EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3D4D9H5LJW
EPA CompTox	DTXSID40196032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3D4D9H5LJW

EPA CompTox

DTXSID40196032


InChI Key	CQWMQAKKAHTCSC-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(CC(=O)O)c(C)c1
InChI	InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)

InChI Key

CQWMQAKKAHTCSC-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(CC(=O)O)c(C)c1

InChI

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

Property Name	Value
Molecular Formula	C11H14O2
Molecular Weight	178.1
AlogP	2.24
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14O2

Molecular Weight

178.1

AlogP

2.24

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	4408-60-0
NORMAN SUSDAT
FDA SRS	3D4D9H5LJW
PubChem	78123
ChemSpider	70500.0

Resources

Reference

CAS NUMBER

4408-60-0

NORMAN SUSDAT

FDA SRS

3D4D9H5LJW

PubChem

78123

ChemSpider

70500.0

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

(2,4,6-TRIMETHYLPHENYL)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References