EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10233701

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10233701


InChI Key	FSTQUJXSIMAQQI-UHFFFAOYSA-N
Smiles	Oc1ccc(Cl)c(Cl)c1S(=O)(=O)O
InChI	InChI=1S/C6H4Cl2O4S/c7-3-1-2-4(9)6(5(3)8)13(10,11)12/h1-2,9H,(H,10,11,12)

InChI Key

FSTQUJXSIMAQQI-UHFFFAOYSA-N

Smiles

Oc1ccc(Cl)c(Cl)c1S(=O)(=O)O

InChI

InChI=1S/C6H4Cl2O4S/c7-3-1-2-4(9)6(5(3)8)13(10,11)12/h1-2,9H,(H,10,11,12)

Property Name	Value
Molecular Formula	C6H4Cl2O4S1
Molecular Weight	241.92
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	74.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H4Cl2O4S1

Molecular Weight

241.92

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

74.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	84697-02-9
NORMAN SUSDAT
PubChem	3020071
ChemSpider	2287069.0

Resources

Reference

CAS NUMBER

84697-02-9

NORMAN SUSDAT

PubChem

3020071

ChemSpider

2287069.0

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

2,3-DICHLORO-6-HYDROXYBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References