ContaminantDB: D-Gluconic acid, compd. with N,N''-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:27:14 UTC

Update Date

2026-04-05 15:43:12 UTC

Accession Number

CHEM010728

Identification

Common Name

D-Gluconic acid, compd. with N,N''-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate	ChEBI
Chlorhexidine D-digluconate	ChEBI
Chlorhexidine di-D-gluconate	ChEBI
Chlorhexidine digluconate	ChEBI
Hibiclens	ChEBI
Peridex	ChEBI
Hibitane gluconate	Kegg
Periogard	Kegg
1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconic acid	Generator
Chlorhexidine D-digluconic acid	Generator
Chlorhexidine di-D-gluconic acid	Generator
Chlorhexidine digluconic acid	Generator
Hibitane gluconic acid	Generator
Chlorhexidine gluconic acid	Generator
2-[6-[[amino-[[amino-(4-chloroanilino)Methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate	Generator
Hexidine	MeSH
1,1'-HBCB	MeSH
Chlorhexamed	MeSH
Gibitan	MeSH
Hibiscrub	MeSH
Hibisol	MeSH
Hibitane	MeSH
Corsodyl ici	MeSH
perio Chip	MeSH
Avagard	MeSH
Curasept ads 220	MeSH
Dyna-hex	MeSH
Eludril	MeSH
Hibident	MeSH
Chlorhexidine bigluconate	MeSH
Chlorhexidine gluconate	MeSH
Chlorhexidine di gluconic acid	Generator

Chemical Formula

C₃₄H₅₄Cl₂N₁₀O₁₄

Average Molecular Mass

897.760 g/mol

Monoisotopic Mass

896.320 g/mol

CAS Registry Number

18472-51-0

IUPAC Name

bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid); N-(4-chlorophenyl)-1-{N-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide

Traditional Name

N-(4-chlorophenyl)-1-{N-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide digluconate

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=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

InChI Key

YZIYKJHYYHPJIB-UUPCJSQJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Gluconic_acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Halobenzene
Chlorobenzene
Biguanide
Beta-hydroxy acid
Benzenoid
Monosaccharide
Aryl halide
Aryl chloride
Hydroxy acid
Alpha-hydroxy acid
Fatty acid
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Imine
Organohalogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

D-gluconate adduct (CHEBI:28312 )
organochlorine compound (CHEBI:28312 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	2.71	ALOGPS
logP	4.51	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	10.52	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	167.58 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	181.71 m³·mol⁻¹	ChemAxon
Polarizability	54.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-cbe16ccfde6b37b060e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-cbe16ccfde6b37b060e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000090-cbe16ccfde6b37b060e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000090-a00cb117fdc18f1a0f58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000000090-a00cb117fdc18f1a0f58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000000090-a00cb117fdc18f1a0f58	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chlorhexidine

Chemspider ID

Not Available

ChEBI ID

28312

PubChem Compound ID

29089

Kegg Compound ID

C08038

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

D-Gluconic acid, compd. with N,N''-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1) (CHEM010728)

Structure for CHEM010728: D-Gluconic acid, compd. with N,N''-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1)