EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	54473012UK
EPA CompTox	DTXSID30969055

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

54473012UK

EPA CompTox

DTXSID30969055


InChI Key	RHEJCPIREFCJNF-UHFFFAOYSA-M
Smiles	[Cl-].ClC1=CC=C(C(Cl)=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=C[N+](=C3)CCC=4C=CC=CC4
InChI	InChI=1/C26H23Cl4N2O.ClH/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19;/h1-9,12-15,18,26H,10-11,16-17H2;1H/q+1;/p-1

InChI Key

RHEJCPIREFCJNF-UHFFFAOYSA-M

Smiles

[Cl-].ClC1=CC=C(C(Cl)=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=C[N+](=C3)CCC=4C=CC=CC4

InChI

InChI=1/C26H23Cl4N2O.ClH/c27-21-7-6-20(24(29)14-21)17-33-26(23-9-8-22(28)15-25(23)30)16-32-13-12-31(18-32)11-10-19-4-2-1-3-5-19;/h1-9,12-15,18,26H,10-11,16-17H2;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C26H23Cl4N2O
Molecular Weight	554.03
AlogP	4.59
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	18.04
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C26H23Cl4N2O

Molecular Weight

554.03

AlogP

4.59

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

18.04

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	54143-54-3
NORMAN SUSDAT
FDA SRS	54473012UK
PubChem	65336

Resources

Reference

CAS NUMBER

54143-54-3

NORMAN SUSDAT

FDA SRS

54473012UK

PubChem

65336

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

SEPAZONIUM CHLORIDE

Structure

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