EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5YH9CQF0FP
EPA CompTox	DTXSID20862081

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5YH9CQF0FP

EPA CompTox

DTXSID20862081


InChI Key	IKFQEQVEOQNTRJ-UHFFFAOYSA-N
Smiles	CCN(CC)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
InChI	InChI=1S/C20H26ClNO/c1-4-22(5-2)15-16-23-20(3,17-9-7-6-8-10-17)18-11-13-19(21)14-12-18/h6-14H,4-5,15-16H2,1-3H3

InChI Key

IKFQEQVEOQNTRJ-UHFFFAOYSA-N

Smiles

CCN(CC)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1

InChI

InChI=1S/C20H26ClNO/c1-4-22(5-2)15-16-23-20(3,17-9-7-6-8-10-17)18-11-13-19(21)14-12-18/h6-14H,4-5,15-16H2,1-3H3

Property Name	Value
Molecular Formula	C20H26Cl1N1O1
Molecular Weight	331.17
AlogP	4.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	12.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H26Cl1N1O1

Molecular Weight

331.17

AlogP

4.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

12.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	511-46-6
NORMAN SUSDAT
FDA SRS	5YH9CQF0FP
PubChem	71812
ChemSpider	64836.0

Resources

Reference

CAS NUMBER

511-46-6

NORMAN SUSDAT

FDA SRS

5YH9CQF0FP

PubChem

71812

ChemSpider

64836.0

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

CLOFENETAMINE

Structure

Physicochemical Descriptors

Cross References