EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JXK525064M
EPA CompTox	DTXSID90207526

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JXK525064M

EPA CompTox

DTXSID90207526


InChI Key	XSBUXVWJQVTYLC-UHFFFAOYSA-N
Smiles	OC(=O)COc1cc(Cl)ccc1
InChI	InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

InChI Key

XSBUXVWJQVTYLC-UHFFFAOYSA-N

Smiles

OC(=O)COc1cc(Cl)ccc1

InChI

InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)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	588-32-9
NORMAN SUSDAT
FDA SRS	JXK525064M
PubChem	11497
ChemSpider	11013.0

Resources

Reference

CAS NUMBER

588-32-9

NORMAN SUSDAT

FDA SRS

JXK525064M

PubChem

11497

ChemSpider

11013.0

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

3-CHLOROPHENOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References