EcoDrugPlus


Synonyms	Pyrocatechol
Molecule Category	Free-form
UNII	LF3AJ089DQ
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

Pyrocatechol

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	YCIMNLLNPGFGHC-UHFFFAOYSA-N
Smiles	Oc1ccccc1O
InChI	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

InChI Key

YCIMNLLNPGFGHC-UHFFFAOYSA-N

Smiles

Oc1ccccc1O

InChI

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

Property Name	Value
Molecular Formula	C6H6O2
Molecular Weight	110.11
AlogP	1.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H6O2

Molecular Weight

110.11

AlogP

1.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

8.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Diplodia seriata	-	-	-	-	58
Lasiodiplodia theobromae	-	-	-	-	57-58
Neofusicoccum ribis	-	-	-	-	100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Diplodia seriata

Lasiodiplodia theobromae

57-58

Neofusicoccum ribis

100

Resources	Reference
ChEMBL	CHEMBL280998
FDA SRS	LF3AJ089DQ
PDB	CAQ
PubChem	289
SureChEMBL	SCHEMBL18351

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

CATECHOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References