Thyroxine

HCID 5819CAS 51-48-9

Basic information

Standard SMILES
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey
XUIIKFGFIJCVMT-LBPRGKRZSA-N
Molecular formula
C15H11I4NO4
Average molar mass
776.87 g/mol
Monoisotopic mass
776.68669983

Overview

L-thyroxine is the L-enantiomer of thyroxine. It has a role as an antithyroid drug, a thyroid hormone, a mouse metabolite and a human metabolite. It is an iodophenol, a thyroxine, a 2-halophenol, a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It is a conjugate acid of a L-thyroxine(1-). It is an enantiomer of a D-thyroxine. It is a tautomer of a L-thyroxine zwitterion.

Names & identifiers

Preferred name
Thyroxine
IUPAC
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

Names & synonyms

thyroxinethyroxinL Thyroxin betaL ThyroxL Thyroxine RocheL Thyroxin HenningLevothyroxin DelalandeRefChem:5946L-3,5,5'-tetraiodothyronine2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acidTyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-thyroxine
Show more names
levothyroxine51-48-9TetraiodothyronineThyreoideumThyroxinalLevothyroxinThyratabsThyrax

Database identifiers

CAS
51-48-9
PubChem CID
5819
DTXSID
DTXSID8023214
ChEMBL
CHEMBL1624、CHEMBL42115
ChEBI
CHEBI:18332
UNII
Q51BO43MG4
EC Number
200-101-1
Nikkaji
J4.118A

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
92.8 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
24

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15
Color/Form · 2 items

Crystals

Needles

Solubility · 2 items

Slightly soluble in water

Insoluble in ethanol, benzene

Human Drugs · 2 items

Breast Feeding; Lactation; Milk, Human; Thyroid Hormones

Thyroid hormones and antithyroid medicines

DecompositionWhen heated to decomposition it emits toxic fumes.
Melting Point · 2 items

Decomposes at 235-236 °C

235.5 °C

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 8% (2 of 25) of reports.

Danger

H302 (56%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 25 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

Hazard information

Regulatory Information · 2 items

Status: Active Update: 10-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24062

L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-: Human health tier I assessment
FDA Requirements · 1 item

The Approved Drug Products with Therapeutic Equivalence Evaluations identifies currently marketed prescription drug products, including levothyroxine sodium, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Levothyroxine sodium/

Toxic Combustion ProductsSpecial hazards arising from the substance or mixture: Carbon oxides, nitrogen oxides (NOx), Hydrogen iodide
Hazard Classes and Categories · 2 items

Acute Tox. 4 (56%)

Reproductive toxicity - Category 2

Hazardous Reactivities and IncompatibilitiesIncompatible materials: Strong oxidizing agents, Strong bases

Safety & protection

Fire Fighting Procedures · 2 items

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary.

Storage Conditions · 2 items

Store at 25 °C (77 °F); excursions permitted to 15 deg -30 °C (59 deg - 86 °F).

Keep container tightly closed in a dry and well-ventilated place.

Cleanup Methods · 1 item

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas; Environmental precautions: Do not let product enter drains; Methods and materials for containment and cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.

Disposal Methods · 2 items

SRP: Expired or waste pharmaceuticals shall carefully take into consideration applicable DEA, EPA, and FDA regulations. It is not appropriate to dispose by flushing the pharmaceutical down the toilet or discarding to trash. If possible return the pharmaceutical to the manufacturer for proper disposal being careful to properly label and securely package the material. Alternatively, the waste pharmaceutical shall be labeled, securely packaged and transported by a state licensed medical waste contractor to dispose by burial in a licensed hazardous or toxic waste landfill or incinerator.

Product: Offer surplus and non-recyclable solutions to a licensed disposal company; Contaminated packaging: Dispose of as unused product.

Preventive Measures · 4 items

Precautions for safe handling: Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection.

Appropriate engineering controls: General industrial hygiene practice.

Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.

SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker.

Personal Protective Equipment (PPE) · 4 items

Eye/face protection: Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection: Handle with gloves.

Body Protection: Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace.

Respiratory protection: Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

Toxicology

Interactions · 5 items

Antacids (e.g., aluminum hydroxide, magnesium hydroxide, calcium carbonate), simethicone, and sucralfate bind thyroid agents in the GI tract and delay or prevent their absorption. Calcium carbonate may form an insoluble chelate with levothyroxine, resulting in decreased levothyroxine absorption and increased serum thyrotropin concentrations; in vitro studies indicate that levothyroxine binds to calcium carbonate at acidic pH levels. To minimize or prevent this interaction, some clinicians recommend that these agents be administered approximately 4 hours apart when the drugs must be used concurrently with thyroid agents.

Serum concentrations of digitalis glycosides may be decreased in patients with hyperthyroidism or in patients with hypothyroidism in whom a euthyroid state has been achieved. Thus, therapeutic effects of digitalis glycosides may be reduced in these patients.

Drugs that induce hepatic microsomal enzymes (e.g., carbamazepine, phenytoin, phenobarbital, rifampin) may accelerate metabolism of thyroid agents, resulting in increased thyroid agent dosage requirements. Phenytoin and carbamazepine also reduce serum protein binding of levothyroxine, and total- and free-T4 may be reduced by 20-40%, but most patients have normal serum concentrations of thyrotropin (thyroid-stimulating hormone, TSH) and are clinically euthyroid. /Thyroid agents/

Bile acid sequestrants (e.g., cholestyramine resin, colestipol) bind thyroid agents in the GI tract and substantially impair their absorption. In vitro studies indicate that the binding is not readily reversible. To minimize or prevent this interaction, these agents should be administered at least 4 hours apart when the drugs must be used concurrently.

For more Interactions (Complete) data for LEVOTHYROXINE (14 total), please visit the HSDB record page.

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 6600(SRC), determined from a structure estimation method(2), indicates that levothyroxine is expected to be immobile in soil(SRC). Estimated pKa values of 7.43 and 9.43(3), indicating that this compound will exist as a zwitterion in the environment. Volatilization from moist soil is not expected because the compound exists as an ion and ions do not volatilize. Levothyroxine is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.1X10-16 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). Biodegradation data in soil ere not available(SRC, 2016).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 6600(SRC), determined from a structure estimation method(2), indicates that levothyroxine is expected to adsorb to suspended solids and sediment(SRC). Estimated pKa values of 7.43 and 9.43(3) indicate levothyroxine will exist as a zwitterion at pH values of 5 to 9 and, therefore, volatilization from water surfaces and bioconcetration are not expected to be an important fate processes. Biodegradation data in water were not available(SRC, 2016).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), levothyroxine, which has an estimated vapor pressure of 2.1X10-16 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase levothyroxine may be removed from the air by wet and dry deposition(SRC). Levothyroxine contains chromophores that absorb at wavelengths >290 nm(3) and, therefore, may be susceptible to direct photolysis by sunlight(SRC).

Adverse Effects · 1 item

Generally, adverse events resulting from incorrect dosing (excessive dosing) often form a hyperthyroid-like picture or an allergic reaction to the excipient of the levothyroxine tablets. Levothyroxine 50 mcg tablets don't contain allergic excipients, so there is a decreased risk for immune reactions. Allergy to the excipients such as dye(tartrazine yellow), lactose, acacia, or even gluten in the levothyroxine tablet may infrequently occur. Hence, allergy or intolerance to levothyroxine can be managed by changing the product, including consideration of gel capsules.Among older persons treated with levothyroxine, levothyroxine at doses more than 75 mcg per day is associated with an increased risk of atrial fibrillation.

Milk ConcentrationsLevothyroxine (T4) is excreted into breast milk in low concentrations. ...
Toxicity Summary · 2 items

IDENTIFICATION AND USE: Levothyroxine occurs as crystals or needles. As a drug, levothyroxine sodium is used as replacement or supplemental therapy in congenital or acquired hypothyroidism. It is also used in the treatment or prevention of various types of euthyroid goiters, including thyroid nodules, subacute or chronic lymphocytic thyroiditis (Hashimoto's thyroiditis), multinodular goiter and, as an adjunct to surgery and radioiodine therapy in the management of thyrotropin-dependent well-differentiated thyroid cancer. The injection form of levothyroxine sodium is indicated for the treatment of myxedema coma. Levothyroxine has also been used in veterinary medicine. HUMAN EXPOSURE AND TOXICITY: The signs and symptoms of levothyroxine overdosage are those of hyperthyroidism. In addition, confusion and disorientation may occur. Cerebral embolism, shock, coma, and death have been reported. Studies indicate that careful attention is necessary when initiating the administration of levothyroxine sodium to very-low-birth-weight infants. Ingestion of levothyroxine in children typically follows a benign course, but overdose can result in significant complications, including seizures and arrhythmias, both of which should be monitored for. In one genotoxicity study, the ability of thyroxine to induce sister chromatid exchange and micronuclei was tested in cultured human lymphocytes. Thyroxine exhibited weak clastogenic effects only at high concentrations. ANIMAL STUDIES: A single acute overdose in small animals is less likely to cause severe thyrotoxicosis than chronic overdosage. Vomiting, diarrhea, transition from hyperactivity to lethargy, hypertension, tachycardia, tachypnea, dyspnea, and abnormal pupillary light reflexes may be noted in dogs and cats. In dogs, clinical signs may appear within 1-9 hours after ingestion. Four pregnant New Zealand white rabbits received intramuscular levothyroxine at 250 ug/kg on days 25 and 26 of gestation. Maternal and fetal plasma-free levothyroxine concentration was higher than in controls, with the highest concentration noted at 14 days of neonatal period. Treatment resulted in fetal hyperglycemia and depletion of fetal liver glycogen content. Animal studies have not been performed to evaluate levothyroxine carcinogenic potential, mutagenic potential or effects on fertility.

Levothyroxine toxicity is rare; however, it is most likely to occur in the setting of accidental ingestion by children or older adults. Thyroxine (T4) and triiodothyronine (T3) levels rise within 1 to 2 hours of ingestion. In the initial stage of overdose (6 to 12 hours post-ingestion), the common signs of toxicity would be tremulousness, tachycardia, hypertension, anxiety, and diarrhea. Rarely convulsions, thyroid storms, acute psychosis, arrhythmias, and acute myocardial infarction may occur. Laboratory workup usually reveals elevated serum total T4 and T3, suppressed serum TSH, and elevated Free T4 and Free T3.

Ongoing Test Status · 1 item

EPA has released the Interactive Chemical Safety for Sustainability (iCSS) Dashboard. The iCSS Dashboard provides an interactive tool to explore rapid, automated (or in vitro high-throughput) chemical screening data generated by the Toxicity Forecaster (ToxCast) project and the federal Toxicity Testing in the 21st century (Tox21) collaboration. /The title compound was tested by ToxCast and/or Tox21 assays/[USEPA; ICSS Dashboard Application; Available from, as of December 17, 2015: http://actor.epa.gov/dashboard/]

Regulatory information

FDA Requirements · 1 item

The Approved Drug Products with Therapeutic Equivalence Evaluations identifies currently marketed prescription drug products, including levothyroxine sodium, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Levothyroxine sodium/

Chemistry & industry

Pharmacology

ATC Code · 2 items

H03AA01

H03AA01

Protein Binding · 1 item

Circulating thyroid hormones are greater than 99% bound to plasma proteins, including thyroxine-binding globulin (TBG), thyroxine-binding prealbumin (TBPA) and albumin (TBA). The higher affinity of both TBG and TBPA for T4 partially explains the higher serum levels, slower metabolic clearance and longer half-life of T4 compared to T3. Protein-bound thyroid hormones exist in reverse equilibrium with small amounts of free hormone where only unbound hormone is metabolically active.

Pharmacodynamics · 1 item

Oral levothyroxine is a synthetic hormone that exerts the same physiologic effect as endogenous T<sub>4</sub>, thereby maintaining normal T<sub>4</sub> levels when a deficiency is present. Levothyroxine has a narrow therapeutic index and is titrated to maintain a euthyroid state with TSH (thyroid stimulating hormone) within a therapeutic range of 0.4–4.0 mIU/L. Over- or under-treatment with levothyroxine may have negative effects on growth and development, cardiovascular function, bone metabolism, reproductive function, cognitive function, emotional state, gastrointestinal function and glucose and lipid metabolism. The dose of levothyroxine should be titrated slowly and carefully and patients should be monitored for their response to titration to avoid these effects. TSH levels should be monitored at least yearly to avoid over-treating with levothyroxine which can result in hyperthyroidism (TSH <0.1mIU/L) and symptoms of increased heart rate, diarrhea, tremor, hypercalcemia, and weakness to name a few. As many cardiac functions including heart rate, cardiac output, and systemic vascular resistance are closely linked to thyroid status, over-treatment with levothyroxine may result in increases in heart rate, cardiac wall thickness, and cardiac contractility and may precipitate angina or arrhythmias, particularly in patients with cardiovascular disease and in elderly patients. In populations with any cardiac concerns, levothyroxine should be initiated at lower doses than those recommended in younger individuals or in patients without cardiac disease. Patients receiving concomitant levothyroxine and sympathomimetic agents should be monitored for signs and symptoms of coronary insufficiency. If cardiac symptoms develop or worsen, reduce the levothyroxine dose or withhold for one week and restart at a lower dose. Increased bone resorption and decreased bone mineral density may occur as a result of levothyroxine over-replacement, particularly in post-menopausal women. The increased bone resorption may be associated with increased serum levels and urinary excretion of calcium and phosphorous, elevations in bone alkaline phosphatase and suppressed serum parathyroid hormone levels. Administer the minimum dose of levothyroxine that achieves the desired clinical and biochemical response to mitigate this risk. Addition of levothyroxine therapy in patients with diabetes mellitus may worsen glycemic control and result in increased antidiabetic agent or insulin requirements. Carefully monitor glycemic control after starting, changing or discontinuing levothyroxine.

Mechanism of Action · 1 item

Levothyroxine is a synthetically prepared levo-isomer of the thyroid hormone thyroxine (T<sub>4</sub>, a tetra-iodinated tyrosine derivative) that acts as a replacement in deficiency syndromes such as hypothyroidism. T<sub>4</sub> is the major hormone secreted from the thyroid gland and is chemically identical to the naturally secreted T<sub>4</sub>: it increases metabolic rate, decreases thyroid-stimulating hormone (TSH) production from the anterior lobe of the pituitary gland, and, in peripheral tissues, is converted to T<sub>3</sub>. Thyroxine is released from its precursor protein thyroglobulin through proteolysis and secreted into the blood where is it then peripherally deiodinated to form triiodothyronine (T<sub>3</sub>) which exerts a broad spectrum of stimulatory effects on cell metabolism. T<sub>4</sub> and T<sub>3</sub> have a relative potency of ~1:4. Thyroid hormone increases the metabolic rate of cells of all tissues in the body. In the fetus and newborn, thyroid hormone is important for the growth and development of all tissues including bones and the brain. In adults, thyroid hormone helps to maintain brain function, food metabolism, and body temperature, among other effects. The symptoms of thyroid deficiency relieved by levothyroxine include slow speech, lack of energy, weight gain, hair loss, dry thick skin and unusual sensitivity to cold. The thyroid hormones have been shown to exert both genomic and non-genomic effects. They exert their genomic effects by diffusing into the cell nucleus and binding to thyroid hormone receptors in DNA regions called thyroid hormone response elements (TREs) near genes. This complex of T<sub>4</sub>, T<sub>3</sub>, DNA, and other coregulatory proteins causes a conformational change and a resulting shift in transcriptional regulation of nearby genes, synthesis of messenger RNA, and cytoplasmic protein production. For example, in cardiac tissues T<sub>3</sub> has been shown to regulate the genes for α- and β-myosin heavy chains, production of the sarcoplasmic reticulum proteins calcium-activated ATPase (Ca2+-ATPase) and phospholamban, β-adrenergic receptors, guanine-nucleotide regulatory proteins, and adenylyl cyclase types V and VI as well as several plasma-membrane ion transporters, such as Na+/K+–ATPase, Na+/Ca2+ exchanger, and voltage-gated potassium channels, including Kv1.5, Kv4.2, and Kv4.3. As a result, many cardiac functions including heart rate, cardiac output, and systemic vascular resistance are closely linked to thyroid status. The non-genomic actions of the thyroid hormones have been shown to occur through binding to a plasma membrane receptor integrin aVb3 at the Arg-Gly-Asp recognition site. From the cell-surface, T<sub>4</sub> binding to integrin results in down-stream effects including activation of mitogen-activated protein kinase (MAPK; ERK1/2) and causes subsequent effects on cellular/nuclear events including angiogenesis and tumor cell proliferation.

Biological Half-Life · 3 items

T<sub>4</sub> half-life is 6 to 7 days. T<sub>3</sub> half-life is 1 to 2 days.

In dogs orally administered levothyroxine has relatively ... short elimination half life when compared to humans. ... The serum half life is approximately 12-16 hours.

The usual plasma half-lives of thyroxine and triiodothyronine are 6-7 days and approximately 1-2 days, respectively. The plasma half-lives of thyroxine and triiodothyronine are decreased in patients with hyperthyroidism and increased in those with hypothyroidism.

Metabolism/Metabolites · 6 items

Approximately 70% of secreted T<sub>4</sub> is deiodinated to equal amounts of T<sub>3</sub> and reverse triiodothyronine (rT<sub>3</sub>), which is calorigenically inactive. T<sub>4</sub> is slowly eliminated through its major metabolic pathway to T<sub>3</sub> via sequential deiodination, where approximately 80% of circulating T<sub>3</sub> is derived from peripheral T<sub>4</sub>. The liver is the major site of degradation for both T<sub>4</sub> and T<sub>3</sub>, with T<sub>4</sub> deiodination also occurring at a number of additional sites, including the kidney and other tissues. Elimination of T<sub>4</sub> and T<sub>3</sub> involves hepatic conjugation to glucuronic and sulfuric acids. The hormones undergo enterohepatic circulation as conjugates are hydrolyzed in the intestine and reabsorbed. Conjugated compounds that reach the colon are hydrolyzed and eliminated as free compounds in the feces. Other minor T<sub>4</sub> metabolites have been identified.

Yields l-tyrosine in rabbit, in rat /From table/

Yields 3,3',5-triiodo-L-thyronine in man, rat, dog, rabbit. /From table/

Yields l-thyroxine-4'-beta-d-glucuronide in dog, in man, in rat. Yields l-thyroxine-4'-sulfate in dog. /From table/

Yields 3,3',5,5'-tetraiodothyropyruvic acid in rat. Yields l-thyronine in rat. /From table/

Yields 3,3'-diiodo-l-thyronine in dog. Yields 3,3',5,5'-tetraiodothyroacetic acid in man, in rat. /From table/

Uses & manufacturing

Uses · 2 items

MEDICATION (VET)

MEDICATION

Methods of Manufacturing · 2 items

The thyroid hormones thyroxine (L-3,5,3',5'-tetraiodothyronine, T4) and 3,5,3'-triiodothyronine, T3, are iodinated derivatives of thyronine and are formed by oxidative coupling of the precursors 3-monoiodotyrosine and 3,5-diiodotyrosine.

Synthesized and stored as amino acid residues of thyroglobulin, the major protein component of the thyroid follicular colloid.

Formulations/Preparations · 5 items

Levothyroxine Sodium Powder (Veterinary): 0.22% (1 g of T4 in 454 g of powder): One level teaspoonful contains 12 mg of T4. Available in 1 lb and 10 lb containers; many trade name products may be available and include: Equine Thyroid Supplement, Thyrozine Powder, Levoxine Powder; Thyro-L, Throxine-L Powder, Thyrosyn Powder, Thyrokare Powder; (Rx). Labeled for use in horses.

Levothyroxine Oral Solution: 1 mg/mL in 30 mL bottles: Leventa Oral Solution; (Rx). Labeled for use in dogs.

Levothyroxine Sodium tablets Chewable (Veterinary): 0.1 mg, 0.2 mg, 0.3 mg, 0.4 mg, 0.5 mg, 0.6 mg, 0.7 mg, 0.8 mg; Products that may be available include: Canine Thyroid Chewable Tablets, Nutrived T-4 Chewable Tablets, Thyromed Chewable Tablets; (Rx). Labeled for use in dogs.

Levothyroxine Sodium Tablets: 0.1 mg, 0.2 mg, 0.3 mg, 0.4 mg, 0.5 mg, 0.6 mg, 0.7 mg, 0.8 mg and 1 mg; many trade name products may be available and include: Soloxine, Levosyn, Thyro_tabs, Thyrosyn, Thyrosine-L Tablets, Thyrozine, Thyrokare, generic; (Rx). Labeled for use in dogs.

Table: Levothyroxine Sodium Preparations [Table#4442]

General Manufacturing Information · 3 items

L-Tyrosine, O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-: ACTIVE

Top 200 drug - Syntheroid

Synthroid is synthetic levothyroxine and is identical to that produced in the human thyroid gland.

Related reactions

31 records

Linked notes

Loading…