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SDF/Mol File of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane (C6H3Cl9O3)

Identification of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane Chemical Compound

2D chemical structure image of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane
Chemical Formula C6H3Cl9O3
Molecular Weight 442.16052 g/mol
IUPAC Name 2,4,6-tris(trichloromethyl)-1,3,5-trioxane
SMILES String ClC(Cl)(Cl)C1OC(OC(O1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI InChI=1S/C6H3Cl9O3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15/h1-3H/t1-,2+,3-
InChIKey WCBBGYBHNLCJSJ-JWLKCBQTSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane 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 2,4,6-tris(trichloromethyl)-1,3,5-trioxane 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.

3D chemical structure image of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane
Ball-and-stick model of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane

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Additional Information for Identifying 2,4,6-tris(trichloromethyl)-1,3,5-trioxane Molecule

  • Chemical structure of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane is available in chemical structure page of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane

    The molecular weight of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane is available in molecular weight page of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane

    The chemical formula of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane is given in chemical formula page of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane is:

    InChI=1S/C6H3Cl9O3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15/h1-3H/t1-,2+,3-

    It can provide a standard way to encode the molecular information of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane 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 2,4,6-tris(trichloromethyl)-1,3,5-trioxane is:

    InChIKey=WCBBGYBHNLCJSJ-JWLKCBQTSA-N

    The InChIKey may allow easier web searches for 2,4,6-tris(trichloromethyl)-1,3,5-trioxane, but it needs to be linked to the full InChI to get back to the original structure of the 2,4,6-tris(trichloromethyl)-1,3,5-trioxane since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane

    The 2,4,6-tris(trichloromethyl)-1,3,5-trioxane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane including the registry numbers are listed below, if available:



    None available.


2,4,6-tris(trichloromethyl)-1,3,5-trioxane Identification Summary Frequently Asked Questions (FAQs)

What’s the 2,4,6-tris(trichloromethyl)-1,3,5-trioxane formula?
C6H3Cl9O3
How many atoms and what elements are included in the 2,4,6-tris(trichloromethyl)-1,3,5-trioxane molecule?
21 atom(s) - 3 Hydrogen atom(s), 6 Carbon atom(s), 3 Oxygen atom(s), and 9 Chlorine atom(s)
How many chemical bonds and what kind of bonds are in the 2,4,6-tris(trichloromethyl)-1,3,5-trioxane structure?
21 bond(s) - 18 non-H bond(s), 1 six-membered ring(s), and 3 ether(s) (aliphatic)
What’s the 2,4,6-tris(trichloromethyl)-1,3,5-trioxane’s molar mass?
442.16052 g/mol
What’s the SMILES structure of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane?
ClC(Cl)(Cl)C1OC(OC(O1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
What’s the InChI code of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane?
InChI=1S/C6H3Cl9O3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15/h1-3H/t1-,2+,3-
What’s the InChIKey format of 2,4,6-tris(trichloromethyl)-1,3,5-trioxane?
WCBBGYBHNLCJSJ-JWLKCBQTSA-N

28 The contents of this page can freely be shared if cited as follows:
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).

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