EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8HQJ711KH8
EPA CompTox	DTXSID601027146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8HQJ711KH8

EPA CompTox

DTXSID601027146


InChI Key	ZSQANMZWGKYDER-JXMROGBWSA-N
Smiles	Clc1ccc(cc1)C(N2CCN(CC2)CC=Cc3ccccc3)c4ccccc4
InChI	InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+

InChI Key

ZSQANMZWGKYDER-JXMROGBWSA-N

Smiles

Clc1ccc(cc1)C(N2CCN(CC2)CC=Cc3ccccc3)c4ccccc4

InChI

InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+

Property Name	Value
Molecular Formula	C26H27Cl1N2
Molecular Weight	402.19
AlogP	5.76
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	6.48
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H27Cl1N2

Molecular Weight

402.19

AlogP

5.76

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

6.48

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	298-55-5
NORMAN SUSDAT
FDA SRS	8HQJ711KH8

Resources

Reference

CAS NUMBER

298-55-5

NORMAN SUSDAT

FDA SRS

8HQJ711KH8

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CLOCINIZINE

Structure

Physicochemical Descriptors

Cross References