EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K9RIF0COUB
EPA CompTox	DTXSID00204147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K9RIF0COUB

EPA CompTox

DTXSID00204147


InChI Key	MSJLJWCAEPENBL-UHFFFAOYSA-N
Smiles	CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
InChI	InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3

InChI Key

MSJLJWCAEPENBL-UHFFFAOYSA-N

Smiles

CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl

InChI

InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3

Property Name	Value
Molecular Formula	C20H28Cl4N2O4
Molecular Weight	500.08
AlogP	4.02
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	59.08
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H28Cl4N2O4

Molecular Weight

500.08

AlogP

4.02

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

59.08

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	5560-78-1
NORMAN SUSDAT
FDA SRS	K9RIF0COUB
PubChem	21723
ChemSpider	20418.0

Resources

Reference

CAS NUMBER

5560-78-1

NORMAN SUSDAT

FDA SRS

K9RIF0COUB

PubChem

21723

ChemSpider

20418.0

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

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Structure

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