EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OWH6650C4Y
EPA CompTox	DTXSID6060717

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OWH6650C4Y

EPA CompTox

DTXSID6060717


InChI Key	OVWYEQOVUDKZNU-UHFFFAOYSA-N
Smiles	Cc1cccc(C=O)c1
InChI	InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

InChI Key

OVWYEQOVUDKZNU-UHFFFAOYSA-N

Smiles

Cc1cccc(C=O)c1

InChI

InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

Property Name	Value
Molecular Formula	C8H8O1
Molecular Weight	120.06
AlogP	1.81
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H8O1

Molecular Weight

120.06

AlogP

1.81

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	620-23-5
NORMAN SUSDAT
FDA SRS	OWH6650C4Y
PubChem	12105
ChemSpider	21168826.0

Resources

Reference

CAS NUMBER

620-23-5

NORMAN SUSDAT

FDA SRS

OWH6650C4Y

PubChem

12105

ChemSpider

21168826.0

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, 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

BENZALDEHYDE, 3-METHYL-

Structure

Physicochemical Descriptors

Cross References