Formula 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 Formula Description
The Tiratricol molecule contains a total of 30 atom(s). There are 9 Hydrogen atom(s), 14 Carbon atom(s), 4 Oxygen atom(s), and 3 Iodine atom(s). A chemical formula of Tiratricol can therefore be written as:
C14H9I3O4
The chemical formula of Tiratricol shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Tiratricol Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of Tiratricol, which is not completely available in the chemical formula representation. The Tiratricol structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Tiratricol
The chemical structure image of Tiratricol is available in chemical structure page of Tiratricol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Tiratricol and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of Tiratricol.
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InChI (IUPAC International Chemical Identifier) information of Tiratricol
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Tiratricol is:
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)
It can provide a standard way to encode the molecular information of Tiratricol to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Tiratricol is:
InChIKey=UOWZUVNAGUAEQC-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Tiratricol, but it needs to be linked to the full InChI to get back to the original structure of the Tiratricol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Tiratricol
The Tiratricol compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Tiratricol including the registry numbers is given below, 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 they in the Tiratricol structure? |
| 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 are they in 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 molecular weight of Tiratricol? |
| 621.93227 g/mol |
| What’s the SMILES string of Tiratricol? |
| OC(=O)Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2 |
| What’s the InChI 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 of Tiratricol? |
| UOWZUVNAGUAEQC-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).