EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	621G617227
EPA CompTox	DTXSID80182853

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

621G617227

EPA CompTox

DTXSID80182853


InChI Key	DCCSDBARQIPTGU-UHFFFAOYSA-N
Smiles	CC(C)C(=O)Oc1ccc(cc1[C@H](CCN(C(C)C)C(C)C)c2ccccc2)CO
InChI	InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1

InChI Key

DCCSDBARQIPTGU-UHFFFAOYSA-N

Smiles

CC(C)C(=O)Oc1ccc(cc1[C@H](CCN(C(C)C)C(C)C)c2ccccc2)CO

InChI

InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1

Property Name	Value
Molecular Formula	C26H37N1O3
Molecular Weight	411.28
AlogP	5.38
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	49.77
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H37N1O3

Molecular Weight

411.28

AlogP

5.38

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

49.77

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	286930-02-7
NORMAN SUSDAT
FDA SRS	621G617227
PubChem	23161409
ChemSpider	8025521.0

Resources

Reference

CAS NUMBER

286930-02-7

NORMAN SUSDAT

FDA SRS

621G617227

PubChem

23161409

ChemSpider

8025521.0

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

FESOTERODINE

Structure

Physicochemical Descriptors

Cross References