EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1X0MUE4C19
EPA CompTox	DTXSID90195575

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1X0MUE4C19

EPA CompTox

DTXSID90195575


InChI Key	JONFYSWOLCTYFK-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1Nc1cccc(Cl)c1Cl
InChI	InChI=1S/C13H9Cl2NO2/c14-9-5-3-7-11(12(9)15)16-10-6-2-1-4-8(10)13(17)18/h1-7,16H,(H,17,18)

InChI Key

JONFYSWOLCTYFK-UHFFFAOYSA-N

Smiles

OC(=O)c1ccccc1Nc1cccc(Cl)c1Cl

InChI

InChI=1S/C13H9Cl2NO2/c14-9-5-3-7-11(12(9)15)16-10-6-2-1-4-8(10)13(17)18/h1-7,16H,(H,17,18)

Property Name	Value
Molecular Formula	C13H9Cl2N1O2
Molecular Weight	281.0
AlogP	4.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	49.33
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H9Cl2N1O2

Molecular Weight

281.0

AlogP

4.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

49.33

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4295-55-0
NORMAN SUSDAT
FDA SRS	1X0MUE4C19
PubChem	71194
ChemSpider	64330.0

Resources

Reference

CAS NUMBER

4295-55-0

NORMAN SUSDAT

FDA SRS

1X0MUE4C19

PubChem

71194

ChemSpider

64330.0

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

CLOFENAMIC ACID

Structure

Physicochemical Descriptors

Cross References