EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CY7817W711
EPA CompTox	DTXSID90147675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CY7817W711

EPA CompTox

DTXSID90147675


InChI Key	YALZBLAHGKGDMB-UHFFFAOYSA-N
Smiles	COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O
InChI	InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)

InChI Key

YALZBLAHGKGDMB-UHFFFAOYSA-N

Smiles

COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O

InChI

InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)

Property Name	Value
Molecular Formula	C15H13Cl2N1O4
Molecular Weight	341.02
AlogP	4.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	78.79
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H13Cl2N1O4

Molecular Weight

341.02

AlogP

4.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

78.79

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	106610-60-0
NORMAN SUSDAT
FDA SRS	CY7817W711
PubChem	129615
ChemSpider	114764.0

Resources

Reference

CAS NUMBER

106610-60-0

NORMAN SUSDAT

FDA SRS

CY7817W711

PubChem

129615

ChemSpider

114764.0

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

3'-HYDROXY-4'-METHOXYDICLOFENAC

Structure

Physicochemical Descriptors

Cross References