Showing Compound Card for Methoxydihydroxybenzofuran (CDB005855)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Not Available
Record Information
Version1.0
Created at2020-04-27 17:03:17 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005855
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethoxydihydroxybenzofuran
DescriptionMethoxydihydroxybenzofuran, belongs to the class of organic compounds known as benzofurans and derivatives. These are organic compounds containing a benzofuran moiety which consists of a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Methoxydihydroxybenzofuran is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H8O4
Average Molecular Weight180.16
Monoisotopic Molecular Weight180.0423
IUPAC Name4-methoxy-1-benzofuran-2,3-diol
Traditional Name4-methoxy-1-benzofuran-2,3-diol
CAS Registry NumberNot Available
SMILES
COC1=C2C(O)=C(O)OC2=CC=C1
InChI Identifier
InChI=1S/C9H8O4/c1-12-5-3-2-4-6-7(5)8(10)9(11)13-6/h2-4,10-11H,1H3
InChI KeyPJQYVPZKXQJPAP-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
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
logP1.52ALOGPS
logP1.46ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)6.73ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.58 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129712058
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available