Fludrocortisone (CED0003832)

Record Information
Version1.0
Creation Date2016-05-22 03:41:14 UTC
Update Date2026-08-21 19:48:33 UTC
SynCED IDCED0003832
Secondary Accession Numbers
  • CHEM016713
Identification
Common NameFludrocortisone
ClassSmall Molecule
Description
Fludrocortisone is an organic compound with the formula C21H29FO5 and an average molecular weight of 380.45 g/mol. Fludrocortisone belongs to the hydroxysteroids, a subclass of steroids and steroid derivatives within the organic compounds. The compound is found in or released from nine recorded sources. These include healthcare, pharmaceuticals, and veterinary products, specifically corticosteroids, otologicals, ophthalmological and otological preparations, and antiinflammatory agents and antiinfectives in combination. It is also associated with household cleaning and consumer products, such as cigar cigarettes, other smoking requisites, and non electric simulated smoking devices. Additionally, it is linked to electrical and electronic equipment, including amplifiers and electrically stimulated smoking devices. The recorded exposure route for this substance is oral. In terms of biological activity, fludrocortisone interacts with three recorded protein targets. It acts as an agonist or inhibitor of the mineralocorticoid receptor (NR3C2), the glucocorticoid receptor (NR3C1), and the androgen receptor (AR).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
9ALPHA-FLUOROCORTISOLChEBI
FludrocortisonaChEBI
FludrocortisonumChEBI
Astonin-HKegg
9a-FLUOROCORTISOLGenerator
9Α-fluorocortisolGenerator
9 Fluoro 17 hydroxycortisoneHMDB
9 FluorohydrocortisoneHMDB
9 alpha FluorohydrocortisoneHMDB
9 alpha-FluorohydrocortisoneHMDB
9-FluorocortisolHMDB
9-FluorohydrocortisoneHMDB
Astonin HHMDB
Merck brand OF fludrocortisoneHMDB
9 FluorocortisolHMDB
9 alpha FludrohydrocortisoneHMDB
9 alpha Fluoro 17 hydroxycorticosteroneHMDB
9 alpha-Fluoro-17-hydroxycorticosteroneHMDB
Astonin merckHMDB
9-Fluoro-17-hydroxycortisoneHMDB
AstoninHMDB
FCOLHMDB
Merck, astoninHMDB
Chemical FormulaC21H29FO5
Average Molecular Mass380.450 g/mol
Monoisotopic Mass380.200 g/mol
CAS Registry Number127-31-1
IUPAC Name(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
Traditional Namefludrocortisone
SMILES[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C
InChI IdentifierInChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChI KeyAAXVEMMRQDVLJB-BULBTXNYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • Pregnane-skeleton
  • 20-oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • 17-hydroxysteroid
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • 9-halo-steroid
  • Halo-steroid
  • Oxosteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Tertiary alcohol
  • Ketone
  • Fluorohydrin
  • Halohydrin
  • Secondary alcohol
  • Cyclic ketone
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP1.35ALOGPS
logP1.32ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity96.93 m³·mol⁻¹ChemAxon
Polarizability39.6 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0c11-2923000000-2aa4b6ff5d62976e9db5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-001i-1931370000-6ab908399e845fb3f5dbNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0009000000-358ba8da7efea797ef9cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0il1-0039000000-828e7d24d805a3db14b4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1393000000-bcf8ad7731a364976384Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0009000000-6ea1f80529bc7fafe110Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ofr-1009000000-b3794673f6ad15f0368dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-8049000000-0e628f8cf74913944ed0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-f7a23160ed818a38a6a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0449000000-eb583cc92284e7d49287Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0059-3290000000-bf91e132fe726e3ff41eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0092-0009000000-93aee2b3ad776fb93877Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006t-0009000000-081e2b1db98e25b6f118Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0g4i-0009000000-90e46236335a9d6a29caNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
501.0 Log mg/kg [280:890]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
CEDs000309Corticosteroids?Corticosteroids are synthetic drugs that mimic the effects of hormones produced by the adrenal glands and are widely used for their anti-inflammatory and immunosuppressive properties.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000397Antiinflammatory agents and antiinfectives in combination?Anti-inflammatory agents and anti-infectives are classes of synthetic chemicals widely used in the treatment of various medical conditions.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000406Otologicals?Otologicals are medicinal products formulated to treat ear conditions, including infections and inflammatory disorders.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000407Ophthalmological and otological preparations?Ophthalmological and otological preparations are formulations designed for the treatment of eye and ear conditions, respectively.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsNot Available
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsNot Available
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)
Prediction Confidence Score
0.526
Applicability Domain
0.578
Statistical Significance
5.90e-04
Supporting Reference Compounds
154
E-value
4.5931
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)
Prediction Confidence Score
0.47
Applicability Domain
0.578
Statistical Significance
3.20e-04
Supporting Reference Compounds
21
E-value
2.49118
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP06536Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.463
Applicability Domain
0.578
Statistical Significance
2.20e-04
Supporting Reference Compounds
26
E-value
1.71268
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.578
Statistical Significance
5.90e-04
Supporting Reference Compounds
74
E-value
4.5931
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.451
Applicability Domain
0.563
Statistical Significance
3.00e-04
Supporting Reference Compounds
40
E-value
2.33548
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.449
Applicability Domain
0.578
Statistical Significance
5.80e-04
Supporting Reference Compounds
33
E-value
4.51525
Androgen receptor structureClick to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.424
Applicability Domain
0.563
Statistical Significance
9.90e-04
Supporting Reference Compounds
73
E-value
7.70707
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)
Prediction Confidence Score
0.416
Applicability Domain
0.479
Statistical Significance
0.0016
Supporting Reference Compounds
119
E-value
12.6894
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP06537Mus musculusPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
0.578
Statistical Significance
1.30e-04
Supporting Reference Compounds
10
E-value
1.01204
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.479
Statistical Significance
0.0026
Supporting Reference Compounds
146
E-value
20.1629
Click to view 3D structureTyrosine aminotransferaseP04694Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.393
Applicability Domain
0.398
Statistical Significance
5.00e-05
Supporting Reference Compounds
2
E-value
0.389246
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.563
Statistical Significance
5.30e-04
Supporting Reference Compounds
104
E-value
4.12601
Click to view 3D structureNuclear receptor subfamily 1 group I member 2Q9R1A7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.479
Statistical Significance
2.00e-05
Supporting Reference Compounds
12
E-value
0.155698
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.407
Statistical Significance
0.0118
Supporting Reference Compounds
258
E-value
92.0956
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.478
Statistical Significance
0.0054
Supporting Reference Compounds
201
E-value
42.1943
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.478
Statistical Significance
0.0056
Supporting Reference Compounds
174
E-value
43.5956
Click to view 3D structureSolute carrier family 22 member 3O88446Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.371
Statistical Significance
4.80e-04
Supporting Reference Compounds
3
E-value
3.73676
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.478
Statistical Significance
0.0054
Supporting Reference Compounds
54
E-value
42.1943
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.364
Statistical Significance
0.16
Supporting Reference Compounds
1538
E-value
1245.28
Pyruvate carboxylase, mitochondrial structureClick to view 3D structurePyruvate carboxylase, mitochondrialP11498HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.479
Statistical Significance
6.00e-05
Supporting Reference Compounds
2
E-value
0.467095
Androgen receptor structureClick to view 3D structureAndrogen receptorP19091Mus musculusPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.364
Statistical Significance
0.0014
Supporting Reference Compounds
19
E-value
10.8989
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.32
Statistical Significance
0.0031
Supporting Reference Compounds
69
E-value
23.9776
Click to view 3D structureSolute carrier organic anion transporter family member 1A1P46720Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.37
Statistical Significance
0.0012
Supporting Reference Compounds
10
E-value
9.34191
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.364
Statistical Significance
0.0128
Supporting Reference Compounds
127
E-value
99.5692
Click to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 1P18405HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.307
Statistical Significance
0.0012
Supporting Reference Compounds
14
E-value
9.6533
Concentrations
Not Available
External Links
DrugBank IDDB00687
HMDB IDHMDB0014825
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDZK5
Wikipedia LinkFludrocortisone
Chemspider ID29111
ChEBI ID50885
PubChem Compound ID31378
Kegg Compound IDC07004
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available