EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G1X2X9N95N
EPA CompTox	DTXSID50905096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G1X2X9N95N

EPA CompTox

DTXSID50905096


InChI Key	PHTMLLGDZBZXMW-WOJBJXKFSA-N
Smiles	CCN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1
InChI	InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20-/m1/s1

InChI Key

PHTMLLGDZBZXMW-WOJBJXKFSA-N

Smiles

CCN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1

InChI

InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20-/m1/s1

Property Name	Value
Molecular Formula	C22H27N1O1
Molecular Weight	321.21
AlogP	4.81
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	12.47
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H27N1O1

Molecular Weight

321.21

AlogP

4.81

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

12.47

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	524-83-4
NORMAN SUSDAT
FDA SRS	G1X2X9N95N
PubChem	71637
ChemSpider	64701.0

Resources

Reference

CAS NUMBER

524-83-4

NORMAN SUSDAT

FDA SRS

G1X2X9N95N

PubChem

71637

ChemSpider

64701.0

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

ETHYBENZTROPINE

Structure

Physicochemical Descriptors

Cross References