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CHEBI:756890 - caldaret monohydrate

Default Structure
ChEBI IDCHEBI:756890
ChEBI Namecaldaret monohydrate
Stars
Last Modified30 June 2026
Submitterchembl-etl
DownloadsMolfile
FormulaH2O.C11H16N2O3S
Net Charge0
Average Mass274.342
Monoisotopic Mass274.09873
SMILESCc1ccc(N2CCNCC2)c(S(=O)(=O)O)c1.O
InChIInChI=1S/C11H16N2O3S.H2O/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2-3,8,12H,4-7H2,1H3,(H,14,15,16);1H2
InChIKeyZRQKZWAOIRVBFD-UHFFFAOYSA-N
Roles Classification
Application:
cardiovascular drug  A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume.
ChEBI Ontology
Outgoing Relation(s)
caldaret monohydrate (CHEBI:756890) has role cardiovascular drug (CHEBI:35554)
caldaret monohydrate (CHEBI:756890) is a piperazines (CHEBI:26144)
Synonyms  Source
Caldaret monohydrateChEMBL
Mcc-135ChEMBL