EcoDrugPlus


Synonyms	4-hydroxy-3-methoxyacetophenone Acetovanillone Apocynin NSC-209524
Status
Molecule Category	Free-form
UNII	B6J7B9UDTR
EPA CompTox	DTXSID7060097

Synonyms

4-hydroxy-3-methoxyacetophenone

Acetovanillone

Apocynin

NSC-209524

Status

Molecule Category

Free-form

UNII

B6J7B9UDTR

EPA CompTox

DTXSID7060097


InChI Key	DFYRUELUNQRZTB-UHFFFAOYSA-N
Smiles	COc1cc(C(C)=O)ccc1O
InChI	InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

InChI Key

DFYRUELUNQRZTB-UHFFFAOYSA-N

Smiles

COc1cc(C(C)=O)ccc1O

InChI

InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

Property Name	Value
Molecular Formula	C9H10O3
Molecular Weight	166.18
AlogP	1.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10O3

Molecular Weight

166.18

AlogP

1.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

12.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetinae	-	-	-	-	40
Cricetulus griseus	-	-	-	-	59
Mus musculus	-	-	-	-	-22.6-20.2
Rattus norvegicus	-	-	-	-	2.3

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Cricetinae

Cricetulus griseus

Mus musculus

-22.6-20.2

Rattus norvegicus

2.3

Resources	Reference
ChEBI	2781
ChEMBL	CHEMBL346919
DrugBank	DB12618
FDA SRS	B6J7B9UDTR
KEGG	C11380
PDB	I75
PubChem	2214
SureChEMBL	SCHEMBL109514
ZINC	ZINC000000162515

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

KEGG

PDB

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

APOCYNIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References