Chemical structure uses a structure query to retrieve substances of interest. You can specify an exact structure, a substructure, or a similarity structure.
Under the Substances list on the left-hand menu, choose "Chemical Structure"
Open a new pop-up window by clicking on the stricture editor
Using the drawing tools create the structure you are interested in
It is possible to search for an exact match, substructure search or similarity search. Once you select the type of search, hit "OK" and will appear in the search box, You have to hit "search" even after selecting "OK"
Go to Refining Results for substance searchs
Markush searching retrieves patent references by matching your structure query against generic structures referenced in patents. Markush structures (-R) are chemical symbols used to indicate a collection of chemicals with similar structures. They are also known as "generic" chemical structures. The Marush Structures are used to protect whole classes of compounds with common properties.
R= must equal 2 or more element and less than 20 possible elements
It is possible to search for only the variables specified, or for a wider range to look for anything search for the substructure
Refine the results using the same approach as with reference searching.
Molecular formula retrieves substances whose formulas contain the specified atoms and atom count.
Molecular Formula - Use Hill Order to type in the molecular formula
Hill Order
All like atoms are grouped together
Carbons first, then hydrogens, and everything else in alphabetical order
In the absence of carbon, all atom groups should be in alphabetical order.
The formula search is case sensitive and can distinguish Co from CO
Hit "Search" to retrieve the results
Use the menus on the left side to analyze and refine the results
It is possible to analyze by:
Bioactive Indicators
Commercial Availability
Elements
Reaction Availability
Substance role
Target Indicators
Go to Refining Results for substance searchs
Property allows you to begin a search with a set of substances that meet specific property criteria
Properties have two categories; Experimental and Predicted.
The University of Pennsylvania subscribes to other resources which have greater flexibility when searching by property
Substance Identifier is the most open ended of the search options. A substance identifier can be a CAS registry number, or chemical name, a common name, trade name, or acronym, the search can have up to 25 substance identifiers, and should be entered one per line.
From the results SciFinder retrieves the substance to see additional information about a substance, use the icons and links that appear around the structure.
References (the paper icon)
Reactions (the green beaker icon)
Commercial sources (the orange flask with price tag icon)
Links to Regulatory Information, Spectra and Experimental Properties, are in the bottom left corner when the data is available
Click the CAS Registry NumberSM to learn even more about a particular substance.
Go to Refining Results for substance searches
Once you have run the initial search it is possible to refine the results using the structure editor using the menu on the left side of the searching page.
Chemical structure- The structure editor allows the user to search via structure, which is a unique refinement tool or if the structure is;
commercially available
single component
specific substance classes
specific types of studies.
Isotope containing
Include only isotope-containing substances
Exclude isotope-containing substances
Metal containing
Include only metal containing substances
Exclude metal containing substances
Commercial availability or not
Property availability
any property
any predicted property
any experimental property
any selected experimental property
Property values
(Boiling Point, Melting Point, Predicted H Acceptors, H Donors, Molecular Weight, logP, Freely Rotatable Bonds, Bioconcentration Factor, Density, Enthalpy of Vaporization, Flash Point, H Acceptor/Donor Sum, Koc logD, Mass Intrinsic Solubility, Mass Solubility)
Reference attachment
Need to know Structure Searching
A link to the CAS with helpful training videos and demonstrations for reference searching in Scifinder.
Screen shots throughout this guide are taken from SciFinder and are used with permission from CAS. Copyright 2020 American Chemical Society, all rights reserved.
