Chemistry: Property/reaction/structure searching

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Pub Chem

Pub Chem is an open chemistry database from the National Institutes of Health.

It has information on chemical structures, identifiers, chemical and physical properties, biological activities, patents, health, safety, toxicity data, and many others. The resources below link out to specific aspects of PubChem.

PubChem Bioactivity Services
BioAssay summary and bioactivity analysis tools
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The BioActivity Summary service reports the available biological screening results for a single or a set of chemical samples. This service provide means for one to examine and compare biological outcomes across multiple biological tests. Please specify compounds using the given input methods. To retrieve specific test results, please specify bioassays.
PubChem Compound
Search unique chemical structures using names, synonyms or keywords. Links to available biological property information are provided for each compound.
PubChem BioAssay
"Search bioassay records using terms from the bioassay description, for example "cancer cell line". Links to active compounds and bioassay results are provided."
PubChem Structure Search
"Search PubChem's Compound database using a chemical structure as the query. Structures may be sketched or specified by SMILES, InChI, MOL files, or other formats."
PubChem Substance
"Search deposited chemical substance records using names, synonyms or keywords. Links to biological property information and depositor web sites are provided."

Online resources

ChemIDPlus
Database of more than 388,000 chemicals from the National Library of Medicine; searchable by name, RN, property, toxicity, molecular formula, structure, etc.
ChemSpider
ChemSpider is a free structure-centric community for chemists, providing access to millions of chemical structures and integration with many other online services. ChemSpider is the richest single source of structure-based chemistry information. Click here for mobile version Recently acquired by the Royal Society of Chemistry
Knovel Solvents - A Properties Database
This database is a comprehensive collection of over 145 properties for over 1600 different solvents including general, physical, health, safety, environmental, thermodynamic, transport, etc. These properties are contained in twelve fully searchable quick-reference tables. Each table contains solvent properties relevant to that category. In addition, the General Information table has links to synonyms and chemical structure and the Health Information table has links to various health effects and
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Detailed text files for each solvent are organized in alphabetic order and by solvent classification. Each text file contains the combined property information available from all of the interactive tables. All tabular data is searchable as general text as well as 55 specific textual properties and 91 specific numeric properties including chemical name, synonyms, formulas CAS Registry number, molecular weight, vapor pressure, etc. The basic and keyword searches will return filtered, highlighted tabular data as well as select property data sheets with highlighted text.
NIST Chemistry WebBook
Easy access to chemical and physical property data; can search by author, CAS registry number, chemical name, formula, molecular weight, structure, etc. Includes spectral data. (NIST = National Institute of Standards and Technology)
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The data provided in the site are from collections maintained by the NIST Standard Reference Data Program and outside contributors.
NIST Physical Reference Data
Includes elemental data, physical constants, atomic spectroscopy data, molecular spectroscopic data, atomic & molecular data, x-ray & gamma-ray data and more.
Reaction Attempts - The UsefulChem Project
This Open Notebook Science project offers reaction searching by a series of drop down menus which allow the user to Select Reactant of Named Product. After the first substance is selected, another choice is offered until options run out. The other search options begins with a SMARTS (SMiles ARbitrary Target Specification) string.
Knovel Material Property Search
Find materials and their property values - in right hand corner - click on Video to learn how to use this resources
Knovel Chemical Materials Search
Visual and interactive search of NIST pure compounds database for chemicals and their properties.

Online Properties Handbooks

Knovel Critical Tables, 2nd ed.
Contains interactive, searchable tables of physical, solvent and thermodynamic properties; several tables feature an Equation Plotter to plot thermodynamic properties as a function of temperature. **Also try a field search for dozens of properties across all of Knovel. You can search for specific or ranges of values in multiple fields at once.
Yaws' Handbook of Physical Properties for Hydrocarbons and Chemicals
A compendium of 2 interactive tables containing over 41,000 organic and inorganic chemicals, this broad work covers c1 to c100 organics and Ac to Zr inorganics.
Yaws' Handbook of Thermodynamic and Physical Properties of Chemical Compounds
Call Number: Online only
Check MARQCAT record for availability.

ThermoDex
Maintained by the University of Texas Libraries, Thermodex provides lists of print and some online resources which may contain the properties selected. The data are not in this database; it is a finding tool to locate handbooks which may contain the data. Check Marqcat to see if we hold the item you need.

SciFinder

Additional Reactions content included:
• more than 87,000 reactions from Organic Reactions dating from 1977-2006
• approximately 63,000 reactions from the 2001 electronic Encyclopedia of Reagents for Organic Synthesis (EROS)
• more than 5,200 reactions from Organic Syntheses dating from 1921-2006

Properties:
Here is a document listing and defining property data included in SciFinder.