EcoDrugPlus


Molecule Category	Free-form
UNII	JD365X6J84
EPA CompTox	DTXSID70232119
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

EPA CompTox

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	CRBZVDLXAIFERF-UHFFFAOYSA-N
Smiles	COc1cc(OC)c(C=O)c(OC)c1
InChI	InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3

InChI Key

CRBZVDLXAIFERF-UHFFFAOYSA-N

Smiles

COc1cc(OC)c(C=O)c(OC)c1

InChI

InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C10H12O4
Molecular Weight	196.2
AlogP	1.54
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	44.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H12O4

Molecular Weight

196.2

AlogP

1.54

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

44.76

Heavy Atoms

14.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	2378000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

2378000

Resources	Reference
CAS NUMBER	830-79-5
ChEMBL	CHEMBL2234486
FDA SRS	JD365X6J84
PubChem	70019
SureChEMBL	SCHEMBL34873

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, 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

2,4,6-TRIMETHOXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References