EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WB1TIJ1IO9
EPA CompTox	DTXSID70158108

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WB1TIJ1IO9

EPA CompTox

DTXSID70158108


InChI Key	ICKWPPYMDARCKJ-UHFFFAOYSA-N
Smiles	CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5
InChI	InChI=1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3

InChI Key

ICKWPPYMDARCKJ-UHFFFAOYSA-N

Smiles

CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5

InChI

InChI=1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26(29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1H3

Property Name	Value
Molecular Formula	C26H26N2O2
Molecular Weight	398.2
AlogP	4.67
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	34.47
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H26N2O2

Molecular Weight

398.2

AlogP

4.67

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

34.47

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	133438-58-1
NORMAN SUSDAT
FDA SRS	WB1TIJ1IO9
PubChem	10250276
ChemSpider	8425762.0

Resources

Reference

CAS NUMBER

133438-58-1

NORMAN SUSDAT

FDA SRS

WB1TIJ1IO9

PubChem

10250276

ChemSpider

8425762.0

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-193

Structure

Physicochemical Descriptors

Cross References