EcoDrugPlus


Trade Names	CAPITROL
Synonyms	Capitrol Chloroxine NSC-3904
Status
Molecule Category	Free-form
UNII	2I8BD50I8B
EPA CompTox	DTXSID5022801


InChI Key	WDFKMLRRRCGAKS-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(Cl)c2cccnc12
InChI	InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

Property Name	Value
Molecular Formula	C9H5Cl2NO
Molecular Weight	214.05
AlogP	3.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	33.12
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	13.0

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	PubMed DailyMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	43.47-62.22

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bacteria	-	-	-	-	23-99
Cricetulus griseus	-	-	-	-	43.47-62.22

Resources	Reference
ChEBI	59477
ChEMBL	CHEMBL1200596
DrugBank	DB01243
DrugCentral	611
FDA SRS	2I8BD50I8B
Human Metabolome Database	HMDB0015373
PharmGKB	PA164754879
PubChem	2722
SureChEMBL	SCHEMBL3350
ZINC	ZINC000000001131

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CHLOROXINE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References