Showing Compound Fluorine (FDB003770)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:57 UTC

Update date

2019-11-26 02:59:34 UTC

Primary ID

FDB003770

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Fluorine

Description

Fluoride, also known as fluoride ion, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Fluoride is a weakly acidic compound (based on its pKa). Fluoride exists in all eukaryotes, ranging from yeast to humans. Fluoride is found, on average, in the highest concentration in a few different foods, such as cloves, tea, and blue crabs and in a lower concentration in spinachs, cornbread, and yogurts. Fluoride has also been detected, but not quantified in, gingers and sugars. This could make fluoride a potential biomarker for the consumption of these foods. Fluoride is a potentially toxic compound.

CAS Number

7782-41-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
F(-)	ChEBI
FLUORIDE ion	ChEBI
Fluorine anion	ChEBI
Fluorides	HMDB
Bifluoriden	biospider
Diatomic fluorine	biospider
Difluorine	biospider
Fluoride	ChEBI
Molecular fluorine	biospider
Monofluorine	biospider

Predicted Properties

Property	Value	Source
logP	0.15	ChemAxon
pKa (Strongest Acidic)	3.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0.87 m³·mol⁻¹	ChemAxon
Polarizability	0.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

IUPAC name

fluoride

InChI Identifier

InChI=1S/FH/h1H/p-1

InChI Key

KRHYYFGTRYWZRS-UHFFFAOYSA-M

Isomeric SMILES

[F-]

Average Molecular Weight

18.9984

Monoisotopic Molecular Weight

18.998403205

Classification

Description

belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous halogens

Sub Class

Not Available

Direct Parent

Homogeneous halogens

Alternative Parents

Not Available

Substituents

Homogeneous halogen

Molecular Framework

Not Available

External Descriptors

halide anion (CHEBI:17051 )
monoatomic fluorine (CHEBI:17051 )
an anion (F- )

Ontology

Physiological effect

Health effect:

Health condition:

Shock

Musculoskeletal and connective tissue disorders:

Muscle weakness

General disorders and administration site conditions:

Pain

Nervous system disorders:

Cardiac disorders:

Cardiac arrest

Metabolism and nutrition disorders:

Gastrointestinal disorders:

Ingestion

Source:

Environmental:

Tobacco smoke

Biological:

Plant:

Biological location:

Organ and components:

Subcellular:

Cytoplasm

Biofluid and excreta:

Role

Environmental role:

Industrial application:

Drug

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Gas
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-219.61 oC
Boiling Point	Not Available
Experimental Water Solubility	0.00169 mg/mL at 25 oC	MCCRADY,JK et al. (1985)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-15e49aa98d47f1ff8145	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-15e49aa98d47f1ff8145	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-15e49aa98d47f1ff8145	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-0ca435743791c1006c74	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-0ca435743791c1006c74	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-0ca435743791c1006c74	JSpectraViewer

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

30236

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00662

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

FLUORINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Fluorine

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Name	Gene Name	UniProt ID
Carboxymethylenebutenolidase homolog	CMBL	Q96DG6

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.

Showing Compound Fluorine (FDB003770)

Structure for FDB003770 (Fluorine)