EcoDrugPlus


Synonyms	4-Hydroxychalcone
Molecule Category	Free-form
UNII	JO97Q47VBU
EPA CompTox	DTXSID3022453
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

4-Hydroxychalcone

Molecule Category

Free-form

UNII

JO97Q47VBU

EPA CompTox

DTXSID3022453

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	PWWCDTYUYPOAIU-DHZHZOJOSA-N
Smiles	Oc1ccc(\C=C\C(=O)c2ccccc2)cc1
InChI	InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+

InChI Key

PWWCDTYUYPOAIU-DHZHZOJOSA-N

Smiles

Oc1ccc(\C=C\C(=O)c2ccccc2)cc1

InChI

InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+

Property Name	Value
Molecular Formula	C15H12O2
Molecular Weight	224.25
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.29
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H12O2

Molecular Weight

224.25

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.29

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

17.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	13740-24600	-	-	-
Rattus norvegicus	-	-	-	-	0.165

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

13740-24600

Rattus norvegicus

0.165

Resources	Reference
CAS NUMBER	38239-55-3
ChEMBL	CHEMBL7747
FDA SRS	JO97Q47VBU
PubChem	5282361
SureChEMBL	SCHEMBL1375837
ZINC	ZINC04090723

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

4-HYDROXYCHALCONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References