Record Information
Version1.0
Creation date2010-04-08 22:05:57 UTC
Update date2019-11-26 02:59:34 UTC
Primary IDFDB003770
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFluorine
DescriptionFluoride, 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 exists in all eukaryotes, ranging from yeast to plants to humans. Fluoride is found, on average, in the highest concentration within a few different foods, such as black raisin, pepper (spice), and eastern oysters (Crassostrea virginica) and in a lower concentration in salted butter, cornbread, and broccolis (Brassica oleracea var. italica). Fluoride has also been detected, but not quantified in, a few different foods, such as gingers (Zingiber officinale), red tea, and sugar. This could make fluoride a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Fluoride.
CAS Number7782-41-4
Structure
Thumb
Synonyms
SynonymSource
F(-)ChEBI
FLUORIDE ionChEBI
Fluorine anionChEBI
FluoridesHMDB
Bifluoridenbiospider
Diatomic fluorinebiospider
Difluorinebiospider
FluorideChEBI
Molecular fluorinebiospider
Monofluorinebiospider
Predicted Properties
PropertyValueSource
logP0.15ChemAxon
pKa (Strongest Acidic)3.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0.87 m³·mol⁻¹ChemAxon
Polarizability0.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaF
IUPAC namefluoride
InChI IdentifierInChI=1S/FH/h1H/p-1
InChI KeyKRHYYFGTRYWZRS-UHFFFAOYSA-M
Isomeric SMILES[F-]
Average Molecular Weight18.9984
Monoisotopic Molecular Weight18.998403205
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.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous halogens
Sub ClassNot Available
Direct ParentHomogeneous halogens
Alternative ParentsNot Available
Substituents
  • Homogeneous halogen
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateGas
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-219.61 oC
Boiling PointNot Available
Experimental Water Solubility0.00169 mg/mL at 25 oCMCCRADY,JK et al. (1985)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-15e49aa98d47f1ff8145Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-15e49aa98d47f1ff8145Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-15e49aa98d47f1ff8145Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-0ca435743791c1006c74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-0ca435743791c1006c74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-0ca435743791c1006c74Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-292905fbf11dc3acf140Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-292905fbf11dc3acf140Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-292905fbf11dc3acf140Spectrum
NMRNot Available
ChemSpider ID26214
ChEMBL IDCHEMBL1362
KEGG Compound IDC00742
Pubchem Compound ID28179
Pubchem Substance IDNot Available
ChEBI ID30236
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00662
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDFLUORINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDF
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDFluorine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Carboxymethylenebutenolidase homologCMBLQ96DG6
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot 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.