EcoDrugPlus


Molecule Category	Salt-form
UNII	4E2KB6UGRM
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Salt-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	STAPBGVGYWCRTF-UHFFFAOYSA-M
Smiles	[Na+].Cc1cc(Cl)ccc1OCC(=O)[O-]
InChI	InChI=1S/C9H9ClO3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;/h2-4H,5H2,1H3,(H,11,12);/q;+1/p-1

InChI Key

STAPBGVGYWCRTF-UHFFFAOYSA-M

Smiles

[Na+].Cc1cc(Cl)ccc1OCC(=O)[O-]

InChI

InChI=1S/C9H9ClO3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;/h2-4H,5H2,1H3,(H,11,12);/q;+1/p-1

Property Name	Value
Molecular Formula	C9H8ClNaO3
Molecular Weight	222.6
AlogP	2.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8ClNaO3

Molecular Weight

222.6

AlogP

2.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
ChEMBL	CHEMBL2135017
FDA SRS	4E2KB6UGRM
PubChem	2724048
SureChEMBL	SCHEMBL5475058

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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...

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Last update: Monday, 3 November 2025

SODIUM 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE

Structure

Physicochemical Descriptors

Cross References