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InChI v. 1.03 source code docs March 2011 InChI v. 1.04 Sep. 2011 IUPAC/InChI Trust InChI Licence 1.0 New license. Support for elements 105-112 added. CML support removed. InChI v. 1.05 Jan. 2017 IUPAC/InChI Trust InChI Licence 1.0 Support for elements 113-118 added. Experimental polymer support. Experimental large molecule support. RInChI v. 1.00
PubChem ChEMBL SMILES InChI LSM "LINCS". 43,700 LipidBank Japanese Conference on the Biochemistry of Lipids lipids "LipidBank". 7,009 LMSD LIPID MAPS Structure Database Lipids HMDB ChEBI PubChem InChI LMFA "LMSD". 44701 LOLI: List of Lists safety data sheets, regulation "LOLI". Mcule supplied chemicals InChI, SMILES, SDF, physichochemical ...
Chemists can search databases using parts of structures, parts of their IUPAC names as well as based on constraints on properties. Chemical databases are different from other general purpose databases in their support for substructure search, a method to retrieve chemicals matching a pattern of atoms and bonds which a user specifies.
Chemicalize is an online platform for chemical calculations, search, and text processing. [1] It is developed and owned by ChemAxon and offers various cheminformatics tools in freemium model: chemical property predictions, structure-based and text-based search, chemical text processing, and checking compounds with respect to national regulations of different countries.
The main structure of chemical names according to IUPAC nomenclature. IUPAC nomenclature is a set of recommendations for naming chemical compounds and for describing chemistry and biochemistry in general. The International Union of Pure and Applied Chemistry (IUPAC) is the international authority on chemical nomenclature and terminology.
IUPAC Nomenclature ensures that each compound (and its various isomers) have only one formally accepted name known as the systematic IUPAC name. However, some compounds may have alternative names that are also accepted, known as the preferred IUPAC name which is generally taken from the common name of that compound.
To avoid long and tedious names in normal communication, the official IUPAC naming recommendations are not always followed in practice, except when it is necessary to give an unambiguous and absolute definition to a compound. IUPAC names can sometimes be simpler than older names, as with ethanol, instead of ethyl alcohol. For relatively simple ...
INCI names often differ greatly from systematic chemical nomenclature or from more common trivial names and is a mixture of conventional scientific names, Latin and English words. INCI nomenclature conventions "are continually reviewed and modified when necessary to reflect changes in the industry, technology, and new ingredient developments". [2]