The Chemical Calculator Field

The stoichiometric formula of the loaded 2D structure is placed in the field on the right hand side of the screen. This field is a stoichiometrtic calculation field that can be used to execute subsequent calculations. For example, the entry 9*CO2/C9H8O4*1.25 would return the amount of CO2 produced by the combustion of 1.25 grams of aspirin.

Close

The Compound Name Field

Enter a compound name in the Compound Identifier field and click Load. AKA will contact the PubChem for the compound's structure and identifier data. With this information, AKA will construct specialized chemical queries for chemical compound-specific searches. A structure can also be loaded by clicking the Draw Button. After a structure is loaded, click the Search link and select a specialized query link that best describes your search interests.

A Name, SMILES, Standard InChI, or InChIKey can be used in the Compound Identifier field. If the entered text contains a plus (+) character, the + must be replaced with a tilde (~) character. When entering an InChI or SMILES, the entry should start with InChI= or SMILES= with the actual identifier following the equal sign.

Close

Email Links

To email this 2D structure image, copy/paste the following link into your email:

 

To email this 2D image as a 3D Jmol model, copy/paste the following link into your email:

 

Close

CheMagic: Otis Rothenberger & Jim Webb
Illinois State University
O=CHem: Thomas Newton
University of Southern Maine

Visit us at CheMagic.com to see our powerful Virtual Molecular Model Kit. The model kit is powered by the Jmol Java Applet (Jmol open source developers). Like this CheMagic AKA page, the model kit connects directly to PubChem. The JSDraw Editor is provided by Tony Yuan from Scilligence. Finally, credit must be given to Google, NIST, and IUPAC for having the foresight to index InChI and InChIKey identifiers of chemical compounds in Google.

Close

Chemical Identifiers

At a primary level, chemical identifiers are text expressions that uniquely identify a chemical compound. Useful identifiers include name, IUPAC name, SMILES, InChI, InChIKey, CAS#, atomic coordinate file, and more. At a secondary level, some of these identifiers (SMILES, InChI, and coordinate files) can be used to render 2D and 3D structures. Simple identifiers that code atomic connections, including stereochemistry (SMILES and InChI), are particularly useful in rendering structures and searching databases.

Close

AKA, PubChem & ChemSpider

AKA is a browser application that interfaces with PubChem and ChemSpider to construct compound-specific queries used in chemical database searches. The identifiers in these queries, SMILES, InChI, InChIKey, etc., allow rapid transfer of information from PubChem, ChemSpider, NIST, ChEBI, Wikipedia, and other data sources.

AKA sends an initial query to PubChem that returns the structure and formula for the identifier entered in the Compound Identifier field. Subsequent clicking of the Search link constructs several identifier-specialized queries that return links to specific chemical database information.

Close

AKA Query Constructor

Close

PubChem Identifier Response

 

Close