EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J53IGM38PB
EPA CompTox	DTXSID40168133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J53IGM38PB

EPA CompTox

DTXSID40168133


InChI Key	QWHSUXWDDKWTOG-UHFFFAOYSA-N
Smiles	COC1=CC=C(C2=CC=CC=C21)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5
InChI	InChI=1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3

InChI Key

QWHSUXWDDKWTOG-UHFFFAOYSA-N

Smiles

COC1=CC=C(C2=CC=CC=C21)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5

InChI

InChI=1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3

Property Name	Value
Molecular Formula	C26H26N2O3
Molecular Weight	414.19
AlogP	4.37
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	43.7
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H26N2O3

Molecular Weight

414.19

AlogP

4.37

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

43.7

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	166599-76-4
NORMAN SUSDAT
FDA SRS	J53IGM38PB
PubChem	10319620
ChemSpider	8495084.0

Resources

Reference

CAS NUMBER

166599-76-4

NORMAN SUSDAT

FDA SRS

J53IGM38PB

PubChem

10319620

ChemSpider

8495084.0

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

JWH-198

Structure

Physicochemical Descriptors

Cross References