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CHEBI:28312 - chlorhexidine gluconate

ChEBI IDCHEBI:28312
ChEBI Namechlorhexidine gluconate
Stars
Secondary ChEBI IDsCHEBI:3615, CHEBI:23112
Last Modified3 August 2014
DownloadsMolfile
FormulaC22H30Cl2N10.2C6H12O7
Net Charge0
Average Mass897.768
Monoisotopic Mass896.31980
SMILESN=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChIKeyYZIYKJHYYHPJIB-UUPCJSQJSA-N
Roles Classification
Biological Role:
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
ChEBI Ontology
Outgoing Relation(s)
chlorhexidine gluconate (CHEBI:28312) has functional parent chlorhexidine (CHEBI:3614)
chlorhexidine gluconate (CHEBI:28312) has role antibacterial agent (CHEBI:33282)
chlorhexidine gluconate (CHEBI:28312) is a D-gluconate adduct (CHEBI:20984)
chlorhexidine gluconate (CHEBI:28312) is a organochlorine compound (CHEBI:36683)
IUPAC Name 
N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]—D-gluconic acid (1/2)
Synonyms  Source
chlorhexidine gluconateKEGG DRUG
chlorhexidine digluconateKEGG DRUG
chlorhexidine D-digluconateChemIDplus
chlorhexidine di-D-gluconateChemIDplus
HibiclensKEGG DRUG
PeridexKEGG DRUG
Manual XrefsDatabases
D00858KEGG DRUG
Registry NumbersSources
Beilstein:4348068Beilstein
CAS:18472-51-0KEGG DRUG