CHEBI:59199 - calcium acetate monohydrate

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ChEBI Name calcium acetate monohydrate
ChEBI ID CHEBI:59199
Definition The monohydrate of calcium acetate.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C4H8CaO5
Net Charge 0
Average Mass 176.18100
Monoisotopic Mass 175.99976
InChI InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
InChIKey XQKKWWCELHKGKB-UHFFFAOYSA-L
SMILES O.[Ca++].CC([O-])=O.CC([O-])=O
Roles Classification
Chemical Role(s): chelator
A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
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ChEBI Ontology
Outgoing calcium acetate monohydrate (CHEBI:59199) has part calcium acetate (CHEBI:3310)
calcium acetate monohydrate (CHEBI:59199) has role chelator (CHEBI:38161)
calcium acetate monohydrate (CHEBI:59199) is a hydrate (CHEBI:35505)
IUPAC Name
calcium acetate—water (1/1)
Synonyms Sources
Ca(OAc)2·H2O ChEBI
calcium acetate KEGG DRUG
calcium acetate hydrate (1:2:1) IUPAC
calcium diacetate monohydrate ChEBI
Manual Xrefs Databases
D02257 KEGG DRUG
DB00258 DrugBank
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Registry Numbers Types Sources
44753 Gmelin Registry Number Gmelin
5743-26-0 CAS Registry Number ChemIDplus
Last Modified
27 April 2010