EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40234706

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40234706


InChI Key	UUGQSBNOQIHGAU-UHFFFAOYSA-N
Smiles	Clc1c(Cl)c2c3c(c1)c(=O)n1c4ccccc4nc1c3c(Cl)c(Cl)c2Cl
InChI	InChI=1S/C18H5Cl5N2O/c19-7-5-6-10-11(13(7)20)14(21)16(23)15(22)12(10)17-24-8-3-1-2-4-9(8)25(17)18(6)26/h1-5H

InChI Key

UUGQSBNOQIHGAU-UHFFFAOYSA-N

Smiles

Clc1c(Cl)c2c3c(c1)c(=O)n1c4ccccc4nc1c3c(Cl)c(Cl)c2Cl

InChI

InChI=1S/C18H5Cl5N2O/c19-7-5-6-10-11(13(7)20)14(21)16(23)15(22)12(10)17-24-8-3-1-2-4-9(8)25(17)18(6)26/h1-5H

Property Name	Value
Molecular Formula	C18H5Cl5N2O1
Molecular Weight	439.88
AlogP	6.86
Hydrogen Bond Acceptor	3.0
Polar Surface Area	34.37
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H5Cl5N2O1

Molecular Weight

439.88

AlogP

6.86

Hydrogen Bond Acceptor

3.0

Polar Surface Area

34.37

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	85508-05-0
NORMAN SUSDAT
PubChem	56842328
ChemSpider	21165006.0

Resources

Reference

CAS NUMBER

85508-05-0

NORMAN SUSDAT

PubChem

56842328

ChemSpider

21165006.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PENTACHLORO-7H-BENZIMIDAZO(2,1-A)BENZ(DE)ISOQUINOLIN-7-ONE

Structure

Physicochemical Descriptors

Cross References