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Images of Pure
Chemical Substances

Mol-Instincts Web-Information Project

Pure Substance Images for Professional Tasks

High-quality images of pure chemical substances are typically required for professional reports, articles, presentations, webpages and books, etc. Yet, in many cases difficulties arise in accessing such images on the web particularly when the target chemical substance is not popular in chemical-related industries.

As an effort to fulfill the aforementioned needs, an automatic process to generate the images of chemical substances has been developed. The images can instantly be found by Google search as long as Google indexed them. The total number of chemical substances processed so far is over 200 thousand, which will be updated on a continuous basis.

Search Chemical Image

Enter compound to search for chemical image:

Input a chemical compound consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atom(s)

Input example for Ethanol:

  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

What’s Available

The images of pure chemical substances are readily accessible under the following categories:

  • 3-Dimensional Molecular Structure Images

    High-quality images of 3-dimensional molecular structures are provided by 3 different models, namely, stick, ball & stick, and space-filling. The stick model displays the bond connections using rods, while the ball & stick model represents atoms using spheres.
    The space-filling model also makes use of spheres to represent the atoms, but the radii are proportional to the radii of the atoms and whose center-to-center distances are proportional to the distances between the atomic nuclei. As an example, the stick, ball & stick, and space-filling models of cholesterol are given below:

    • Stick Model Image of Cholesterol
    • Ball & Stick Model Image of Cholesterol
    • Space-filling Model Image of Cholesterol
    • Ball & Stick Model Animated Gif of Cholesterol

    For a better observation of the molecular structure, the animated gif of the ball & stick model is also provided as shown above. The animated gif may be useful for the presentation and/or web publication.

  • Molecular Surface Images

    High-quality images of 2 molecular surface models are provided, i.e., van der Waals surface and solvent-accessible surface. The van der Waals surface is an abstract representation of the molecule based upon the hard cutoffs of van der Waals radii for individual atoms, while the solvent accessible surface is a contour of the center of the solvent probe as it is rolled on the target molecule (see figure below):

    The images of van der Waals surface, the animated gif, and the solvent-accessible surface for the case of cholesterol as an example are given below:

    • van der Waals Surface Image of Cholesterol
    • van der Waals Surface Animated Gif of Cholesterol
    • Solvent-Accessible Surface Image of Cholesterol
  • Molecular Orbital Images

    In case the target chemical substances have been processed with quantum chemical calculations in accordance with the automatic procedures of Mol-Instincts, the images of Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are provided. The surfaces are presented by red or blue for negative or positive wave function, respectively. As an example, the HOMO and LUMO images and the corresponding animated gifs are illustrated below.

    • HOMO Image of Cholesterol
    • LUMO Image of Cholesterol
    • HOMO Animated Gif of Cholesterol
    • LUMO Animated Gif of Cholesterol

    When you search for the molecular orbital images using Google, it is probably more efficient to add the “orbital”, “HOMO”, and/or “LUMO” in your search keywords. For instance, if you are searching for the LUMO orbital images of cholesterol, the keywords we recommend are “cholesterol orbital image mol-instincts” or “cholesterol LUMO image mol-instincts”.

Mol-Instincts Web-Information Project

For our Mol-Instincts and/or ChemRTP users to be more efficient in accessing the required data and information, we are publishing the webpages providing various properties of pure chemical substances that may be readily found by Google search. All the data and information in these webpages are originated from Mol-Instincts or ChemRTP. The amount of data and information to be published is up to 8 billion sets.

Mol-Instincts is a fundamental chemical database powered by 41 patented technologies based on quantum chemical computations, statistical thermodynamics, QSPR (Quantitative Structure-Property Relationship), and artificial neural network-based AI (Artificial Intelligence).

ChemRTP is a real-time predictor of the various properties of pure chemical substances based on QSPR (Quantitative Structure-Property Relationship), and artificial neural network-based AI (Artificial Intelligence).

Mol-Instincts and ChemRTP have been cited a number of times in high-impact scientific journals including but not limited to NATURE, ELSEVIER, Springer, American Chemical Society (ACS), Royal Society of Chemistry (RSC), Wiley, etc.

The image generation engine has been developed as a part of Mol-Instincts and ChemRTP platform to process dozens of millions of chemical substances at a time on an automatic basis. This process is executed on a parallel computational platform equipped with thousands of CPU cores. The engine is now applied to generate the images available on the web, targeting billions of pure substance images to be created in a few years.