EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q4N3YI429F
EPA CompTox	DTXSID5043978

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q4N3YI429F

EPA CompTox

DTXSID5043978


InChI Key	PIZCXVUFSNPNON-UHFFFAOYSA-N
Smiles	CCc1c(C(=O)O)c(=O)cnn1c1ccc(Cl)cc1
InChI	InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)

InChI Key

PIZCXVUFSNPNON-UHFFFAOYSA-N

Smiles

CCc1c(C(=O)O)c(=O)cnn1c1ccc(Cl)cc1

InChI

InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C13H11Cl1N2O3
Molecular Weight	278.05
AlogP	2.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	72.19
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H11Cl1N2O3

Molecular Weight

278.05

AlogP

2.15

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

72.19

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	129025-54-3
NORMAN SUSDAT
FDA SRS	Q4N3YI429F
PubChem	123627
ChemSpider	110214.0

Resources

Reference

CAS NUMBER

129025-54-3

NORMAN SUSDAT

FDA SRS

Q4N3YI429F

PubChem

123627

ChemSpider

110214.0

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

CLOFENCET

Structure

Physicochemical Descriptors

Cross References