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CHEBI:31318 - Bufferin

Default Structure
ChEBI IDCHEBI:31318
ChEBI NameBufferin
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaAl.C2H4NO2.C9H8O4.CO3.2HO.Mg
Net Charge0
Average Mass399.527
Monoisotopic Mass399.02327
SMILESCC(=O)Oc1ccccc1C(=O)O.NCC(=O)[O-].O=C([O-])[O-].[Al+3].[Mg+2].[OH-].[OH-]
InChIInChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-5
InChIKeyBRJPWEPTDCKYHE-UHFFFAOYSA-I
ChEBI Ontology
Outgoing Relation(s)
Bufferin (CHEBI:31318) is a organic molecular entity (CHEBI:50860)
Synonyms  Source
Aspirin softamKEGG COMPOUND
BufferinKEGG COMPOUND
Manual XrefsDatabases
C13400KEGG COMPOUND
Registry NumbersSources
CAS:53664-49-6KEGG COMPOUND