EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8VQU4C05J
EPA CompTox	DTXSID4046280

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8VQU4C05J

EPA CompTox

DTXSID4046280


InChI Key	PLSMXIQMWYSHIV-UHFFFAOYSA-N
Smiles	Clc1ccc(OCC(=O)OCCNC23CC4CC(CC(C4)C2)C3)cc1
InChI	InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2

InChI Key

PLSMXIQMWYSHIV-UHFFFAOYSA-N

Smiles

Clc1ccc(OCC(=O)OCCNC23CC4CC(CC(C4)C2)C3)cc1

InChI

InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2

Property Name	Value
Molecular Formula	C20H26Cl1N1O3
Molecular Weight	363.16
AlogP	3.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	47.56
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H26Cl1N1O3

Molecular Weight

363.16

AlogP

3.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

47.56

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	82168-26-1
NORMAN SUSDAT
FDA SRS	B8VQU4C05J

Resources

Reference

CAS NUMBER

82168-26-1

NORMAN SUSDAT

FDA SRS

B8VQU4C05J

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

ADAFENOXATE

Structure

Physicochemical Descriptors

Cross References