EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6JY8W7L5G4
EPA CompTox	DTXSID70178604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6JY8W7L5G4

EPA CompTox

DTXSID70178604


InChI Key	SWDPECKACXBPCX-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI	InChI=1S/C26H25Cl3N2O/c1-30-14-16-31(17-15-30)25(32)18-26(19-2-8-22(27)9-3-19,20-4-10-23(28)11-5-20)21-6-12-24(29)13-7-21/h2-13H,14-18H2,1H3

InChI Key

SWDPECKACXBPCX-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)C(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1

InChI

InChI=1S/C26H25Cl3N2O/c1-30-14-16-31(17-15-30)25(32)18-26(19-2-8-22(27)9-3-19,20-4-10-23(28)11-5-20)21-6-12-24(29)13-7-21/h2-13H,14-18H2,1H3

Property Name	Value
Molecular Formula	C26H25Cl3N2O1
Molecular Weight	486.1
AlogP	6.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	23.55
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H25Cl3N2O1

Molecular Weight

486.1

AlogP

6.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

23.55

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	2390-22-9
NORMAN SUSDAT
FDA SRS	6JY8W7L5G4
PubChem	74764
ChemSpider	67336.0

Resources

Reference

CAS NUMBER

2390-22-9

NORMAN SUSDAT

FDA SRS

6JY8W7L5G4

PubChem

74764

ChemSpider

67336.0

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

HETOLIN

Structure

Physicochemical Descriptors

Cross References