May 31, 2018

Substance Experimental and Predicted Property Search

These features allow a user to search substances by experimental and predicted property values.

Clicking Advanced search link on the home page (while substance type is selected) opens the Substance Advanced Search page. The Substance Property search section is located below the existing Molecular Formula search section. If both a molecular formula and a property are searched, they are combined.

Clicking the Select Property drop-down menu displays a list of available properties to search:

• Biological:
  • Median Lethal Dose (mg/kg)
  • Bioconcentration Factor
• Chemical:
  • Koc
  • LogD
  • LogP
  • Mass Intrinsic Solubility (g/L)
  • Mass Solubility (g/L)
  • Molar Intrinsic Solubility (mol/L)
  • Molar Solubility (mol/L)
  • Molecular Weight
  • pKa
  • Vapor Pressure (Torr)
• Density:
  • Density (g/cm3)
  • Molar Volume (cm3/mol)
• Electrical:
  • Electric Conductance (S)
  • Electric Conductivity (S/cm)
  • Electric Resistance (ohm)
  • Electric Resistivity (ohm*cm)
• Lipinski:
  • Freely Rotatable Bonds
  • Hydrogen Acceptors
  • Hydrogen Donor/Acceptor Sum
  • Hydrogen Donors
• Magnetic: Magnetic Moment (muB)
• Mechanical: Tensile Strength (Mpa)
• Optical and Scattering:
  • Optical Rotatory Power (degrees)
  • Refractive Index
• Structure Related: Polar Surface Area (Ų)
• Thermal:
  • Boiling Point (°C)
  • Glass Transition Temperature (°C)
  • Melting Point (°C)
  • Enthalpy Of Vaporization (kJ/mol)
  • Flash Point (°C)

The bold terms represent the categories of properties available to search, which corresponds directly with the property displays in the substance detail.

A value cannot be entered until a property type is selected. When a property type is selected, helper text appears to help you with the types of numeric values that are acceptable. The search will accept the following formats:

• Single values (e.g., - 1.15)
• Less than (e.g., - <7.53)
• Greater than (e.g., - >150)
• Range of values in the format “min to max” (e.g., - 9.3 to 15)
• Scientific notation (e.g., - 8.9e-2)

For substance properties that can be both experimental and predicted, the user is presented with an option to include predicted properties in the search.

If an invalid value format is entered, you will see an error message when you attempt to search or click outside of the Enter Value field.

To add another property to search, the user can click the Add Another Property link. Multiple properties are combined in the search.

Additional search criteria can be removed by click the X next to the search criteria. The first drop-down menu and text box in each section cannot be removed.

Previously selected spectra types will not be available for selection in additional search criteria.

The search button will remain disabled until at least one search criterion is populated. The enter/return key is mapped to the search button when focus is in a value text box.

Clicking the search button will direct the user to a substance result set of the corresponding substance in accordance with previously developed features.

Search Within Reaction Results by Structure

This feature allows users to filter reaction result sets by searching within the result set by structure. Upon arriving at a reaction result set, a Search Within Results filter is present.

Click the Draw button to open CAS Draw/ChemDoodle, and then draw a structure to search for matches within the displayed reactions.

Note: Stereochemistry is ignored in the filter structure.

If your original query was a structure query, you will see a Draw using current structure link that opens CAS Draw/ChemDoodle and displays the structure on which the original query results are based. Any modifications made to the structure within the editor will serve as a query within the result set.

Clicking the Cancel button returns you to the original result set. Clicking the OK button generates a thumbnail image of the structure in the filter and provides the options to select As Drawn or Substructure search modes.

At this point, you may still edit or remove the structure by clicking the Edit Structure or Remove links. Clicking the Find button filters the result set by the displayed structure. The original structure match highlighting (if present) is replaced by highlighting based on the filter structure.

When the filtered result set displays, you have two options within the filter:

• Remove: Removes the filter, re-displays the unfiltered result set, and returns the filter to its original state.
  
  
• Remove and Edit: Removes the filter, re-displays the unfiltered result set, and opens the structure editor:
  • Clicking Cancel in the structure editor also returns you to the original filter state.
    
    
  • Clicking OK in the structure editor updates the filter structure and returns you to the As Drawn/Substructure filter state.
    
    

New End User License Agreement (EULA)

A new EULA was released in order to comply with General Data Protection Regulations (GDPR), which is a regulation in EU law on data protection and privacy for all individuals within the European Union (EU) and European Economic Area (EEA).