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Showing NP-Card for Dimethyl diselenide (NP0047575)

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Record Information
Version2.0
Created at2022-03-17 20:42:25 UTC
Updated at2022-03-17 20:42:26 UTC
NP-MRD IDNP0047575
Secondary Accession NumbersNone
Natural Product Identification
Common 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. Outside of the human body, 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.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047575 (Dimethyl diselenide)


  Mrv0541 05061306592D          

  4  3  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for NP0047575 (Dimethyl diselenide)

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3D SDF for NP0047575 (Dimethyl diselenide)

  Mrv0541 05061306592D          

  4  3  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[Se][Se]C

> <INCHI_IDENTIFIER>
InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3

> <INCHI_KEY>
VLXBWPOEOIIREY-UHFFFAOYSA-N

> <FORMULA>
C2H6Se2

> <MOLECULAR_WEIGHT>
187.99

> <EXACT_MASS>
189.879993848

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.489595266220796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methyldiselanyl)methane

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.3468

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.79

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl diselenide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047575 (Dimethyl diselenide)
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PDB for NP0047575 (Dimethyl diselenide)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Se   UNK     0       1.540   0.000   0.000  0.00  0.00          Se+0
HETATM    4 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0047575 (Dimethyl diselenide)
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SMILES for NP0047575 (Dimethyl diselenide)
C[Se][Se]C
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INCHI for NP0047575 (Dimethyl diselenide)
InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3
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View in JSmol
Synonyms
ValueSource
Methyl diselenideHMDB
DimethyldiselenideHMDB
(CH3Se)2HMDB
1,2-DimethyldiselaneHMDB
Diselenide, dimethylHMDB
DiselenobismethaneHMDB
Methyl diselenide, 8ciHMDB
Chemical FormulaC2H6Se2
Average Mass187.9900 Da
Monoisotopic Mass189.87999 Da
IUPAC Name(methyldiselanyl)methane
Traditional Namedimethyl diselenide
CAS Registry Number7101-31-7
SMILES
C[Se][Se]C
InChI Identifier
InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3
InChI KeyVLXBWPOEOIIREY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumFooDB
Chemical Taxonomy
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
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
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
HMDB IDHMDB0033208  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011221  
KNApSAcK IDNot Available
Chemspider ID21967  
KEGG Compound IDNot Available
BioCyc IDCPD-12006  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23496  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available