EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	E64XL9U38K
EPA CompTox	DTXSID7047144

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

E64XL9U38K

EPA CompTox

DTXSID7047144


InChI Key	WJLVQTJZDCGNJN-UHFFFAOYSA-N
Smiles	Cl.Cl.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1
InChI	InChI=1S/C22H30Cl2N10.2ClH/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;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H

InChI Key

WJLVQTJZDCGNJN-UHFFFAOYSA-N

Smiles

Cl.Cl.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

InChI

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

Property Name	Value
Molecular Formula	C22H32Cl4N10
Molecular Weight	576.16
AlogP	5.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	167.58
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C22H32Cl4N10

Molecular Weight

576.16

AlogP

5.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

167.58

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	3697-42-5
NORMAN SUSDAT
FDA SRS	E64XL9U38K

Resources

Reference

CAS NUMBER

3697-42-5

NORMAN SUSDAT

FDA SRS

E64XL9U38K

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 DIHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References