EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6M224X1615
EPA CompTox	DTXSID0075449

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6M224X1615

EPA CompTox

DTXSID0075449


InChI Key	SMUVABOERCFKRW-UHFFFAOYSA-N
Smiles	Cc1cc(C=O)c(C)cc1
InChI	InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3

InChI Key

SMUVABOERCFKRW-UHFFFAOYSA-N

Smiles

Cc1cc(C=O)c(C)cc1

InChI

InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C9H10O1
Molecular Weight	134.07
AlogP	2.12
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H10O1

Molecular Weight

134.07

AlogP

2.12

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	5779-94-2
NORMAN SUSDAT
FDA SRS	6M224X1615
PubChem	22015
ChemSpider	21171509.0

Resources

Reference

CAS NUMBER

5779-94-2

NORMAN SUSDAT

FDA SRS

6M224X1615

PubChem

22015

ChemSpider

21171509.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,5-DIMETHYLBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References