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CHEBI:32140 - sodium caffeine benzoate

Default Structure
ChEBI IDCHEBI:32140
ChEBI Namesodium caffeine benzoate
Stars
DefinitionA mixture of caffeine and sodium benzoate. It is used for the treatment of acute respiratory depression associated with overdosage of CNS depressant drugs and also used in combination with ergotamine to prevent vascular headaches.
Last Modified20 February 2019
DownloadsMolfile
FormulaC7H5O2.C8H10N4O2.Na
Net Charge0
Average Mass338.299
Monoisotopic Mass338.09910
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1
InChIKeyJWBPVFVNISJVEM-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
sodium caffeine benzoate (CHEBI:32140) has part caffeine (CHEBI:27732)
sodium caffeine benzoate (CHEBI:32140) has part sodium benzoate (CHEBI:113455)
sodium caffeine benzoate (CHEBI:32140) is a mixture (CHEBI:60004)
IUPAC Name 
sodium 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione benzoate
Synonyms  Source
caffeine and sodium benzoateKEGG DRUG
caffeine benzoic acid sodium saltChEBI
caffeine sodium benzoateChemIDplus
sodium benzoate—1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dioneIUPAC
sodium benzoate and caffeineChemIDplus
sodium caffeine benzoateKEGG COMPOUND
Brand Name  Source
AnnacaKEGG DRUG
Manual XrefsDatabases
C13403KEGG COMPOUND
D02409KEGG DRUG
Registry NumbersSources
CAS:8000-95-1ChemIDplus
CAS:8000-95-1KEGG COMPOUND
Citations