EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3070387

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3070387


InChI Key	LJVGMDOGKIECGY-UHFFFAOYSA-N
Smiles	Clc1c2C(=O)N(CCCCCCN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)c2c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C22H12Cl8N2O4/c23-11-7-8(12(24)16(28)15(11)27)20(34)31(19(7)33)5-3-1-2-4-6-32-21(35)9-10(22(32)36)14(26)18(30)17(29)13(9)25/h1-6H2

InChI Key

LJVGMDOGKIECGY-UHFFFAOYSA-N

Smiles

Clc1c2C(=O)N(CCCCCCN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)c2c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C22H12Cl8N2O4/c23-11-7-8(12(24)16(28)15(11)27)20(34)31(19(7)33)5-3-1-2-4-6-32-21(35)9-10(22(32)36)14(26)18(30)17(29)13(9)25/h1-6H2

Property Name	Value
Molecular Formula	C22H12Cl8N2O4
Molecular Weight	647.83
AlogP	8.37
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	74.76
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C22H12Cl8N2O4

Molecular Weight

647.83

AlogP

8.37

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

74.76

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	66046-85-3
NORMAN SUSDAT
PubChem	163101
ChemSpider	143166.0

Resources

Reference

CAS NUMBER

66046-85-3

NORMAN SUSDAT

PubChem

163101

ChemSpider

143166.0

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...

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Last update: Monday, 3 November 2025

1H-ISOINDOLE-1,3(2H)-DIONE, 2,2'-(1,6-HEXANEDIYL)BIS[4,5,6,7-TETRACHLORO-

Structure

Physicochemical Descriptors

Cross References