EcoDrugPlus


Synonyms	3,6 Dichloromethoxybenzoic Acid Dicamba
Molecule Category	Free-form
UNII	SJG3M6RY6H
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 ...

Synonyms

3,6 Dichloromethoxybenzoic Acid

Dicamba

Molecule Category

Free-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	IWEDIXLBFLAXBO-UHFFFAOYSA-N
Smiles	COc1c(Cl)ccc(Cl)c1C(=O)O
InChI	InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

InChI Key

IWEDIXLBFLAXBO-UHFFFAOYSA-N

Smiles

COc1c(Cl)ccc(Cl)c1C(=O)O

InChI

InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C8H6Cl2O3
Molecular Weight	221.04
AlogP	2.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6Cl2O3

Molecular Weight

221.04

AlogP

2.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1918-00-9
ChEMBL	CHEMBL476936
FDA SRS	SJG3M6RY6H
PDB	D3M
PubChem	3030
SureChEMBL	SCHEMBL18336

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

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, 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

3,6 DICHLOROMETHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References