Record Information
Version1.0
Creation date2011-09-21 00:26:26 UTC
Update date2015-07-21 06:57:35 UTC
Primary IDFDB023216
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethylbenzimidazole
DescriptionDimethylbenzimidazole, also known as dimedazol, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Dimethylbenzimidazole exists in all living organisms, ranging from bacteria to humans. Dimethylbenzimidazole has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make dimethylbenzimidazole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dimethylbenzimidazole.
CAS Number582-60-5
Structure
Thumb
Synonyms
SynonymSource
DimedazolChEBI
DimedazoleChEBI
DimesolChEBI
DimezolChEBI
5,6-DimethylbenzimidazoleKegg
5,6-Dimethyl-1H-benzimidazoleHMDB
DimezolDimedazolHMDB
5,6-Dimethylbenzimidazole hydrochlorideMeSH, HMDB
5,6-dimethyl-1H-Benzimidazolehmdb
Dimezol (VAN)hmdb
Predicted Properties
PropertyValueSource
Water Solubility2.08 g/LALOGPS
logP1.88ALOGPS
logP2.29ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.73ChemAxon
pKa (Strongest Basic)6.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.05 m³·mol⁻¹ChemAxon
Polarizability16.47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10N2
IUPAC name5,6-dimethyl-1H-1,3-benzodiazole
InChI IdentifierInChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
InChI KeyLJUQGASMPRMWIW-UHFFFAOYSA-N
Isomeric SMILESCC1=CC2=C(C=C1C)N=CN2
Average Molecular Weight146.1891
Monoisotopic Molecular Weight146.08439833
Classification
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
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
GC-MSDimethylbenzimidazole, non-derivatized, GC-MS Spectrumsplash10-000t-2900000000-cf01975179c82b56a747Spectrum
GC-MSDimethylbenzimidazole, 1 TMS, GC-MS Spectrumsplash10-0gb9-5790000000-e422b94d0cbe1bd0345eSpectrum
GC-MSDimethylbenzimidazole, non-derivatized, GC-MS Spectrumsplash10-000t-2900000000-cf01975179c82b56a747Spectrum
GC-MSDimethylbenzimidazole, non-derivatized, GC-MS Spectrumsplash10-0gb9-5790000000-e422b94d0cbe1bd0345eSpectrum
GC-MSDimethylbenzimidazole, non-derivatized, GC-MS Spectrumsplash10-000t-1900000000-1cc9a65e6235151e4820Spectrum
GC-MSDimethylbenzimidazole, non-derivatized, GC-MS Spectrumsplash10-0gb9-2590000000-7f1dc8fd34bdb99d58f6Spectrum
Predicted GC-MSDimethylbenzimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-0900000000-94a00940d804552f77d0Spectrum
Predicted GC-MSDimethylbenzimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDimethylbenzimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-0900000000-d879a610883483e63326Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-1900000000-7810390c926bc0a2238aSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000t-3900000000-0e438f149c15e3ba2238Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000t-1900000000-286b3359932c2c63dc23Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-4900000000-4e9fbfe2a1943cc865e5Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-0900000000-4a48df4993767b5c4effSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-0002-0900000000-93fb22bfd73cbaaecda9Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-5f138fc55912e09c04f8Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000t-0900000000-0ac7250afc1fd38defe3Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-941f6c90a92fad755dd0Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-4900000000-9778293bbdebe312995bSpectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0002-0900000000-0581e550bdf15c825ed1Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-4900000000-f22be5bed413f1b519e8Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-677d27a4db0421a0c22dSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-3c2aee6880c85391a739Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-86d65abcc3c20eeaa9b7Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-25408408c64689b319eeSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-4cefb2993f948a46e8e8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-92df1f58e19215585f6aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-a09abdb85c0cd0766165Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-2900000000-7ad608a4dad05614e995Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2f5826366923dad35341Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-685b19fc37ae77b7006bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-3900000000-1e116130bd866fe7fc71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-8ffc0ea3ec7f7e0434b8Spectrum
NMRNot Available
ChemSpider ID655
ChEMBL IDCHEMBL351132
KEGG Compound IDC03114
Pubchem Compound ID675
Pubchem Substance IDNot Available
ChEBI ID15890
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03701
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDDMD
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
Pathways
NameSMPDB LinkKEGG Link
Riboflavin MetabolismSMP00070 map00740
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference