EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8TT2Y1F36J
EPA CompTox	DTXSID50161059

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8TT2Y1F36J

EPA CompTox

DTXSID50161059


InChI Key	BCPWNYREAURMOP-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c12
InChI	InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)

InChI Key

BCPWNYREAURMOP-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(cc3)-c3ccccc3-c3nn[nH]n3)c12

InChI

InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)

Property Name	Value
Molecular Formula	C26H24N6O3
Molecular Weight	468.19
AlogP	4.51
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	107.81
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H24N6O3

Molecular Weight

468.19

AlogP

4.51

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

107.81

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	139481-58-6
NORMAN SUSDAT
FDA SRS	8TT2Y1F36J
PubChem	9869241
ChemSpider	8044932.0

Resources

Reference

CAS NUMBER

139481-58-6

NORMAN SUSDAT

FDA SRS

8TT2Y1F36J

PubChem

9869241

ChemSpider

8044932.0

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

ETHYL CANDESARTAN

Structure

Physicochemical Descriptors

Cross References