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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:28 UTC
Update Date2019-07-23 06:12:25 UTC
HMDB IDHMDB0033053
Secondary Accession Numbers
  • HMDB33053
Metabolite Identification
Common NameEthyl propyl disulfide
DescriptionEthyl propyl disulfide, also known as 1-(ethyldisulfanyl)propane or 3,4-dithiaheptane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl propyl disulfide is possibly neutral. Ethyl propyl disulfide is a garlic, green, and onion tasting compound. Outside of the human body, ethyl propyl disulfide has been detected, but not quantified in, a few different foods, such as fruits, herbs and spices, and onion-family vegetables. This could make ethyl propyl disulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563862345
Synonyms
ValueSource
Ethyl propyl disulphideGenerator
1-(Ethyldisulfanyl)propaneHMDB
3,4-DithiaheptaneHMDB
Disulfide, ethyl propylHMDB
Ethyl N-propyl disulfideHMDB
Ethyl N-propyl disulphideHMDB
1-(Ethyldisulphanyl)propaneGenerator
Chemical FormulaC5H12S2
Average Molecular Weight136.279
Monoisotopic Molecular Weight136.038041764
IUPAC Name1-(ethyldisulfanyl)propane
Traditional Nameethyl propyl disulfide
CAS Registry Number30453-31-7
SMILES
CCCSSCC
InChI Identifier
InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3
InChI KeySNGRPWPVGSSZGV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP3.01ALOGPS
logP2.53ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.11 m³·mol⁻¹ChemAxon
Polarizability16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9100000000-02daccfd2a60df67cf26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5900000000-3bfb34fc4f8e07b63586Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-fc40d16103721494f4d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tc-9000000000-18ea70ea778ce16c23f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4u-4900000000-1f794af9ebdcdb000773Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08ou-9100000000-9cd63a4740b21ca606c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d1b2b8230d8fd61f992aSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011046
KNApSAcK IDNot Available
Chemspider ID32539
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound35349
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .