EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VXC85SXW68
EPA CompTox	DTXSID8052302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VXC85SXW68

EPA CompTox

DTXSID8052302


InChI Key	IRJIWPLWQGRUAY-UHFFFAOYSA-N
Smiles	CC(=O)OCc1ccc(C)cc1C
InChI	InChI=1S/C11H14O2/c1-8-4-5-11(9(2)6-8)7-13-10(3)12/h4-6H,7H2,1-3H3

InChI Key

IRJIWPLWQGRUAY-UHFFFAOYSA-N

Smiles

CC(=O)OCc1ccc(C)cc1C

InChI

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

Property Name	Value
Molecular Formula	C11H14O2
Molecular Weight	178.1
AlogP	2.37
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14O2

Molecular Weight

178.1

AlogP

2.37

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	62346-96-7
NORMAN SUSDAT
FDA SRS	VXC85SXW68
PubChem	94602
ChemSpider	85366.0

Resources

Reference

CAS NUMBER

62346-96-7

NORMAN SUSDAT

FDA SRS

VXC85SXW68

PubChem

94602

ChemSpider

85366.0

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

2,4-DIMETHYLBENZYL ACETATE

Structure

Physicochemical Descriptors

Cross References