Showing Compound Card for 2,4-Dihydroxyanisole (CDB005796)

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Record Information
Version1.0
Created at2020-04-27 16:57:26 UTC
Updated at2021-01-04 18:49:21 UTC
CannabisDB IDCDB005796
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,4-Dihydroxyanisole
Description4-methoxybenzene-1,3-diol, also known as 4-methoxyresorcinol or 2,4-Dihydroxyanisole, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-methoxybenzene-1,3-diol is a methoxylated derivative of resorcinol. Resorcinol or 1,3-benzenediol is used as an antiseptic and disinfectant in topical pharmaceutical products in the treatment of skin disorders and infections such as acne, seborrheic dermatitis, eczema, psoriasis, corns, calluses, and warts. 4-methoxybenzene-1,3-diol is also a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H8O3
Average Molecular Weight140.14
Monoisotopic Molecular Weight140.0473
IUPAC Name4-methoxybenzene-1,3-diol
Traditional Name4-methoxybenzene-1,3-diol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(O)C=C1
InChI Identifier
InChI=1S/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h2-4,8-9H,1H3
InChI KeyGPJJASIJVRXZFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • 4-alkoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Resorcinol
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
logP0.62ALOGPS
logP1.21ChemAxon
logS-0.49ALOGPS
pKa (Strongest Acidic)9.68ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.48 m³·mol⁻¹ChemAxon
Polarizability13.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,4-Dihydroxyanisole, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0300-4390000000-26cf4dd29492370e7546Spectrum
Predicted GC-MS2,4-Dihydroxyanisole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-2900000000-57116d13d20f2b5094a7Spectrum
Predicted GC-MS2,4-Dihydroxyanisole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b5d55e4a0248ab4c254b2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-a2fde03cd6bb82d48ba82019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9100000000-c97cff05b351c6a427952019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3cc3d920fcd812fe63502019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-ea8941b3b2b5f6a9af3e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-9200000000-672744574e6c277640902019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-eec81e633768bd73c5272021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3900000000-b5818fd5a7f5fc928b022021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-e7c9e03a9c0f05086a902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-549dad566df974f8158d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9400000000-7cf4a9aff05889caf9cc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-06945ef9a03c43b6574d2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0125014
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB083933
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083936
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available