EcoDrugPlus


Molecule Category	Free-form
UNII	2P2740FPCK
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 ...

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	ZOXBWJMCXHTKNU-UHFFFAOYSA-N
Smiles	Cc1ccc2C(=O)OC(=O)c2c1
InChI	InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3

InChI Key

ZOXBWJMCXHTKNU-UHFFFAOYSA-N

Smiles

Cc1ccc2C(=O)OC(=O)c2c1

InChI

InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3

Property Name	Value
Molecular Formula	C9H6O3
Molecular Weight	162.14
AlogP	1.79
Hydrogen Bond Acceptor	3.0
Polar Surface Area	43.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H6O3

Molecular Weight

162.14

AlogP

1.79

Hydrogen Bond Acceptor

3.0

Polar Surface Area

43.37

Heavy Atoms

12.0

Resources	Reference
ChEMBL	CHEMBL1882541
FDA SRS	2P2740FPCK
SureChEMBL	SCHEMBL28480

Resources

Reference

ChEMBL

CHEMBL1882541

FDA SRS

2P2740FPCK

SureChEMBL

SCHEMBL28480

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

SID26757564

Structure

Physicochemical Descriptors

Cross References