Structure & Deep Data of Tiratricol (C14H9I3O4)
Identification of Tiratricol Chemical Compound
| Chemical Formula | C14H9I3O4 |
|---|---|
| Molecular Weight | 621.93227 g/mol |
| IUPAC Name | 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid |
| SMILES String | OC(=O)Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2 |
| InChI | InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) |
| InChIKey | UOWZUVNAGUAEQC-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Tiratricol molecule contains a total of 31 bond(s). There are 22 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), 1 aromatic hydroxyl(s), and 1 ether(s) (aromatic). Images of the chemical structure of Tiratricol are given below:
The 2D chemical structure image of Tiratricol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Tiratricol are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Tiratricol is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Tiratricol. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Tiratricol is provided here.
The Tiratricol molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Tiratricol molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Tiratricol can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- Name: ethanol
- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Tiratricol Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Tiratricol
The SMILES string of Tiratricol is OC(=O)Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Tiratricol.
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Structure Data File (SDF/MOL File) of Tiratricol
The structure data file (SDF/MOL File) of Tiratricol is available for download in the SDF page of Tiratricol, which provides the information about the atoms, bonds, connectivity and coordinates of Tiratricol. The Tiratricol structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Tiratricol
The molecular formula of Tiratricol is available in chemical formula page of Tiratricol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Tiratricol
The molecular weight of Tiratricol is available in molecular weight page of Tiratricol, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Tiratricol
The Tiratricol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Tiratricol including the various registry numbers, if available:
- [4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic Acid (Triiodothyroacetic Acid)
- S4185,51-24-1
- (4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid
- BRD-K61236135-001-03-3
- SR-01000003135-3
- D07214
- 3,3',5-Triiodothyroacetic acid, free acid
- SBI-0207015.P001
- 3,3',5-Triiodothyroacetic acid, >=90%
- R418
- CCG-213970
- 3,3',5-TRIIODOTHYROACETICACID
- 1477-04-9 (hydrochloride salt)
- HY-B1201
- Pharmakon1600-01506047
- HMS3652J07
- HMS3264A05
- HMS2095J05
- HMS1568J05
- Benzeneacetic acid, 4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-
- 3,3',5'-Triiodothyroacetic acid
- 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic acid
- BDBM18862
- GTPL2637
- 3,3,5-triiodothyroacetic acid
- 29OQ9EU4R1
- Triiodothyroacetic acid, 3
- 1nq0
- Tiracana (TN)
- 3',3,5-Triiodothyroacetic acid
- C14H9I3O4
- 2-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid
- Tatrois
- Tiratricolum [INN-Latin]
- Triiodothyroacetic acid
- 4HY
- 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid
- Tiratricolum
- 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylacetic acid
- [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID
- Tiratricol, 3,3',5-triiodothyroacetic acid
- Triacana
- CAS-51-24-1
- MFCD00055931
- Tiratricol (INN)
- Tiratricol [INN]
- 3,3',5-TRIIODOTHYROACETIC ACID
- Triac
- 51-24-1
- Tiratricol
- Ambap51-24-1
Tiratricol Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Tiratricol? |
|---|
| C14H9I3O4 |
| How many atoms and what are the elements included the Tiratricol molecule? |
| 30 atom(s) - 9 Hydrogen atom(s), 14 Carbon atom(s), 4 Oxygen atom(s), and 3 Iodine atom(s) |
| How many chemical bonds and what kind of bonds are included the Tiratricol structure? |
| 31 bond(s) - 22 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), 1 aromatic hydroxyl(s), and 1 ether(s) (aromatic) |
| What’s the Tiratricol’s molecular weight? |
| 621.93227 g/mol |
| What’s the SMILES code of Tiratricol? |
| OC(=O)Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2 |
| What’s the InChI string of Tiratricol? |
| InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) |
| What’s the InChIKey code of Tiratricol? |
| UOWZUVNAGUAEQC-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).