Showing Compound Card for 3-ethylbenzene-1,2-diol (CDB006089)

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Record Information
Version1.0
Created at2020-04-27 17:28:16 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006089
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-ethylbenzene-1,2-diol
Description3-Ethyl-1,2-benzenediol, also known as 2,3-dihydroxyethylbenzene or 3-ethyl-pyrocatechol, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-Ethyl-1,2-benzenediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Ethyl-1,2-benzenediol has been detected, but not quantified in, coffee and coffee products. This could make 3-ethyl-1,2-benzenediol a potential biomarker for the consumption of these foods. 3-Ethyl-1,2-benzenediol is also a constituent of cannabis smoke. 3-Ethyl-1,2-benzenediol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3-DihydroxyethylbenzeneChEBI
3-Ethyl-benzene-1,2-diolChEBI
3-Ethyl-pyrocatecholHMDB
3-Ethylbenzene-1,2-diolHMDB
3-EthylcatecholHMDB
3-EthylpyrocatecholHMDB
Ethyl-benzenediolHMDB
EthylpyrocatecholHMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.16
Monoisotopic Molecular Weight138.0681
IUPAC Name3-ethylbenzene-1,2-diol
Traditional Name3-ethylcatechol
CAS Registry Number933-99-3
SMILES
CCC1=C(O)C(O)=CC=C1
InChI Identifier
InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3
InChI KeyUUCQGNWZASKXNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
logP1.68ALOGPS
logP2.32ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)9.56ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability14.6 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-MS3-ethylbenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-2900000000-36b9bcdfa090323af83fSpectrum
Predicted GC-MS3-ethylbenzene-1,2-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01b9-5590000000-9da678b71fc5f29736e2Spectrum
Predicted GC-MS3-ethylbenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-ethylbenzene-1,2-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-bdf0496088698f171dca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-442196e73f41887963f42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug3-9000000000-c3b6bb237787c5789e5f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c76a144f545b48203ef22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-bf2ce51ba13e5399e1152017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-9700000000-c37140612bbcd7f9c3db2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-08ef9d705ca98ce39abf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-9b1096ccd227855858092021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9800000000-6d4a02a59c6856ef75402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0900000000-868e9d99c314890d0bee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9700000000-73ec276d4b4f5c2518152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fic-9100000000-421cb26da6c8840f51302021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0040177
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019889
KNApSAcK IDNot Available
Chemspider ID63462
KEGG Compound IDC06728
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70278
PDB IDNot Available
ChEBI ID16572
References
General ReferencesNot Available