ChemFOnt: Showing chemical card for 4-ethenylbenzene-1,3-diol (CFc000106794)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:22 UTC

Chemfont ID

CFc000106794

Molecule Identification

Common Name

4-ethenylbenzene-1,3-diol

Definition

4-ethenylbenzene-1,3-diol is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2,4-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

Not Available

Chemical Formula

C₈H₈O₂

Average Molecular Weight

136.15

Monoisotopic Molecular Weight

136.052429498

IUPAC Name

4-ethenylbenzene-1,3-diol

Traditional Name

4-ethenylbenzene-1,3-diol

CAS Registry Number

None

SMILES

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

InChI Identifier

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

InChI Key

CGVSVWWXNAFRRH-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Styrene
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126385)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16 g/L	ALOGPS
logP	1.75	ALOGPS
logP	2.1	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-5.6	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	14.02 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

HMDB0126385

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085260

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10374511

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-ethenylbenzene-1,3-diol (CFc000106794)

MOL for CFc000106794 (4-ethenylbenzene-1,3-diol)

3D MOL for CFc000106794 (4-ethenylbenzene-1,3-diol)

3D SDF for CFc000106794 (4-ethenylbenzene-1,3-diol)

3D-SDF for CFc000106794 (4-ethenylbenzene-1,3-diol)

PDB for CFc000106794 (4-ethenylbenzene-1,3-diol)

3D PDB for CFc000106794 (4-ethenylbenzene-1,3-diol)

SMILES for CFc000106794 (4-ethenylbenzene-1,3-diol)

INCHI for CFc000106794 (4-ethenylbenzene-1,3-diol)

Structure for CFc000106794 (4-ethenylbenzene-1,3-diol)

3D Structure for CFc000106794 (4-ethenylbenzene-1,3-diol)