EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	357591W853
EPA CompTox	DTXSID60170293

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

357591W853

EPA CompTox

DTXSID60170293


InChI Key	IFMIBXMJNXNGHQ-UHFFFAOYSA-N
Smiles	OC(=O)c1cccnc1Nc2cccc(Cl)c2Cl
InChI	InChI=1S/C12H8Cl2N2O2/c13-8-4-1-5-9(10(8)14)16-11-7(12(17)18)3-2-6-15-11/h1-6H,(H,15,16)(H,17,18)

InChI Key

IFMIBXMJNXNGHQ-UHFFFAOYSA-N

Smiles

OC(=O)c1cccnc1Nc2cccc(Cl)c2Cl

InChI

InChI=1S/C12H8Cl2N2O2/c13-8-4-1-5-9(10(8)14)16-11-7(12(17)18)3-2-6-15-11/h1-6H,(H,15,16)(H,17,18)

Property Name	Value
Molecular Formula	C12H8Cl2N2O2
Molecular Weight	282.0
AlogP	3.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	62.22
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H8Cl2N2O2

Molecular Weight

282.0

AlogP

3.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

62.22

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	17737-68-7
NORMAN SUSDAT
FDA SRS	357591W853

Resources

Reference

CAS NUMBER

17737-68-7

NORMAN SUSDAT

FDA SRS

357591W853

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

DICLONIXIN

Structure

Physicochemical Descriptors

Cross References