EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1O9C26L62B
EPA CompTox	DTXSID60183646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1O9C26L62B

EPA CompTox

DTXSID60183646


InChI Key	BLMBNEVGYRXFNA-UHFFFAOYSA-N
Smiles	COc1cccc(C)c1C
InChI	InChI=1S/C9H12O/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3

InChI Key

BLMBNEVGYRXFNA-UHFFFAOYSA-N

Smiles

COc1cccc(C)c1C

InChI

InChI=1S/C9H12O/c1-7-5-4-6-9(10-3)8(7)2/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C9H12O1
Molecular Weight	136.09
AlogP	2.31
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H12O1

Molecular Weight

136.09

AlogP

2.31

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2944-49-2
NORMAN SUSDAT
FDA SRS	1O9C26L62B
PubChem	76269
ChemSpider	68747.0

Resources

Reference

CAS NUMBER

2944-49-2

NORMAN SUSDAT

FDA SRS

1O9C26L62B

PubChem

76269

ChemSpider

68747.0

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

2,3-DIMETHYLANISOLE

Structure

Physicochemical Descriptors

Cross References