PHENOLPHTHALEIN

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Search structure


Synonyms	Alophen Ex-lax Phenolphthalein Prulet
Status
Molecule Category	Free-form
ATC	A06AB04
UNII	6QK969R2IF
EPA CompTox	DTXSID0021125

Structure


InChI Key	KJFMBFZCATUALV-UHFFFAOYSA-N
Smiles	O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChI	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H14O4
Molecular Weight	318.33
AlogP	3.56
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	66.76
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Pharmacology

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	-	-	-	-	20.62-37.96

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	20.62-37.96

Cross References

Resources	Reference
ChEBI	34914
ChEMBL	CHEMBL63857
DrugBank	DB04824
DrugCentral	2135
FDA SRS	6QK969R2IF
KEGG	C14286
PDB	FGT
PubChem	4764
SureChEMBL	SCHEMBL27670
ZINC	ZINC000003831317

CONTENTS

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

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Last update: Monday, 3 November 2025