EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PXO85N85G3
EPA CompTox	DTXSID9041441

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PXO85N85G3

EPA CompTox

DTXSID9041441


InChI Key	QJVXBRUGKLCUMY-UHFFFAOYSA-N
Smiles	Cc1c(OCC(=O)O)cccc1
InChI	InChI=1S/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

QJVXBRUGKLCUMY-UHFFFAOYSA-N

Smiles

Cc1c(OCC(=O)O)cccc1

InChI

InChI=1S/C9H10O3/c1-7-4-2-3-5-8(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	1878-49-5
NORMAN SUSDAT
FDA SRS	PXO85N85G3
PubChem	74651
ChemSpider	66842.0

Resources

Reference

CAS NUMBER

1878-49-5

NORMAN SUSDAT

FDA SRS

PXO85N85G3

PubChem

74651

ChemSpider

66842.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

(2-METHYLPHENOXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References