ChemFOnt: Showing chemical card for 6-Fluorohomovanillic acid (CFc000226598)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:58 UTC

Chemfont ID

CFc000226598

Molecule Identification

Common Name

6-Fluorohomovanillic acid

Definition

6-Fluorohomovanillic acid, also known as 6-FLHVA, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review a significant number of articles have been published on 6-Fluorohomovanillic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Fluorohomovanillate	Generator
6-FLHVA	MeSH
6-Fluoro-homovanillic acid	MeSH

Chemical Formula

C₉H₉FO₄

Average Molecular Weight

200.165

Monoisotopic Molecular Weight

200.048486933

IUPAC Name

2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid

Traditional Name

(2-fluoro-4-hydroxy-5-methoxyphenyl)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(F)C(CC(O)=O)=C1

InChI Identifier

InChI=1S/C9H9FO4/c1-14-8-2-5(3-9(12)13)6(10)4-7(8)11/h2,4,11H,3H2,1H3,(H,12,13)

InChI Key

JPDCBZYVMUTEFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Anisole
3-halophenol
3-fluorophenol
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Fluorobenzene
Halobenzene
Alkyl aryl ether
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organohalogen compound
Organofluoride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.26 g/L	ALOGPS
logP	1.89	ALOGPS
logP	1.29	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.03 m³·mol⁻¹	ChemAxon
Polarizability	17.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247062

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130923

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Fluorohomovanillic acid (CFc000226598)

MOL for CFc000226598 (6-Fluorohomovanillic acid)

3D MOL for CFc000226598 (6-Fluorohomovanillic acid)

3D SDF for CFc000226598 (6-Fluorohomovanillic acid)

3D-SDF for CFc000226598 (6-Fluorohomovanillic acid)

PDB for CFc000226598 (6-Fluorohomovanillic acid)

3D PDB for CFc000226598 (6-Fluorohomovanillic acid)

SMILES for CFc000226598 (6-Fluorohomovanillic acid)

INCHI for CFc000226598 (6-Fluorohomovanillic acid)

Structure for CFc000226598 (6-Fluorohomovanillic acid)

3D Structure for CFc000226598 (6-Fluorohomovanillic acid)