ChemFOnt: Showing chemical card for 4-ethenylbenzene-1,2-diol (CFc000105351)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:15 UTC

Chemfont ID

CFc000105351

Molecule Identification

Common Name

4-ethenylbenzene-1,2-diol

Definition

4-ethenylbenzene-1,2-diol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid. It is generated by Hydroxycinnamate-decarboxylase enzyme via a hydroxycinnamic-acid-decarboxylation reaction. This hydroxycinnamic-acid-decarboxylation occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dihydroxystyrene	MeSH

Chemical Formula

C₈H₈O₂

Average Molecular Weight

136.15

Monoisotopic Molecular Weight

136.052429498

IUPAC Name

4-ethenylbenzene-1,2-diol

Traditional Name

3,4-dihydroxystyrene

CAS Registry Number

None

SMILES

OC1=C(O)C=C(C=C)C=C1

InChI Identifier

InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2

InChI Key

FBTSUTGMWBDAAC-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

Styrene
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

catechols (CHEBI:1390 )
Caffeate derivatives (C06224 )

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0124942)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.3 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.1	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	9.3	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	39.71 m³·mol⁻¹	ChemAxon
Polarizability	14.04 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

External Links

HMDB ID

HMDB0124942

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB083862

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C06224

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3,4-Dihydroxystyrene

METLIN ID

Not Available

PubChem Compound

151398

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-ethenylbenzene-1,2-diol (CFc000105351)

MOL for CFc000105351 (4-ethenylbenzene-1,2-diol)

3D MOL for CFc000105351 (4-ethenylbenzene-1,2-diol)

3D SDF for CFc000105351 (4-ethenylbenzene-1,2-diol)

3D-SDF for CFc000105351 (4-ethenylbenzene-1,2-diol)

PDB for CFc000105351 (4-ethenylbenzene-1,2-diol)

3D PDB for CFc000105351 (4-ethenylbenzene-1,2-diol)

SMILES for CFc000105351 (4-ethenylbenzene-1,2-diol)

INCHI for CFc000105351 (4-ethenylbenzene-1,2-diol)

Structure for CFc000105351 (4-ethenylbenzene-1,2-diol)

3D Structure for CFc000105351 (4-ethenylbenzene-1,2-diol)