EcoDrugPlus


Synonyms	TCMDC-125839
Molecule Category	Free-form
UNII	XC84571RD2
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

TCMDC-125839

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	ATEFPOUAMCWAQS-UHFFFAOYSA-N
Smiles	Oc1ccc2C=CC(=O)Oc2c1O
InChI	InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

InChI Key

ATEFPOUAMCWAQS-UHFFFAOYSA-N

Smiles

Oc1ccc2C=CC(=O)Oc2c1O

InChI

InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

Property Name	Value
Molecular Formula	C9H6O4
Molecular Weight	178.14
AlogP	1.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	66.76
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H6O4

Molecular Weight

178.14

AlogP

1.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

66.76

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

13.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Plasmodium falciparum	-	25000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Plasmodium falciparum

25000

Resources	Reference
ChEMBL	CHEMBL244948
FDA SRS	XC84571RD2
PubChem	5280569
SureChEMBL	SCHEMBL128212
ZINC	ZINC00057753

Resources

Reference

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

DAPHNETIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References