EcoDrugPlus


Synonyms	NSC-56336
Molecule Category	Free-form
UNII	1Z701W789S
EPA CompTox	DTXSID80862128
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

NSC-56336

Molecule Category

Free-form

UNII

1Z701W789S

EPA CompTox

DTXSID80862128

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	OLBNOBQOQZRLMP-UHFFFAOYSA-N
Smiles	COC1=CC(=O)C=C(OC)C1=O
InChI	InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3

InChI Key

OLBNOBQOQZRLMP-UHFFFAOYSA-N

Smiles

COC1=CC(=O)C=C(OC)C1=O

InChI

InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C8H8O4
Molecular Weight	168.15
AlogP	0.06
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.6
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8O4

Molecular Weight

168.15

AlogP

0.06

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.6

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	530-55-2
ChEMBL	CHEMBL448515
FDA SRS	1Z701W789S
PDB	KIA
PubChem	68262
SureChEMBL	SCHEMBL570683
ZINC	ZINC00137119

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

2,6-DIMETHOXYQUINONE

Structure

Physicochemical Descriptors

Cross References