DIALLYL TRISULFIDE (CHEM005315)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:00:31 UTC
Update Date2016-11-09 01:09:31 UTC
Accession NumberCHEM005315
Identification
Common NameDIALLYL TRISULFIDE
ClassSmall Molecule
DescriptionAn organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(CH2=CHCH2S)2SChEBI
Allyl trisulfideChEBI
DATSChEBI
Di-2-propenyl trisulfideChEBI
Allyl trisulphideGenerator
Di-2-propenyl trisulphideGenerator
1,3-DiallyltrisulfaneHMDB
4,5,6-Trithia-1,8-nonadieneHMDB
AllitridumHMDB, MeSH
Allyl trisulfide, 8ciHMDB
DasuansuHMDB, MeSH
DATHMDB
Diallyl trisulfideHMDB
Diallyl trisulphideHMDB, Generator
DiallyltrisulfideHMDB
FEMA 3265HMDB
Prop-2-enyl prop-2-enylthio disulfideHMDB
Trisulfide, di-2-propenylHMDB
Trisulfide, di-2-propenyl (9ci)HMDB
AllitridiMeSH, HMDB
AllitridinMeSH
Chemical FormulaC6H10S3
Average Molecular Mass178.339 g/mol
Monoisotopic Mass177.994 g/mol
CAS Registry Number2050-87-5
IUPAC Namebis(prop-2-en-1-yl)trisulfane
Traditional Namediallyl trisulfide
SMILESC=CCSSSCC=C
InChI IdentifierInChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyUBAXRAHSPKWNCX-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).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Allyl sulfur compound
  • 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 Solubility0.078 g/LALOGPS
logP2.74ALOGPS
logP3.36ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-dbd693c16190f794629eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4900000000-d79fee8148d306b41d20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-ec53892ad49b35ea6d5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ac681e68681002c545e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-fb56ca85aaa80f27a46dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9500000000-093de357f96e5877205fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-9400000000-dbf70002cb676148331dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9800000000-a653cb204060da85c10dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-75d061bdc54bfc6e5130Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vx-9000000000-cb19615925c1ca202fcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0nt9-7900000000-42392bca759dbf763404Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-9000000000-f15a9d40d1201dfed0abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-038f03fd7110591edb43Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0031154
FooDB IDFDB003168
Phenol Explorer IDNot Available
KNApSAcK IDC00050530
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDiallyl_trisulfide
Chemspider ID15481
ChEBI ID78492
PubChem Compound ID16315
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10757551
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11020449
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22020565
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22137902
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22143535
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22525868
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22578287
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22595511
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22736270
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22919419
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=23073793
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=23139364
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=23412769
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=23430952
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=23453443
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=23811270
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=23859039
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=24084732
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=24295472
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=24309133
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=24415872
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=24440170
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=24460275
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=24487688
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=24489685
26. https://www.ncbi.nlm.nih.gov/pubmed/?term=24557053
27. https://www.ncbi.nlm.nih.gov/pubmed/?term=24788927
28. https://www.ncbi.nlm.nih.gov/pubmed/?term=3791995
29. https://www.ncbi.nlm.nih.gov/pubmed/?term=5135721
30. https://www.ncbi.nlm.nih.gov/pubmed/?term=8024350
31. https://www.ncbi.nlm.nih.gov/pubmed/?term=9654398
32. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.