EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WWY23322IK
EPA CompTox	DTXSID70240193

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WWY23322IK

EPA CompTox

DTXSID70240193


InChI Key	SFTDDFBJWUWKMN-UHFFFAOYSA-N
Smiles	Cc1ccc(OCC(=O)O)cc1
InChI	InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

SFTDDFBJWUWKMN-UHFFFAOYSA-N

Smiles

Cc1ccc(OCC(=O)O)cc1

InChI

InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H10O3
Molecular Weight	166.06
AlogP	1.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10O3

Molecular Weight

166.06

AlogP

1.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	940-64-7
NORMAN SUSDAT
FDA SRS	WWY23322IK
PubChem	70329
ChemSpider	63512.0

Resources

Reference

CAS NUMBER

940-64-7

NORMAN SUSDAT

FDA SRS

WWY23322IK

PubChem

70329

ChemSpider

63512.0

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-METHYLPHENOXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References