EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	61AYL7492M
EPA CompTox	DTXSID50205705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

61AYL7492M

EPA CompTox

DTXSID50205705


InChI Key	XBYVCKARLGAKEX-UHFFFAOYSA-N
Smiles	COc1c(cc(Cl)c(N)c1)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1
InChI	InChI=1S/C20H22ClN3O4/c1-26-18-10-16(22)15(21)9-14(18)20(25)24-6-4-23(5-7-24)11-13-2-3-17-19(8-13)28-12-27-17/h2-3,8-10H,4-7,11-12,22H2,1H3

InChI Key

XBYVCKARLGAKEX-UHFFFAOYSA-N

Smiles

COc1c(cc(Cl)c(N)c1)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1

InChI

InChI=1S/C20H22ClN3O4/c1-26-18-10-16(22)15(21)9-14(18)20(25)24-6-4-23(5-7-24)11-13-2-3-17-19(8-13)28-12-27-17/h2-3,8-10H,4-7,11-12,22H2,1H3

Property Name	Value
Molecular Formula	C20H22Cl1N3O4
Molecular Weight	403.13
AlogP	2.62
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	77.26
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H22Cl1N3O4

Molecular Weight

403.13

AlogP

2.62

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

77.26

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	57083-89-3
NORMAN SUSDAT
FDA SRS	61AYL7492M
PubChem	68768
ChemSpider	62012.0

Resources

Reference

CAS NUMBER

57083-89-3

NORMAN SUSDAT

FDA SRS

61AYL7492M

PubChem

68768

ChemSpider

62012.0

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

PERALOPRIDE

Structure

Physicochemical Descriptors

Cross References