ContaminantDB: ALLYL DISULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:19 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004652

Identification

Common Name

ALLYL DISULFIDE

Class

Small Molecule

Description

An organic disulfide where the organic group specified is allyl. It has been isolated from garlic and other species of the genus Allium.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Propenyl disulphide	ChEBI
3,3'-Disulfanediylbis(prop-1-ene)	ChEBI
3,3'-Dithiobis(prop-1-ene)	ChEBI
3-(Allyldisulfanyl)-1-propene	ChEBI
4,5-Dithia-1,7-octadiene	ChEBI
Allyl disulfide	ChEBI
Diallyl disulphide	ChEBI
2-Propenyl disulfide	Generator
3,3'-Disulphanediylbis(prop-1-ene)	Generator
3-(Allyldisulphanyl)-1-propene	Generator
Allyl disulphide	Generator
Diallyl disulfide	Generator
Di-2-propenyl disulphide, 9ci	Generator
FEMA 2028	HMDB
Garlicin?	HMDB
Allitin	HMDB
Garlicin	HMDB
Allyll disulfide	HMDB
1,2-(2-Propenyl)-disulphane	HMDB

Chemical Formula

C₆H₁₀S₂

Average Molecular Mass

146.274 g/mol

Monoisotopic Mass

146.022 g/mol

CAS Registry Number

2179-57-9

IUPAC Name

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

Traditional Name

garlicin

SMILES

C=CCSSCC=C

InChI Identifier

InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

InChI Key

PFRGXCVKLLPLIP-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
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:4488 )

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	0.1 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.76	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.42 m³·mol⁻¹	ChemAxon
Polarizability	16.4 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)	splash10-0006-9000000000-4339fab2bebf0f0edead	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4339fab2bebf0f0edead	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-3c9e908cce8cd1e879b1	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	splash10-0002-3900000000-9c371e3186390c01f001	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9400000000-b59d5745fd0de15330c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0096-9000000000-19b665839042f6ee1fe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-8ce4d0f7b3fe00f0be04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-b1cb4486db4015ba6051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdx-9200000000-c21f3e04b48075ba35b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9200000000-405bb2d5265314dcf940	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-f1b1fa16e4f4df7e897a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02mi-9000000000-3ad51ebb7ed9cc9fe39b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5900000000-ad48a60217abba68e11d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9100000000-cae86b0a41c4ddeda9f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-8f43dc3308ac3b618245	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9100000000-42fd8ee78e535ee254d1	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum