EcoDrugPlus


Synonyms	2-Methoxybenzaldehyde
Molecule Category	Free-form
UNII	7CP821WF2W
EPA CompTox	DTXSID1051690
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

2-Methoxybenzaldehyde

Molecule Category

Free-form

UNII

7CP821WF2W

EPA CompTox

DTXSID1051690

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	PKZJLOCLABXVMC-UHFFFAOYSA-N
Smiles	COc1ccccc1C=O
InChI	InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3

InChI Key

PKZJLOCLABXVMC-UHFFFAOYSA-N

Smiles

COc1ccccc1C=O

InChI

InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3

Property Name	Value
Molecular Formula	C8H8O2
Molecular Weight	136.15
AlogP	1.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8O2

Molecular Weight

136.15

AlogP

1.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	135-02-4
ChEMBL	CHEMBL396295
FDA SRS	7CP821WF2W
PubChem	8658
SureChEMBL	SCHEMBL66490
ZINC	ZINC01090557

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

2-METHOXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References