Showing Compound Card for 5-Ethylbenzene-1,3-diol (CDB006090)

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Record Information
Version1.0
Created at2020-04-27 17:28:22 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006090
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Ethylbenzene-1,3-diol
Description5-Ethyl-1,3-benzenediol also known as 5-Ethylbenzene-1,3-diol, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-Ethyl-1,3-benzenediol is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Ethylbenzene-1,3-diol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-Ethylbenzene-1,2,3-triol. It is generated by Dehydroxylase enzyme via a -4p-dehydroxylation-of-substituted-benzene reaction. This -4p-dehydroxylation-of-substituted-benzene occurs in human gut microbiota. 5-Ethyl-1,3-benzenediol is also a constituent of cannabis smoke. 5-Ethyl-1,3-benzenediol 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 FormulaC8H10O2
Average Molecular Weight138.17
Monoisotopic Molecular Weight138.0681
IUPAC Name5-ethylbenzene-1,3-diol
Traditional Name5-ethylbenzene-1,3-diol
CAS Registry NumberNot Available
SMILES
CCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C8H10O2/c1-2-6-3-7(9)5-8(10)4-6/h3-5,9-10H,2H2,1H3
InChI KeyMSFGJICDOLGZQK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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
logP1.67ALOGPS
logP2.32ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability14.76 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-MS5-Ethylbenzene-1,3-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-5590000000-24171d506d4d2f72ac1dSpectrum
Predicted GC-MS5-Ethylbenzene-1,3-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-2900000000-f86192ca426b944b0f69Spectrum
Predicted GC-MS5-Ethylbenzene-1,3-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-db46d2a1cef4644299a02019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-9c7c3abb84a9c50503d52019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-83a42ee9cc904894625b2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-34ec233e502436a4279c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-4d31185bdd319563f3912019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9500000000-a33152b2716e172aff9e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-b239e564f0a319ffdcb22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00bl-9600000000-39fa55c50c4801c651592021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-9000000000-db51e040b5bf811b2b8a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-08ef9d705ca98ce39abf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-73068b9120c6e891c8472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-cad195243e418c8a35a92021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0125590
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB084469
KNApSAcK IDNot Available
Chemspider ID10684234
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12795898
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available