EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A84A99QB9O
EPA CompTox	DTXSID70206113

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A84A99QB9O

EPA CompTox

DTXSID70206113


InChI Key	KZDCLQBOHGBWOI-UHFFFAOYSA-N
Smiles	OC(=O)COc1c(Cl)cc(Cl)cc1Cl
InChI	InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)

InChI Key

KZDCLQBOHGBWOI-UHFFFAOYSA-N

Smiles

OC(=O)COc1c(Cl)cc(Cl)cc1Cl

InChI

InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)

Property Name	Value
Molecular Formula	C8H5Cl3O3
Molecular Weight	253.93
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H5Cl3O3

Molecular Weight

253.93

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	575-89-3
NORMAN SUSDAT
FDA SRS	A84A99QB9O
PubChem	11331
ChemSpider	10854.0

Resources

Reference

CAS NUMBER

575-89-3

NORMAN SUSDAT

FDA SRS

A84A99QB9O

PubChem

11331

ChemSpider

10854.0

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

2,4,6-TRICHLOROPHENOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References