EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:59199 - calcium acetate monohydrate

ChEBI IDCHEBI:59199
ChEBI Namecalcium acetate monohydrate
Stars
DefinitionThe monohydrate of calcium acetate.
Last Modified27 April 2010
SubmitterGareth Owen
DownloadsMolfile
Formula2C2H3O2.Ca.H2O
Net Charge0
Average Mass176.181
Monoisotopic Mass175.99976
SMILESCC(=O)[O-].CC(=O)[O-].O.[Ca+2]
InChIInChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
InChIKeyXQKKWWCELHKGKB-UHFFFAOYSA-L
Roles Classification
Chemical Role:
chelator  A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
ChEBI Ontology
Outgoing Relation(s)
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  Source
calcium diacetate monohydrateChEBI
calcium acetate hydrate (1:2:1)IUPAC
calcium acetateKEGG DRUG
Ca(OAc)2·H2OChEBI
Manual XrefsDatabases
DB00258DrugBank
D02257KEGG DRUG
Registry NumbersSources
Gmelin:44753Gmelin
CAS:5743-26-0ChemIDplus