EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GF566F3K7L
EPA CompTox	DTXSID80203279

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GF566F3K7L

EPA CompTox

DTXSID80203279


InChI Key	FNWNGQGTFICQJU-UHFFFAOYSA-N
Smiles	CC(C)c1ccc(C)c(C(O)=O)c1O
InChI	InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)

InChI Key

FNWNGQGTFICQJU-UHFFFAOYSA-N

Smiles

CC(C)c1ccc(C)c(C(O)=O)c1O

InChI

InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H14O3
Molecular Weight	194.09
AlogP	2.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14O3

Molecular Weight

194.09

AlogP

2.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	548-51-6
NORMAN SUSDAT
FDA SRS	GF566F3K7L
PubChem	11052
ChemSpider	10584.0

Resources

Reference

CAS NUMBER

548-51-6

NORMAN SUSDAT

FDA SRS

GF566F3K7L

PubChem

11052

ChemSpider

10584.0

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

O-THYMOTIC ACID

Structure

Physicochemical Descriptors

Cross References