EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5GU5UTY6U5
EPA CompTox	DTXSID40232580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5GU5UTY6U5

EPA CompTox

DTXSID40232580


InChI Key	VSVIXEIZLUKQCE-UHFFFAOYSA-N
Smiles	Oc1ccc(NC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1c(c(O)ccc1NC(=O)c1cc(Cl)ccc1)C2=O
InChI	InChI=1S/C28H16Cl2N2O6/c29-15-6-4-13(5-7-15)27(37)31-17-8-10-19(33)23-21(17)25(35)24-20(34)11-9-18(22(24)26(23)36)32-28(38)14-2-1-3-16(30)12-14/h1-12,33-34H,(H,31,37)(H,32,38)

InChI Key

VSVIXEIZLUKQCE-UHFFFAOYSA-N

Smiles

Oc1ccc(NC(=O)c2ccc(Cl)cc2)c2c1C(=O)c1c(c(O)ccc1NC(=O)c1cc(Cl)ccc1)C2=O

InChI

InChI=1S/C28H16Cl2N2O6/c29-15-6-4-13(5-7-15)27(37)31-17-8-10-19(33)23-21(17)25(35)24-20(34)11-9-18(22(24)26(23)36)32-28(38)14-2-1-3-16(30)12-14/h1-12,33-34H,(H,31,37)(H,32,38)

Property Name	Value
Molecular Formula	C28H16Cl2N2O6
Molecular Weight	546.04
AlogP	6.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	136.29
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C28H16Cl2N2O6

Molecular Weight

546.04

AlogP

6.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

136.29

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	83721-55-5
NORMAN SUSDAT
FDA SRS	5GU5UTY6U5
PubChem	3019232
ChemSpider	2286526.0

Resources

Reference

CAS NUMBER

83721-55-5

NORMAN SUSDAT

FDA SRS

5GU5UTY6U5

PubChem

3019232

ChemSpider

2286526.0

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

3-CHLORO-N-(5-((4-CHLOROBENZOYL)AMINO)-9,10-DIHYDRO-4,8-DIHYDROXY-9,10-DIOXO-1-ANTHRYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References