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Record Information
Version3.6
Creation Date2013-03-07 21:35:34 UTC
Update Date2016-02-11 07:54:50 UTC
HMDB IDHMDB59897
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzofuran, 4,7-dimethyl-
DescriptionBenzofuran, 4,7-dimethyl- belongs to the family of Benzofurans. These are organic compounds containing a benzene ring fused to a furan
Structure
Thumb
Synonyms
ValueSource
4,7-Dimethyl-1-benzofuranHMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name4,7-dimethyl-1-benzofuran
Traditional Namebenzofuran, 4,7-dimethyl-
CAS Registry NumberNot Available
SMILES
CC1=C2OC=CC2=C(C)C=C1
InChI Identifier
InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
InChI KeyInChIKey=PFXVPEGRXODMIQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Membrane (predicted from logP)
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 Solubility0.073 mg/mLALOGPS
logP3.56ALOGPS
logP3.16ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.98 m3·mol-1ChemAxon
Polarizability16.51 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21173254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB59897
Metagene LinkHMDB59897
METLIN IDNot Available
PubChem Compound33109
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available