EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	64O047KTOA
EPA CompTox	DTXSID2044268

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

64O047KTOA

EPA CompTox

DTXSID2044268


InChI Key	PGLIUCLTXOYQMV-UHFFFAOYSA-N
Smiles	Cl.Cl.OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
InChI	InChI=1/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H

InChI Key

PGLIUCLTXOYQMV-UHFFFAOYSA-N

Smiles

Cl.Cl.OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

InChI

InChI=1/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H

Property Name	Value
Molecular Formula	C21H27Cl3N2O3
Molecular Weight	460.11
AlogP	3.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	53.01
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H27Cl3N2O3

Molecular Weight

460.11

AlogP

3.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

53.01

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	83881-52-1
NORMAN SUSDAT
FDA SRS	64O047KTOA

Resources

Reference

CAS NUMBER

83881-52-1

NORMAN SUSDAT

FDA SRS

64O047KTOA

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

CETIRIZINE DIHYDROCHLORIDE

Structure

Physicochemical Descriptors

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