EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	SJG3M6RY6H
EPA CompTox	DTXSID4024018

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

SJG3M6RY6H

EPA CompTox

DTXSID4024018


InChI Key	IWEDIXLBFLAXBO-UHFFFAOYSA-N
Smiles	c1(c(c(ccc1Cl)Cl)OC)C(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

c1(c(c(ccc1Cl)Cl)OC)C(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	219.97
AlogP	2.7
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6Cl2O3

Molecular Weight

219.97

AlogP

2.7

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1918-00-9
NORMAN SUSDAT
FDA SRS	SJG3M6RY6H
PubChem	3030
ChemSpider	2922.0

Resources

Reference

CAS NUMBER

1918-00-9

NORMAN SUSDAT

FDA SRS

SJG3M6RY6H

PubChem

3030

ChemSpider

2922.0

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...

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Last update: Monday, 3 November 2025

DICAMBA

Structure

Physicochemical Descriptors

Cross References