EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60232704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60232704


InChI Key	HZCMTSWVWXUEDR-UHFFFAOYSA-N
Smiles	Oc1c(Cc2cc(Cl)cc(c2O)S(=O)(=O)O)cc(Cl)cc1
InChI	InChI=1S/C13H10Cl2O5S/c14-9-1-2-11(16)7(4-9)3-8-5-10(15)6-12(13(8)17)21(18,19)20/h1-2,4-6,16-17H,3H2,(H,18,19,20)

InChI Key

HZCMTSWVWXUEDR-UHFFFAOYSA-N

Smiles

Oc1c(Cc2cc(Cl)cc(c2O)S(=O)(=O)O)cc(Cl)cc1

InChI

InChI=1S/C13H10Cl2O5S/c14-9-1-2-11(16)7(4-9)3-8-5-10(15)6-12(13(8)17)21(18,19)20/h1-2,4-6,16-17H,3H2,(H,18,19,20)

Property Name	Value
Molecular Formula	C13H10Cl2O5S1
Molecular Weight	347.96
AlogP	3.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	94.83
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H10Cl2O5S1

Molecular Weight

347.96

AlogP

3.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

94.83

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	83817-56-5
NORMAN SUSDAT
PubChem	3019369
ChemSpider	2286615.0

Resources

Reference

CAS NUMBER

83817-56-5

NORMAN SUSDAT

PubChem

3019369

ChemSpider

2286615.0

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

5-CHLORO-3-((5-CHLORO-2-HYDROXYPHENYL)METHYL)-2-HYDROXYBENZENESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References