EcoDrugPlus


Synonyms	Piperonylic Acid
Molecule Category	Free-form
UNII	QX3V1NO0KH
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

Piperonylic Acid

Molecule Category

Free-form

UNII

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	VDVJGIYXDVPQLP-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc2OCOc2c1
InChI	InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

InChI Key

VDVJGIYXDVPQLP-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc2OCOc2c1

InChI

InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

Property Name	Value
Molecular Formula	C8H6O4
Molecular Weight	166.13
AlogP	1.23
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	55.76
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6O4

Molecular Weight

166.13

AlogP

1.23

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

55.76

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

12.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Populus sieboldii x Populus grandidentata	-	-	-	-	58

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Populus sieboldii x Populus grandidentata

Resources	Reference
ChEMBL	CHEMBL573781
FDA SRS	QX3V1NO0KH
PDB	0HN
PubChem	7196
SureChEMBL	SCHEMBL142318

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

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

PIPERONYLIC ACID

Structure

Physicochemical Descriptors

Pharmacology

Cross References