EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GU9Z3NRN9V
EPA CompTox	DTXSID90891484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GU9Z3NRN9V

EPA CompTox

DTXSID90891484


InChI Key	IVDOUUOLLFEMJQ-UHFFFAOYSA-N
Smiles	C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]
InChI	InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)

InChI Key

IVDOUUOLLFEMJQ-UHFFFAOYSA-N

Smiles

C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-]

InChI

InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)

Property Name	Value
Molecular Formula	C21H25Cl1N2O4
Molecular Weight	404.15
AlogP	3.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	72.83
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H25Cl1N2O4

Molecular Weight

404.15

AlogP

3.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

72.83

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	1076199-80-8
NORMAN SUSDAT
FDA SRS	GU9Z3NRN9V
PubChem	45038602
ChemSpider	21896624.0

Resources

Reference

CAS NUMBER

1076199-80-8

NORMAN SUSDAT

FDA SRS

GU9Z3NRN9V

PubChem

45038602

ChemSpider

21896624.0

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

CETIRIZINE N-OXIDE

Structure

Physicochemical Descriptors

Cross References