EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AQK69VY3D8
EPA CompTox	DTXSID10185993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AQK69VY3D8

EPA CompTox

DTXSID10185993


InChI Key	KOSPEFRTMNCAFZ-UHFFFAOYSA-N
Smiles	Clc1c2C(=O)c3c(c(NC(=O)c4ccccc4)ccc3)C(=O)c2c(Cl)cc1
InChI	InChI=1S/C21H11Cl2NO3/c22-13-9-10-14(23)18-17(13)19(25)12-7-4-8-15(16(12)20(18)26)24-21(27)11-5-2-1-3-6-11/h1-10H,(H,24,27)

InChI Key

KOSPEFRTMNCAFZ-UHFFFAOYSA-N

Smiles

Clc1c2C(=O)c3c(c(NC(=O)c4ccccc4)ccc3)C(=O)c2c(Cl)cc1

InChI

InChI=1S/C21H11Cl2NO3/c22-13-9-10-14(23)18-17(13)19(25)12-7-4-8-15(16(12)20(18)26)24-21(27)11-5-2-1-3-6-11/h1-10H,(H,24,27)

Property Name	Value
Molecular Formula	C21H11Cl2N1O3
Molecular Weight	395.01
AlogP	5.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	66.73
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H11Cl2N1O3

Molecular Weight

395.01

AlogP

5.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

66.73

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	3223-95-8
NORMAN SUSDAT
FDA SRS	AQK69VY3D8
PubChem	76697
ChemSpider	69157.0

Resources

Reference

CAS NUMBER

3223-95-8

NORMAN SUSDAT

FDA SRS

AQK69VY3D8

PubChem

76697

ChemSpider

69157.0

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

N-(5,8-DICHLORO-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References