Dantrium

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Dantrium are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Dantrium?

The molecule Dantrium presents a molecular formula of C₁₄H₁₀N₄O₅ and its IUPAC name is 1-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione.

Dantrium is the brand name for a medication called dantrolene sodium, which is used to treat muscle spasms and stiffness caused by conditions such as spinal cord injury and multiple sclerosis. It is a central nervous system (CNS) depressant that works by relaxing the muscles and reducing spasms..

Dantrolene sodium is a synthetic compound that was first developed in the 1960s and was approved by the US Food and Drug Administration (FDA) in 1978. It is available in the form of capsules or an injectable solution and is usually taken orally or intravenously, depending on the specific condition being treated..

Dantrolene sodium is primarily used to treat muscle spasms and stiffness caused by conditions such as spinal cord injury and multiple sclerosis. It is also sometimes used to treat malignant hyperthermia, a rare and potentially life-threatening condition that can occur during or after surgery..

In addition to its use in the treatment of muscle spasms and stiffness, dantrolene sodium has also been studied for its potential to treat a number of other conditions, including dystonia, a movement disorder characterized by involuntary muscle contractions, and neuroleptic malignant syndrome, a rare but serious side effect of certain medications..

While dantrolene sodium is generally considered safe and effective when taken as directed, it can cause side effects in some people, such as dizziness, drowsiness, and nausea. It may also interact with certain medications, so it is always best to speak with a healthcare professional before taking it..

Summary

From all the above, this molecule is the brand name for a medication called dantrolene sodium, which is used to treat muscle spasms and stiffness caused by conditions such as spinal cord injury and multiple sclerosis. It is a central nervous system (CNS) depressant that works by relaxing the muscles and reducing spasms. It is generally considered safe and effective when taken as directed, but can cause side effects in some people and may interact with certain medications..

3D structure

Cartesian coordinates

Geometry of Dantrium in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Molecule descriptors

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

• CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
• Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
• ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
• PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
• RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
• ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
• CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

Physico-Chemical properties

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Ų are required. Thus, molecules with a polar surface area greater than 140 Ų tend to be poorly permeable to cell membranes.