EcoDrugPlus


Synonyms	Chlorhexidine acetate Chlorhexidine diacetate Chlorhexidini diacetas NSC-526936
Status
Molecule Category	Salt-form
UNII	5908ZUF22Y
EPA CompTox	DTXSID7032345

Synonyms

Chlorhexidine acetate

Chlorhexidine diacetate

Chlorhexidini diacetas

NSC-526936

Status

Molecule Category

Salt-form

UNII

5908ZUF22Y

EPA CompTox

DTXSID7032345


InChI Key	WDRFFJWBUDTUCA-UHFFFAOYSA-N
Smiles	CC(=O)O.CC(=O)O.NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1
InChI	InChI=1S/C22H30Cl2N10.2C2H4O2/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;21-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);21H3,(H,3,4)

InChI Key

WDRFFJWBUDTUCA-UHFFFAOYSA-N

Smiles

CC(=O)O.CC(=O)O.NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1

InChI

InChI=1S/C22H30Cl2N10.2C2H4O2/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*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)

Property Name	Value
Molecular Formula	C26H38Cl2N10O4
Molecular Weight	625.56
AlogP	4.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	167.58
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C26H38Cl2N10O4

Molecular Weight

625.56

AlogP

4.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

167.58

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

34.0

Resources	Reference
ChEBI	81711
ChEMBL	CHEMBL486819
FDA SRS	5908ZUF22Y
KEGG	C18372
SureChEMBL	SCHEMBL12043

Resources

Reference

ChEBI

ChEMBL

FDA SRS

KEGG

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

CHLORHEXIDINE DIACETATE

Structure

Physicochemical Descriptors

Cross References