EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4EMM3U5P3K
EPA CompTox	DTXSID9034282

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4EMM3U5P3K

EPA CompTox

DTXSID9034282


InChI Key	SODPIMGUZLOIPE-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1OCC(=O)O)Cl
InChI	InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

InChI Key

SODPIMGUZLOIPE-UHFFFAOYSA-N

Smiles

C1=CC(=CC=C1OCC(=O)O)Cl

InChI

InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H7Cl1O3
Molecular Weight	186.01
AlogP	1.8
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

C8H7Cl1O3

Molecular Weight

186.01

AlogP

1.8

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	122-88-3
NORMAN SUSDAT
FDA SRS	4EMM3U5P3K
PubChem	26229
ChemSpider	24438.0

Resources

Reference

CAS NUMBER

122-88-3

NORMAN SUSDAT

FDA SRS

4EMM3U5P3K

PubChem

26229

ChemSpider

24438.0

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, 3 November 2025

4-CHLOROPHENOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References