EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	ZU312V0958
EPA CompTox	DTXSID10206339

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

ZU312V0958

EPA CompTox

DTXSID10206339


InChI Key	YFLOJFUMBVJTRZ-UHFFFAOYSA-N
Smiles	Cl.COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1
InChI	InChI=1S/C20H24ClN3O2.ClH/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1H

InChI Key

YFLOJFUMBVJTRZ-UHFFFAOYSA-N

Smiles

Cl.COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1

InChI

InChI=1S/C20H24ClN3O2.ClH/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1H

Property Name	Value
Molecular Formula	C20H25Cl2N3O2
Molecular Weight	409.13
AlogP	4.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	71.08
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H25Cl2N3O2

Molecular Weight

409.13

AlogP

4.32

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

71.08

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	57645-39-3
NORMAN SUSDAT
FDA SRS	ZU312V0958

Resources

Reference

CAS NUMBER

57645-39-3

NORMAN SUSDAT

FDA SRS

ZU312V0958

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

CLEBOPRIDE HYDROCHLORIDE

Structure

Physicochemical Descriptors

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