SDF/Mol File of 2,3,4,6-TETRABROMOPHENOL (C6H2Br4O)
Identification of 2,3,4,6-TETRABROMOPHENOL Chemical Compound
| Chemical Formula | C6H2Br4O |
|---|---|
| Molecular Weight | 409.69548 g/mol |
| IUPAC Name | 2,3,4,6-tetrabromophenol |
| SMILES String | Oc1c(Br)cc(Br)c(Br)c1Br |
| InChI | InChI=1S/C6H2Br4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H |
| InChIKey | CXPJZISGVIVNEL-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2,3,4,6-TETRABROMOPHENOL is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2,3,4,6-TETRABROMOPHENOL molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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 2,3,4,6-TETRABROMOPHENOL Molecule
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Chemical structure of 2,3,4,6-TETRABROMOPHENOL
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,3,4,6-TETRABROMOPHENOL is available in chemical structure page of 2,3,4,6-TETRABROMOPHENOL, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 2,3,4,6-TETRABROMOPHENOL
The molecular weight of 2,3,4,6-TETRABROMOPHENOL is available in molecular weight page of 2,3,4,6-TETRABROMOPHENOL, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2,3,4,6-TETRABROMOPHENOL
The chemical formula of 2,3,4,6-TETRABROMOPHENOL is given in chemical formula page of 2,3,4,6-TETRABROMOPHENOL, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 2,3,4,6-TETRABROMOPHENOL
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,3,4,6-TETRABROMOPHENOL is:
InChI=1S/C6H2Br4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
It can provide a standard way to encode the molecular information of 2,3,4,6-TETRABROMOPHENOL 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 2,3,4,6-TETRABROMOPHENOL is:
InChIKey=CXPJZISGVIVNEL-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2,3,4,6-TETRABROMOPHENOL, but it needs to be linked to the full InChI to get back to the original structure of the 2,3,4,6-TETRABROMOPHENOL since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2,3,4,6-TETRABROMOPHENOL
The 2,3,4,6-TETRABROMOPHENOL compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,3,4,6-TETRABROMOPHENOL including the registry numbers are listed below, if available:
- Phenol,2,3,4,6-tetrabromo-
- Phenol, 2,3,4,6-tetrabromo-
- 14400-94-3
2,3,4,6-TETRABROMOPHENOL Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2,3,4,6-TETRABROMOPHENOL formula? |
|---|
| C6H2Br4O |
| How many atoms and what elements are included in the 2,3,4,6-TETRABROMOPHENOL molecule? |
| 13 atom(s) - 2 Hydrogen atom(s), 6 Carbon atom(s), 1 Oxygen atom(s), and 4 Bromine atom(s) |
| How many chemical bonds and what kind of bonds are in the 2,3,4,6-TETRABROMOPHENOL structure? |
| 13 bond(s) - 11 non-H bond(s), 6 multiple bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 aromatic hydroxyl(s) |
| What’s the 2,3,4,6-TETRABROMOPHENOL’s molar mass? |
| 409.69548 g/mol |
| What’s the SMILES structure of 2,3,4,6-TETRABROMOPHENOL? |
| Oc1c(Br)cc(Br)c(Br)c1Br |
| What’s the InChI code of 2,3,4,6-TETRABROMOPHENOL? |
| InChI=1S/C6H2Br4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H |
| What’s the InChIKey format of 2,3,4,6-TETRABROMOPHENOL? |
| CXPJZISGVIVNEL-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).