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

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Record Information

Version

1.0

Created at

2020-04-27 17:28:16 UTC

Updated at

2021-01-06 19:07:02 UTC

CannabisDB ID

CDB006089

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

3-ethylbenzene-1,2-diol

Description

3-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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dihydroxyethylbenzene	ChEBI
3-Ethyl-benzene-1,2-diol	ChEBI
3-Ethyl-pyrocatechol	HMDB
3-Ethylbenzene-1,2-diol	HMDB
3-Ethylcatechol	HMDB
3-Ethylpyrocatechol	HMDB
Ethyl-benzenediol	HMDB
Ethylpyrocatechol	HMDB

Chemical Formula

C₈H₁₀O₂

Average Molecular Weight

138.16

Monoisotopic Molecular Weight

138.0681

IUPAC Name

3-ethylbenzene-1,2-diol

Traditional Name

3-ethylcatechol

CAS Registry Number

933-99-3

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 Key

UUCQGNWZASKXNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

3-ethylcatechols (CHEBI:16572 )
a catechol (3-ETHYLCATECHOL )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Coffea

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.68	ALOGPS
logP	2.32	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.66 m³·mol⁻¹	ChemAxon
Polarizability	14.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-ethylbenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-2900000000-36b9bcdfa090323af83f	Spectrum
Predicted GC-MS	3-ethylbenzene-1,2-diol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01b9-5590000000-9da678b71fc5f29736e2	Spectrum
Predicted GC-MS	3-ethylbenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-ethylbenzene-1,2-diol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-bdf0496088698f171dca	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-442196e73f41887963f4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ug3-9000000000-c3b6bb237787c5789e5f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-c76a144f545b48203ef2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-bf2ce51ba13e5399e115	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-9700000000-c37140612bbcd7f9c3db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-08ef9d705ca98ce39abf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-9b1096ccd22785585809	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9800000000-6d4a02a59c6856ef7540	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0900000000-868e9d99c314890d0bee	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9700000000-73ec276d4b4f5c251815	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fic-9100000000-421cb26da6c8840f5130	2021-09-22	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0040177

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019889

KNApSAcK ID

Not Available

Chemspider ID

63462

KEGG Compound ID

C06728

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70278

PDB ID

Not Available

ChEBI ID

16572

References

General References

Not Available

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

Structure for CDB006089 (3-ethylbenzene-1,2-diol)