Record Information
Version1.0
Creation date2010-04-08 22:09:32 UTC
Update date2019-11-26 03:04:41 UTC
Primary IDFDB011221
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethyl diselenide
DescriptionDimethyl diselenide, also known as (CH3Se)2 or 1,2-dimethyldiselane, belongs to the class of organic compounds known as diselenides. These are organoselenium compounds with the general structure R-Se-Se-R' (R,R' = H or organic moiety). Dimethyl diselenide is possibly neutral. Dimethyl diselenide has been detected, but not quantified in, onion-family vegetables and soft-necked garlics. This could make dimethyl diselenide a potential biomarker for the consumption of these foods.
CAS Number7101-31-7
Structure
Thumb
Synonyms
SynonymSource
Methyl diselenideHMDB
DimethyldiselenideHMDB
(CH3Se)2HMDB
1,2-DimethyldiselaneHMDB
Diselenide, dimethylHMDB
DiselenobismethaneHMDB
Methyl diselenide, 8ciHMDB
Methyl diselenide, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility72.2 g/LALOGPS
logP-0.06ALOGPS
logP0.35ChemAxon
logS-0.42ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.79 m³·mol⁻¹ChemAxon
Polarizability8.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H6Se2
IUPAC name(methyldiselanyl)methane
InChI IdentifierInChI=1S/C2H6Se2/c1-3-4-2/h1-2H3
InChI KeyVLXBWPOEOIIREY-UHFFFAOYSA-N
Isomeric SMILESC[Se][Se]C
Average Molecular Weight187.99
Monoisotopic Molecular Weight189.879993848
Classification
Description Belongs to the class of organic compounds known as diselenides. These are organoselenium compounds with the general structure R-Se-Se-R' (R,R' = H or organic moiety).
KingdomOrganic compounds
Super ClassOrganometallic compounds
ClassOrganometalloid compounds
Sub ClassOrganoselenium compounds
Direct ParentDiselenides
Alternative Parents
Substituents
  • Diselenide group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 12.78%; H 3.22%; Se 84.00%DFC
Melting PointNot Available
Boiling PointBp15 63-65°DFC
Experimental Water Solubility0.1 mg/mL at 25 oCBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9500000000-cfc49e8289b57894f0adSpectrum
Predicted GC-MSDimethyl diselenide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9500000000-12d4ed89490a3eeb1141Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-0de3f55f253811aa0ebeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-ea321df13f87df5220d0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-af5f47251b86c8f20037Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-7900000000-6568b0595dc145aecc76Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-c4c1fdb2390ee247958cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9700000000-a4b423bdf05b2a18496aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c2d864e5db5274bb9794Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-e11dab38a23a86b14f86Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-6900000000-f35bc4c49045402a54c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9400000000-7a10692432d49e6d182cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-5900000000-695c3d11d44a0a07095eSpectrum
NMR
TypeDescriptionView
ChemSpider ID21967
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23496
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33208
CRC / DFC (Dictionary of Food Compounds) IDGGH58-H:GGH58-H
EAFUS IDNot Available
Dr. Duke IDDIMETHYL-DISELENIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).