EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HEV5GUH92X
EPA CompTox	DTXSID70179191

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HEV5GUH92X

EPA CompTox

DTXSID70179191


InChI Key	WVELHLIHMYYZAT-UHFFFAOYSA-N
Smiles	CCc1ccc(OCC(=O)O)cc1
InChI	InChI=1S/C10H12O3/c1-2-8-3-5-9(6-4-8)13-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

InChI Key

WVELHLIHMYYZAT-UHFFFAOYSA-N

Smiles

CCc1ccc(OCC(=O)O)cc1

InChI

InChI=1S/C10H12O3/c1-2-8-3-5-9(6-4-8)13-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H12O3
Molecular Weight	180.08
AlogP	1.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12O3

Molecular Weight

180.08

AlogP

1.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	24431-27-4
NORMAN SUSDAT
FDA SRS	HEV5GUH92X
PubChem	90499
ChemSpider	81708.0

Resources

Reference

CAS NUMBER

24431-27-4

NORMAN SUSDAT

FDA SRS

HEV5GUH92X

PubChem

90499

ChemSpider

81708.0

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

(4-ETHYLPHENOXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References