EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GD76OCH73X
EPA CompTox	DTXSID80154474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GD76OCH73X

EPA CompTox

DTXSID80154474


InChI Key	ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Smiles	CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1
InChI	InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)

InChI Key

ZEUXAIYYDDCIRX-UHFFFAOYSA-N

Smiles

CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1

InChI

InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)

Property Name	Value
Molecular Formula	C22H21Cl1N6O2
Molecular Weight	436.14
AlogP	4.47
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	109.58
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H21Cl1N6O2

Molecular Weight

436.14

AlogP

4.47

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

109.58

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	124750-92-1
NORMAN SUSDAT
FDA SRS	GD76OCH73X
PubChem	108185
ChemSpider	97264.0

Resources

Reference

CAS NUMBER

124750-92-1

NORMAN SUSDAT

FDA SRS

GD76OCH73X

PubChem

108185

ChemSpider

97264.0

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

LOSARTAN CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References