EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6US4Q8M8J7
EPA CompTox	DTXSID70219061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6US4Q8M8J7

EPA CompTox

DTXSID70219061


InChI Key	DRZFITWJHHNHAD-UHFFFAOYSA-N
Smiles	OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl
InChI	InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)

InChI Key

DRZFITWJHHNHAD-UHFFFAOYSA-N

Smiles

OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl

InChI

InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)

Property Name	Value
Molecular Formula	C14H11Cl2N1O4
Molecular Weight	327.01
AlogP	3.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	89.79
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H11Cl2N1O4

Molecular Weight

327.01

AlogP

3.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

89.79

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	69002-86-4
NORMAN SUSDAT
FDA SRS	6US4Q8M8J7
PubChem	3052567
ChemSpider	2314363.0

Resources

Reference

CAS NUMBER

69002-86-4

NORMAN SUSDAT

FDA SRS

6US4Q8M8J7

PubChem

3052567

ChemSpider

2314363.0

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

4',5-DIHYDROXYDICLOFENAC

Structure

Physicochemical Descriptors

Cross References