Top 10 Authoritative Compound Information Databases

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Understanding a compound begins with its basic information, essentially serving as its identity card. Here, we have compiled the ten most frequently used compound databases to aid you in your research and discovery.

PubChem

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PubChem is a free database providing extensive compound information, including molecular formula, SMILES, 2D and 3D structures, InChI and InChIKey, molecular weight, partition coefficient, number of hydrogen bond donors and acceptors, number of rotatable bonds, and tautomer count.

It also includes information about the compound as a drug, its formulations, pharmacological properties, toxicity, and biological activity assays. PubChem, available since 2004, links NIH’s PubMed/Entrez information and divides its data into three interconnected databases: PubChem Substance, PubChem Compound, and PubChem BioAssay.

ChemSpider

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ChemSpider is a database under the Royal Society of Chemistry, aggregating information from over 55 million compounds sourced from various databases. It includes data from marine natural products, ACD Labs, EPA’s DSSTox, and various chemical suppliers.

Users can search using systematic names, commercial names, synonyms, and registry numbers, and perform advanced searches using structure, substructure, molecular formula, molecular weight, CAS numbers, and supplier data. ChemSpider supports mobile searches on iOS and Android platforms.

Phenol-Explorer

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Phenol-Explorer is the first comprehensive database dedicated to polyphenol content in foods. It contains data on 500 different polyphenols in 400 foods, with over 35,000 content values extracted from more than 1,300 scientific publications.

The database allows users to search for foods, polyphenols, and metabolites identified through various analytical methods.

ZINC

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ZINC is a database containing over 20 million compounds suitable for virtual screening. Users can search using ZINCID, SMILES, and other formats, obtaining information on compound structure, properties like xLogP, solubility, hydrogen bond donors and acceptors, 2D and 3D structures, and supplier details.

Users can upload molecules by drawing or entering SMILES strings and can download molecular structures in various formats for free.

DrugBank

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DrugBank is a unique database combining bioinformatics and cheminformatics resources on drugs and drug targets. It includes 8,206 drug entries, with 1,991 FDA-approved small molecule drugs, 207 FDA-approved biotech drugs, 93 nutraceuticals, and 6,000 experimental drugs. It links 4,333 non-redundant protein sequences to these drug entries.

DrugBank provides detailed information on drugs, including CAS numbers, trade names, molecular formulas, SMILES, 2D and 3D structures, pharmacological properties, toxicity, mechanisms of action, and links to external databases like ChEBI, GenBank, and PubChem.

Toxnet

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Toxnet from the U.S. National Library of Medicine is a database focusing on the toxicity of compounds. It includes sub-databases like:

  • HSDB (Hazardous Substances Data Bank): Contains data on 4,500 toxic or potentially toxic chemicals.
  • TOXLINE: A bibliographic database with 3 million citations on biochemical, pharmacological, physiological, and toxicological effects of drugs and chemicals.
  • ChemIDplus: Provides chemical structure and nomenclature information.

Drug Future

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Drug Future primarily features the Registry of Toxic Effects of Chemical Substances (RTECS), containing data on the toxicity of chemicals, including primary irritation, mutagenic effects, reproductive effects, tumorigenic effects, acute toxicity, and multi-dose toxicity.

It records values like LD50, LC50, TDLo, and TCLo, along with species and administration routes. The database often requires multiple search attempts using different identifiers due to occasional search bugs.

ChemBlink

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ChemBlink provides safety data sheets (MSDS) and toxicological information for compounds. Users can search by CAS number and chemical names, although some compounds might be searchable only by one identifier but not the other.

Chemical Book

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Chemical Book offers a resource platform for chemical industry users, allowing searches by Chinese name, CAS number, English name, molecular formula, molecular weight, MDL number, EINECS number, and structure. It provides MSDS and toxicological information for compounds.

MOLBASE

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MOLBASE originated as an internal platform for the Chinese Academy of Sciences. Its commercial version, MOLBASE, launched in 2013, serves as a comprehensive chemical e-commerce platform. It provides encyclopedic information on compounds and supports structure-based searches, allowing users to find compounds without knowing the CAS number. The platform features user-friendly tools for drawing chemical structures.

These databases are invaluable resources for researchers, providing comprehensive and reliable information on a wide range of chemical compounds.

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