EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LD49G7R3ME
EPA CompTox	DTXSID70201062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LD49G7R3ME

EPA CompTox

DTXSID70201062


InChI Key	XDJULAUHYAJQBU-UHFFFAOYSA-N
Smiles	CC(=O)COc1c(C)cccc1C
InChI	InChI=1S/C11H14O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6H,7H2,1-3H3

InChI Key

XDJULAUHYAJQBU-UHFFFAOYSA-N

Smiles

CC(=O)COc1c(C)cccc1C

InChI

InChI=1S/C11H14O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6H,7H2,1-3H3

Property Name	Value
Molecular Formula	C11H14O2
Molecular Weight	178.1
AlogP	2.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14O2

Molecular Weight

178.1

AlogP

2.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	53012-41-2
NORMAN SUSDAT
FDA SRS	LD49G7R3ME
PubChem	104378
ChemSpider	94230.0

Resources

Reference

CAS NUMBER

53012-41-2

NORMAN SUSDAT

FDA SRS

LD49G7R3ME

PubChem

104378

ChemSpider

94230.0

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

1-(2,6-DIMETHYLPHENOXY)ACETONE

Structure

Physicochemical Descriptors

Cross References