EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X6XT37HY9R
EPA CompTox	DTXSID10241447

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X6XT37HY9R

EPA CompTox

DTXSID10241447


InChI Key	KKLBEFSLWYDQFI-UHFFFAOYSA-N
Smiles	Clc1c(N)cc(nc1C(O)=O)c2ccc(Cl)c(OC)c2F
InChI	InChI=1S/C13H9Cl2FN2O3/c1-21-12-6(14)3-2-5(10(12)16)8-4-7(17)9(15)11(18-8)13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20)

InChI Key

KKLBEFSLWYDQFI-UHFFFAOYSA-N

Smiles

Clc1c(N)cc(nc1C(O)=O)c2ccc(Cl)c(OC)c2F

InChI

InChI=1S/C13H9Cl2FN2O3/c1-21-12-6(14)3-2-5(10(12)16)8-4-7(17)9(15)11(18-8)13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20)

Property Name	Value
Molecular Formula	C13H9Cl2FN2O3
Molecular Weight	330.0
AlogP	3.48
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	85.44
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H9Cl2FN2O3

Molecular Weight

330.0

AlogP

3.48

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

85.44

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	943832-60-8
NORMAN SUSDAT
FDA SRS	X6XT37HY9R
PubChem	25181547

Resources

Reference

CAS NUMBER

943832-60-8

NORMAN SUSDAT

FDA SRS

X6XT37HY9R

PubChem

25181547

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

HALAUXIFEN

Structure

Physicochemical Descriptors

Cross References