EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8EZK2DSIT
EPA CompTox	DTXSID90176460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8EZK2DSIT

EPA CompTox

DTXSID90176460


InChI Key	GXGQMMZHTFRNBT-UHFFFAOYSA-N
Smiles	COc1ccc2Oc3ccccc3C=C(N4CCN(C)CC4)c2c1
InChI	InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3

InChI Key

GXGQMMZHTFRNBT-UHFFFAOYSA-N

Smiles

COc1ccc2Oc3ccccc3C=C(N4CCN(C)CC4)c2c1

InChI

InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3

Property Name	Value
Molecular Formula	C20H22N2O2
Molecular Weight	322.17
AlogP	3.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	24.94
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H22N2O2

Molecular Weight

322.17

AlogP

3.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

24.94

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	22013-23-6
NORMAN SUSDAT
FDA SRS	Z8EZK2DSIT

Resources

Reference

CAS NUMBER

22013-23-6

NORMAN SUSDAT

FDA SRS

Z8EZK2DSIT

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

METOXEPIN

Structure

Physicochemical Descriptors

Cross References