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Screenshot of the CAS Common Chemistry database with information about caffeine ().. A CAS Registry Number [1] (also referred to as CAS RN [2] or informally CAS Number) is a unique identification number, assigned by the Chemical Abstracts Service (CAS) in the US to every chemical substance described in the open scientific literature, in order to index the substance in the CAS Registry.
CAS number C 10 H 16 N 2 O 8: Ethylenediaminetetraacetic acid (EDTA) 6381–92–6 C 12 H 22 O 11: sucrose: 57–50–1 C 18 H 29 O 3 S: sodium dodecyl benzenesulfonate: 2155–30–0 C 20 H 25 N 30: Lysergic acid diethylamide (LSD) 50–37–3 C 123 H 193 N 35 O 37: Common serum albumin (macromolecule) 9048–49–1 Ca(AlH 4) 2: calcium ...
The InChI algorithm converts input structural information into a unique InChI identifier in a three-step process: normalization (to remove redundant information), canonicalization (to generate a unique number label for each atom), and serialization (to give a string of characters).
first atom number 222 second atom number ttt bond type 1= Single, 2 = Double, 3 = Triple, 4 = Aromatic,5 = Single or Double, 6 = Single or Aromatic, 7 = Double or Aromatic, 8 = Any sss bond stereo For single bonds: 0 = not stereo; 1= up; 4=either, 6= down For double bonds:
Two earlier group number systems exist: CAS (Chemical Abstracts Service) and old IUPAC. Both use numerals (Arabic or Roman) and letters A and B. Both systems agree on the numbers. The numbers indicate approximately the highest oxidation number of the elements in that group, and so indicate similar chemistry with other elements with the same ...
[2] [3] The sequence information comes from CAS and GenBank, produced by the National Institutes of Health. The chemical information is produced by CAS, and is prepared by the CAS Registry System, which identifies each compound with a specific CAS registry number, index name, and graphic representation of its chemical structure.
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To be more specific, the name may need to represent the three-dimensional arrangement of the atoms. This requires adding more rules to the standard IUPAC system (the Chemical Abstracts Service system (CAS system) is the one used most commonly in this context), at the expense of having names which are longer and less familiar.