EcoDrugPlus


Synonyms	3,4-Dimethoxybenzaldehyde
Molecule Category	Free-form
UNII	UI88P68JZD
EPA CompTox	DTXSID7026285
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

3,4-Dimethoxybenzaldehyde

Molecule Category

Free-form

UNII

UI88P68JZD

EPA CompTox

DTXSID7026285

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	WJUFSDZVCOTFON-UHFFFAOYSA-N
Smiles	COc1ccc(C=O)cc1OC
InChI	InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3

InChI Key

WJUFSDZVCOTFON-UHFFFAOYSA-N

Smiles

COc1ccc(C=O)cc1OC

InChI

InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C9H10O3
Molecular Weight	166.17
AlogP	1.56
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10O3

Molecular Weight

166.17

AlogP

1.56

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	120-14-9
ChEMBL	CHEMBL1088937
FDA SRS	UI88P68JZD
PubChem	8419
SureChEMBL	SCHEMBL25202
ZINC	ZINC00155456

Resources

Reference

CAS NUMBER

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, 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, 23^rd March 2026

3,4-DIMETHOXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References