HYDROFLUORIC ACID
General Information
| Mainterm | HYDROFLUORIC ACID |
| CAS Reg.No.(or other ID) | 7664-39-3 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14917 |
| IUPAC Name | fluorane |
| InChI | InChI=1S/FH/h1H |
| InChI Key | KRHYYFGTRYWZRS-UHFFFAOYSA-N |
| Canonical SMILES | F |
| Molecular Formula | HF |
| Wikipedia | hydrofluoric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 20.006 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 20.006 |
| Exact Mass | 20.006 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7367 |
| P-glycoprotein Substrate | Non-substrate | 0.8941 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9667 |
| Non-inhibitor | 0.9817 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9208 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5125 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8433 |
| CYP450 2D6 Substrate | Non-substrate | 0.7372 |
| CYP450 3A4 Substrate | Non-substrate | 0.8004 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7842 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9128 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9632 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9306 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9719 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9115 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9713 |
| Non-inhibitor | 0.9598 | |
| AMES Toxicity | Non AMES toxic | 0.8490 |
| Carcinogens | Carcinogens | 0.7612 |
| Fish Toxicity | Low FHMT | 0.5943 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7847 |
| Honey Bee Toxicity | High HBT | 0.8319 |
| Biodegradation | Not ready biodegradable | 0.8276 |
| Acute Oral Toxicity | III | 0.6906 |
| Carcinogenicity (Three-class) | Warning | 0.4752 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4577 | LogS |
| Caco-2 Permeability | 1.6262 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3213 | LD50, mol/kg |
| Fish Toxicity | 0.9633 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1575 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Oral ; inhalation ; dermal |
|---|---|
| Mechanism of Toxicity | In addition to being a highly corrosive liquid, hydrofluoric acid is also a contact poison. As with most acids HF can cause tissue burns through the denaturation of proteins and partial hydrolysis of proteins. Most proteins denature at pH values of less than 3-4. The large-scale denaturation of proteins, de-esterification of lipids and subsequent desiccation of tissues leads to chemical burns. Owing to its low acid dissociation constant, HF as a neutral lipid-soluble molecule penetrates tissue more rapidly than typical mineral acids. Because of the ability of hydrofluoric acid to penetrate tissue, poisoning can occur readily through exposure of skin or eyes, or when inhaled or swallowed. HF also interferes with nerve function, meaning that burns may not initially be painful. In the body, hydrofluoric acid reacts with the ubiquitous biologically important ions Ca2+ and Mg2+. Formation of insoluble calcium fluoride is proposed as the etiology for both precipitous fall in serum calcium and the severe pain associated with tissue toxicity. In some cases, exposures can lead to hypocalcemia. Inorganic fluoride inhibits adenylate cyclase activity required for antidiuretic hormone effect on the distal convoluted tubule of the kidney. Fluoride also stimulates intrarenal vasodilation, leading to increased medullary blood flow, which interferes with the counter current mechanism in the kidney required for concentration of urine. |
| Metabolism | Fluoride ions are incorporated into bone by substituting for hydroxyl groups in the carbonate-apatite structure to produce hydroxyfluorapatite, thus altering the mineral structure of the bone. Alteration in mineralization increases hardness and bone mass, but also decreases mechanical strength. A portion of the circulating inorganic fluoride acts as an enzyme inhibitor because it forms metalfluoride-phosphate complexes that interfere with the activity of those enzymes requiring a metal ion cofactor. In addition, fluoride may interact directly with the enzyme or the substrate. It is a general inhibitor of the energy production system of the cell. Fluorine may bind calcium and decrease its concentration. This is thought to indirectly inhibit amelogeninase activity, resulting in altered crystal growth and subsequently causing dental fluorosis. |
| Toxicity Values | LC50: 500 ppm over 1 hours (Inhalation, Mouse) |
| Lethal Dose | 50 to 250 ppm over 5 minutes (Inhalation) or 1.5 grams (Oral) for an adult human. |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | Hydrogen fluoride is extremely corrosive. It may penetrate the skin and weaken the bones, as well as interfere with nerve function and react with blood calcium, causing cardiac arrest. (L968) |
| Treatment | Hydrofluoric acid exposure is often treated with calcium gluconate, a source of Ca2+ that sequesters the fluoride ions. HF chemical burns can be treated with a water wash and 2.5% calcium gluconate gel or special rinsing solutions. However, because it is absorbed, medical treatment is necessary; rinsing off is usually not enough. Intra-arterial infusions of calcium chloride have also shown great effectiveness in treating burns. |
| Reference |
From T3DB
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Halogen organides |
| Subclass | Halogen hydrides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halogen hydrides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Halogen hydride - Inorganic hydride |
| Description | This compound belongs to the class of inorganic compounds known as halogen hydrides. These are inorganic compounds in which the heaviest atom bonded to a hydrogen atom is a halogen. |
From ClassyFire
Targets
- General Function:
- Metal ion binding
- Specific Function:
- Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling. Mediates responses to increased cellular Ca(2+)/calmodulin levels (By similarity). May be involved in regulatory processes in the central nervous system. May play a role in memory and learning. Plays a role in the regulation of the circadian rhythm of daytime contrast sensitivity probably by modulating the rhythmic synthesis of cyclic AMP in the retina (By similarity).
- Gene Name:
- ADCY1
- Uniprot ID:
- Q08828
- Molecular Weight:
- 123438.85 Da
References
- Stadel JM, Crooke ST. Differential effects of fluoride on adenylate cyclase activity and guanine nucleotide regulation of agonist high-affinity receptor binding. Biochem J. 1988 Aug 15;254(1):15-20. [2845943 ]
- General Function:
- Manganese ion binding
- Specific Function:
- Catalyzes the formation of the signaling molecule cAMP (PubMed:12609998, PubMed:15659711, PubMed:24616449, PubMed:25040695, PubMed:24567411). May function as sensor that mediates responses to changes in cellular bicarbonate and CO(2) levels (PubMed:15659711, PubMed:17591988). Has a critical role in mammalian spermatogenesis by producing the cAMP which regulates cAMP-responsive nuclear factors indispensable for sperm maturation in the epididymis. Induces capacitation, the maturational process that sperm undergo prior to fertilization (By similarity). Involved in ciliary beat regulation (PubMed:17591988).
- Gene Name:
- ADCY10
- Uniprot ID:
- Q96PN6
- Molecular Weight:
- 187147.545 Da
References
- Stadel JM, Crooke ST. Differential effects of fluoride on adenylate cyclase activity and guanine nucleotide regulation of agonist high-affinity receptor binding. Biochem J. 1988 Aug 15;254(1):15-20. [2845943 ]
- General Function:
- Protein heterodimerization activity
- Specific Function:
- Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642). Down-stream signaling cascades mediate changes in gene expression patterns and lead to increased IL6 production. Functions in signaling cascades downstream of the muscarinic acetylcholine receptors (By similarity).
- Gene Name:
- ADCY2
- Uniprot ID:
- Q08462
- Molecular Weight:
- 123602.25 Da
References
- Stadel JM, Crooke ST. Differential effects of fluoride on adenylate cyclase activity and guanine nucleotide regulation of agonist high-affinity receptor binding. Biochem J. 1988 Aug 15;254(1):15-20. [2845943 ]
- General Function:
- Protein heterodimerization activity
- Specific Function:
- Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642, PubMed:26206488, PubMed:24700542). Mediates signaling downstream of ADRB1 (PubMed:24700542). Regulates the increase of free cytosolic Ca(2+) in response to increased blood glucose levels and contributes to the regulation of Ca(2+)-dependent insulin secretion (PubMed:24740569).
- Gene Name:
- ADCY5
- Uniprot ID:
- O95622
- Molecular Weight:
- 138906.37 Da
References
- Stadel JM, Crooke ST. Differential effects of fluoride on adenylate cyclase activity and guanine nucleotide regulation of agonist high-affinity receptor binding. Biochem J. 1988 Aug 15;254(1):15-20. [2845943 ]
- General Function:
- Protein kinase binding
- Specific Function:
- Catalyzes the formation of the signaling molecule cAMP downstream of G protein-coupled receptors (PubMed:17916776, PubMed:17110384). Functions in signaling cascades downstream of beta-adrenergic receptors in the heart and in vascular smooth muscle cells (PubMed:17916776). Functions in signaling cascades downstream of the vasopressin receptor in the kidney and has a role in renal water reabsorption. Functions in signaling cascades downstream of PTH1R and plays a role in regulating renal phosphate excretion. Functions in signaling cascades downstream of the VIP and SCT receptors in pancreas and contributes to the regulation of pancreatic amylase and fluid secretion (By similarity). Signaling mediates cAMP-dependent activation of protein kinase PKA. This promotes increased phosphorylation of various proteins, including AKT. Plays a role in regulating cardiac sarcoplasmic reticulum Ca(2+) uptake and storage, and is required for normal heart ventricular contractibility. May contribute to normal heart function (By similarity). Mediates vasodilatation after activation of beta-adrenergic receptors by isoproterenol (PubMed:17916776). Contributes to bone cell responses to mechanical stimuli (By similarity).
- Gene Name:
- ADCY6
- Uniprot ID:
- O43306
- Molecular Weight:
- 130614.095 Da
References
- Stadel JM, Crooke ST. Differential effects of fluoride on adenylate cyclase activity and guanine nucleotide regulation of agonist high-affinity receptor binding. Biochem J. 1988 Aug 15;254(1):15-20. [2845943 ]
- General Function:
- Metal ion binding
- Specific Function:
- Adenylyl cyclase that catalyzes the formation of the signaling molecule cAMP in response to activation of G protein-coupled receptors (PubMed:9628827, PubMed:12972952, PubMed:15879435, PubMed:10987815). Contributes to signaling cascades activated by CRH (corticotropin-releasing factor), corticosteroids and beta-adrenergic receptors (PubMed:9628827).
- Gene Name:
- ADCY9
- Uniprot ID:
- O60503
- Molecular Weight:
- 150699.36 Da
References
- Stadel JM, Crooke ST. Differential effects of fluoride on adenylate cyclase activity and guanine nucleotide regulation of agonist high-affinity receptor binding. Biochem J. 1988 Aug 15;254(1):15-20. [2845943 ]
From T3DB