ALLYL DISULFIDE (CHEM004652)

Record Information
Version1.0
Creation Date2016-05-19 01:53:19 UTC
Update Date2026-08-23 04:44:32 UTC
Accession NumberCHEM004652
Identification
Common NameALLYL DISULFIDE
ClassSmall 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
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Propenyl disulphideChEBI
3,3'-Disulfanediylbis(prop-1-ene)ChEBI
3,3'-Dithiobis(prop-1-ene)ChEBI
3-(Allyldisulfanyl)-1-propeneChEBI
4,5-Dithia-1,7-octadieneChEBI
Allyl disulfideChEBI
Diallyl disulphideChEBI
2-Propenyl disulfideGenerator
3,3'-Disulphanediylbis(prop-1-ene)Generator
3-(Allyldisulphanyl)-1-propeneGenerator
Allyl disulphideGenerator
Diallyl disulfideGenerator
Di-2-propenyl disulphide, 9ciGenerator
FEMA 2028HMDB
Garlicin?HMDB
AllitinHMDB
GarlicinHMDB
Allyll disulfideHMDB
1,2-(2-Propenyl)-disulphaneHMDB
Chemical FormulaC6H10S2
Average Molecular Mass146.274 g/mol
Monoisotopic Mass146.022 g/mol
CAS Registry Number2179-57-9
IUPAC Name3-(prop-2-en-1-yldisulfanyl)prop-1-ene
Traditional Namegarlicin
SMILESC=CCSSCC=C
InChI IdentifierInChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyPFRGXCVKLLPLIP-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.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.74ALOGPS
logP2.76ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.42 m³·mol⁻¹ChemAxon
Polarizability16.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033966
FooDB IDFDB003529
Phenol Explorer IDNot Available
KNApSAcK IDC00001243
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDiallyl_disulfide
Chemspider ID15730
ChEBI ID4488
PubChem Compound ID16590
Kegg Compound IDC08369
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11375895
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16462049
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17534841
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.