EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KAI6MVO39Z
EPA CompTox	DTXSID0023034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KAI6MVO39Z

EPA CompTox

DTXSID0023034


InChI Key	IZBNNCFOBMGTQX-UHFFFAOYSA-N
Smiles	Cl.O=C1N(N=C(N1CC)CC)CCCN2CCN(C=3C=CC=C(Cl)C3)CC2
InChI	InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

InChI Key

IZBNNCFOBMGTQX-UHFFFAOYSA-N

Smiles

Cl.O=C1N(N=C(N1CC)CC)CCCN2CCN(C=3C=CC=C(Cl)C3)CC2

InChI

InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

Property Name	Value
Molecular Formula	C19H28ClN5O
Molecular Weight	377.2
AlogP	2.49
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	46.3
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H28ClN5O

Molecular Weight

377.2

AlogP

2.49

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

46.3

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	52942-31-1
NORMAN SUSDAT
FDA SRS	KAI6MVO39Z
PubChem	40589
ChemSpider	37083.0

Resources

Reference

CAS NUMBER

52942-31-1

NORMAN SUSDAT

FDA SRS

KAI6MVO39Z

PubChem

40589

ChemSpider

37083.0

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

ETOPERIDONE

Structure

Physicochemical Descriptors

Cross References