EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y4X961F8Z1
EPA CompTox	DTXSID1046217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y4X961F8Z1

EPA CompTox

DTXSID1046217


InChI Key	QDGIAPPCJRFVEK-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)OC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChI	InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3

InChI Key

QDGIAPPCJRFVEK-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)OC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1

InChI

InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3

Property Name	Value
Molecular Formula	C20H21Cl2N1O4
Molecular Weight	409.08
AlogP	4.41
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	48.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H21Cl2N1O4

Molecular Weight

409.08

AlogP

4.41

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

48.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	22204-91-7
NORMAN SUSDAT
FDA SRS	Y4X961F8Z1
PubChem	31060
ChemSpider	28817.0

Resources

Reference

CAS NUMBER

22204-91-7

NORMAN SUSDAT

FDA SRS

Y4X961F8Z1

PubChem

31060

ChemSpider

28817.0

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

LIFIBRATE

Structure

Physicochemical Descriptors

Cross References