EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Indoor Environment Substances
Molecule Category	Free-form
UNII	9PA5V6656V
EPA CompTox	DTXSID2026997

Keyword(s):

Food Contact Chemicals ; Indoor Environment Substances

Molecule Category

Free-form

UNII

9PA5V6656V

EPA CompTox

DTXSID2026997


InChI Key	ZRSNZINYAWTAHE-UHFFFAOYSA-N
Smiles	COc1ccc(C=O)cc1
InChI	InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

InChI Key

ZRSNZINYAWTAHE-UHFFFAOYSA-N

Smiles

COc1ccc(C=O)cc1

InChI

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

Property Name	Value
Molecular Formula	C8H8O2
Molecular Weight	136.05
AlogP	1.51
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

136.05

AlogP

1.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	123-11-5
NORMAN SUSDAT
FDA SRS	9PA5V6656V
PubChem	31244
ChemSpider	21105937.0

Resources

Reference

CAS NUMBER

123-11-5

NORMAN SUSDAT

FDA SRS

9PA5V6656V

PubChem

31244

ChemSpider

21105937.0

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...

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Last update: Monday, 3 November 2025

4-METHOXYBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References