EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CKF5428QK4
EPA CompTox	DTXSID9041609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CKF5428QK4

EPA CompTox

DTXSID9041609


InChI Key	RGKLVVDHWRAWRO-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(=O)N(C(=O)N(C)C)c2ccc(Cl)c(Cl)c2
InChI	InChI=1S/C17H16Cl2N2O3/c1-20(2)17(23)21(12-6-9-14(18)15(19)10-12)16(22)11-4-7-13(24-3)8-5-11/h4-10H,1-3H3

InChI Key

RGKLVVDHWRAWRO-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=O)N(C(=O)N(C)C)c2ccc(Cl)c(Cl)c2

InChI

InChI=1S/C17H16Cl2N2O3/c1-20(2)17(23)21(12-6-9-14(18)15(19)10-12)16(22)11-4-7-13(24-3)8-5-11/h4-10H,1-3H3

Property Name	Value
Molecular Formula	C17H16Cl2N2O3
Molecular Weight	366.05
AlogP	4.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	49.85
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H16Cl2N2O3

Molecular Weight

366.05

AlogP

4.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

49.85

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2689-43-2
NORMAN SUSDAT
FDA SRS	CKF5428QK4

Resources

Reference

CAS NUMBER

2689-43-2

NORMAN SUSDAT

FDA SRS

CKF5428QK4

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

ANISURON

Structure

Physicochemical Descriptors

Cross References