-7775bfdd85ea6b8c5ee1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-2206bdb80fdbe2331f4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-8900000000-02638999a0813e3edbb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-9e3604136110408b2e14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0080-9000000000-f9b868c7f520945fbc31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-6ba7b0193ed0d1ba6340	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-9000000000-f6fcfbd60a55c5152b99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-62a850717e93ab9205fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-2dcaa57e558166f17942	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-08cbb9201e9344110d3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-73a0f75c42962c169885	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dm-9000000000-0c68c1a5c4edc15f7d94	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0036491

FooDB ID

FDB003585

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001244

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

11128

ChEBI ID

Not Available

PubChem Compound ID

11617

Kegg Compound ID

C08370

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.

ALLYL SULFIDE (CHEM004669)

Structure for CHEM004669: ALLYL SULFIDE