EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJ2KK6NYJS
EPA CompTox	DTXSID1023075

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJ2KK6NYJS

EPA CompTox

DTXSID1023075


InChI Key	KSNNEUZOAFRTDS-UHFFFAOYSA-N
Smiles	CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1
InChI	InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)

InChI Key

KSNNEUZOAFRTDS-UHFFFAOYSA-N

Smiles

CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1

InChI

InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)

Property Name	Value
Molecular Formula	C21H24Cl1N3O3
Molecular Weight	401.15
AlogP	3.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	65.37
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H24Cl1N3O3

Molecular Weight

401.15

AlogP

3.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

65.37

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	18053-31-1
NORMAN SUSDAT
FDA SRS	TJ2KK6NYJS
PubChem	3407
ChemSpider	3290.0

Resources

Reference

CAS NUMBER

18053-31-1

NORMAN SUSDAT

FDA SRS

TJ2KK6NYJS

PubChem

3407

ChemSpider

3290.0

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

FOMINOBEN

Structure

Physicochemical Descriptors

Cross References