EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VR736EB8ED
EPA CompTox	DTXSID70179959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VR736EB8ED

EPA CompTox

DTXSID70179959


InChI Key	PGDCAFRJYQICAY-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(cc1Cl)S(=O)(=O)O
InChI	InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

InChI Key

PGDCAFRJYQICAY-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(cc1Cl)S(=O)(=O)O

InChI

InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/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	25319-98-6
NORMAN SUSDAT
FDA SRS	VR736EB8ED
PubChem	91397
ChemSpider	82529.0

Resources

Reference

CAS NUMBER

25319-98-6

NORMAN SUSDAT

FDA SRS

VR736EB8ED

PubChem

91397

ChemSpider

82529.0

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, 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

3,5-DICHLORO-4-HYDROXYBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References