Showing Compound Card for 2,4-Dihydroxybenzaldehyde (CDB005801)

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Record Information
Version1.0
Created at2020-04-27 16:57:56 UTC
Updated at2021-01-04 18:49:22 UTC
CannabisDB IDCDB005801
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,4-Dihydroxybenzaldehyde
Description2,4-dihydroxybenzaldehyde also known as 4-Hydroxysalicylaldehyde or 4-Formylresorcinol is a dihydroxylated derivative of benzaldehyde. It belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2,4-dihydroxybenzaldehyde is one of several structural isomers of dihydroxybenzaldehyde wherein two hydroxyl groups are substituted at different positions of benzaldehyde. 2,4-dihydroxybenzaldehyde is also classified as a resorcinol. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 2,4-dihydroxybenzaldehyde is a cream to light brown solid that is soluble in water. It has been isolated from acacia wood. 2,4-dihydroxybenzaldehyd is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-DihydroxybenzaldehydChEBI
4-FormylresorcinolChEBI
4-HydroxysalicylaldehydeChEBI
beta-ResorcaldehydeChEBI
beta-ResorcinaldehydeChEBI
beta-ResorcylaldehydeChEBI
beta-Resorcylic aldehydeChEBI
b-ResorcaldehydeGenerator
Β-resorcaldehydeGenerator
b-ResorcinaldehydeGenerator
Β-resorcinaldehydeGenerator
b-ResorcylaldehydeGenerator
Β-resorcylaldehydeGenerator
b-Resorcylic aldehydeGenerator
Β-resorcylic aldehydeGenerator
Keratan sulfuric acid II (core 2-linked), degradation product 1Generator
Keratan sulphate II (core 2-linked), degradation product 1Generator
Keratan sulphuric acid II (core 2-linked), degradation product 1Generator
Chemical FormulaC7H6O3
Average Molecular Weight138.12
Monoisotopic Molecular Weight138.0317
IUPAC Name2,4-dihydroxybenzaldehyde
Traditional Name2,4-dihydroxybenzaldehyde
CAS Registry Number95-01-2
SMILES
OC1=CC(O)=C(C=O)C=C1
InChI Identifier
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
InChI KeyIUNJCFABHJZSKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Resorcinol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility14 g/lALOGPS
logP0.90ALOGPS
Predicted Properties
PropertyValueSource
logP0.9ALOGPS
logP1.73ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)7.39ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.6 m³·mol⁻¹ChemAxon
Polarizability12.85 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-Dihydroxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-3900000000-0eaea256ac0349c71505Spectrum
Predicted GC-MS2,4-Dihydroxybenzaldehyde, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00xr-8690000000-0bc40b5981886d79fee7Spectrum
Predicted GC-MS2,4-Dihydroxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-75a9e5538a63449dd1ff2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-2c3b1e13c1200d45ab982017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fxy-9200000000-56959aac5e00d47c6a322017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c6de5d1b0474f10f2c0c2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-63f865d844672d975dfc2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9200000000-29cc201750897a03398a2017-10-06View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-dda14ccac07970cb90aa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hkl-9300000000-8809144260cbde32cbaf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-9022cfcd7d52c5f060c12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0900000000-e33f7c7d62d837227c562021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2900000000-b0d51a8a7d4a59fa8a442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-a8c05d48a8c374eccb392021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0062484
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB034841
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7213
PDB IDNot Available
ChEBI ID50198
References
General ReferencesNot Available