EcoDrugPlus


Synonyms	Benzarone L 2197 L-2197 NSC-82134
Status
Molecule Category	Free-form
UNII	23ZW4BG89C
EPA CompTox	DTXSID2061721


InChI Key	RFRXIWQYSOIBDI-UHFFFAOYSA-N
Smiles	CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
InChI	InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3

Property Name	Value
Molecular Formula	C17H14O3
Molecular Weight	266.3
AlogP	3.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.44
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	-	-	-	90.8

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	90.8

Resources	Reference
ChEBI	34559
ChEMBL	CHEMBL1474963
DrugCentral	317
FDA SRS	23ZW4BG89C
KEGG	C14474
PubChem	255968
SureChEMBL	SCHEMBL555497
ZINC	ZINC000000000071

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

BENZARONE

Structure

Physicochemical Descriptors

Pharmacology

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