Using Substance Advanced Search Fields

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Note: For the Substances search type with a term in the field, the Molecular Formula Advanced Search Field with the AND operator is present by default.

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To search using a different Advanced Search Field:

  1. Select the operator:
    • AND
    • OR
    • NOT

      SFn-SubstanceSearch-Advanced-SelectingOperator.png

      Notes:
      • You may have up to 50 Advanced Search Fields (49 if also using the main search field).
      • Advanced Search Fields and their operators are processed in OR/AND/NOT order. See Substance Advanced Search Examples.
      • If you are using Advanced Search fields only, the first field you select will not have an operator.

        SFn-SubstanceSearch-Advanced-NoOperatorOnFirstField.png

  2. Select and enter the value or property. Multiple entries must be delimited by a comma, space, or semicolon. Note: You may enter up to 1000 characters including spaces, commas, or semicolons.

    SFn-SubstanceSearch-Advanced-SelectingField.png

    • Molecular Formula
      Note: Use dot-disconnection (e.g., C22H26CuN2O5.C2H3N) to indicate individual components when searching for salts and other multicomponent substances.
    • CAS Registry Number:
      • Substance RN
      • Component RN
    • Chemical Identifier:
      • Chemical Name
      • InChI Key
    • Document Identifier
    • Patent Identifier
    • Experimental Spectra:
      • Proton NMR
      • Carbon-13 NMR
      • Nitrogen-15 NMR
      • Fluorine-19 NMR
      • Phosphorous-31 NMR
    • Biological:
      • Bioconcentration Factor
      • Median Lethal Dose (mg/kg)
    • Chemical Properties:
      • Koc
      • logD
      • logP
      • Mass Intrinsic Solubility (g/L)
      • Mass Solubility (g/L)
      • Molar Intrinsic Solubility (g/L)
      • Molar Solubility (g/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)
      • Enthalpy of Vaporization (kj/mol)
      • Flash Point (°C)
      • Glass Transition Temperature (°C)
      • Melting Point (°C)

        Note: Check the Search key property values only box (when available for a property) to focus the property query only on data found in a substance's Key Physical Properties box or preferred substance values.

        SFn-SubstanceSearch-Advanced-EnteringValue.png

You may change the order of the operators/fields by clicking the Drag icon (SFn-DragFieldIcon.png) and moving the field. If there is only one operator, it will not move.

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Substance Advanced Search Examples

Example 1

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This query is processed as: (Flash Point (°C): >219 OR Melting Point (°C): <220) AND Median Lethal Dose (mg/kg): >160

This means each substance must have a Median Lethal Dose (mg/kg) of >160

AND

a Flash Point (°C) of >219

OR

a Melting Point (°C) of <220

This query could return substances that have:

  • Median Lethal Dose (mg/kg): >160 and Flash Point (°C): >219
  • Median Lethal Dose (mg/kg): >160 and Melting Point (°C): <220
  • Median Lethal Dose (mg/kg): >160, Flash Point (°C): >219, and Melting Point (°C): <220

Example 2

SFn-SubstancesSearch-AdvancedSearch-Example2.png

This query is processed as: Flash Point (°C): >219 NOT (Melting Point (°C): <220 AND Median Lethal Dose (mg/kg): >160)

This means each substance must have a Flash Point (°C) of >219

AND

NOT have a Melting Point (°C) of <220

AND

NOT have a Median Lethal Dose (mg/kg) of >160

This query could return substances that have:

  • Flash Point >219 AND Median Lethal Dose of >160 (as long as it does not contain a Melting Point of <220)
  • Flash Point >219 AND Melting Point of <220 (as long as it does not contain a Median Lethal Dose of >160)

Example 3

SFn-SubstancesSearch-AdvancedSearch-Example3.png

This query is processed as: ((C30H50O AND 426.72) NOT (-18.0 OR 2.5 OR -8.06)) AND Structure

This means each substance must have a relationship to the structure searched

AND

Each substance must have a Molecular Formula of C30H50O AND a Molecular Weight of 426.72

AND

NOT have an Optical Rotatory Power of -18.0 OR 2.5 OR -8.06