EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3518F21Z53
EPA CompTox	DTXSID7058967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3518F21Z53

EPA CompTox

DTXSID7058967


InChI Key	LFXZSGVZSSMCMB-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1c(Cl)ccc(Cl)c1
InChI	InChI=1S/C6H4Cl2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)

InChI Key

LFXZSGVZSSMCMB-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1c(Cl)ccc(Cl)c1

InChI

InChI=1S/C6H4Cl2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)

Property Name	Value
Molecular Formula	C6H4Cl2O3S1
Molecular Weight	225.93
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H4Cl2O3S1

Molecular Weight

225.93

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	88-42-6
NORMAN SUSDAT
FDA SRS	3518F21Z53
PubChem	66616
ChemSpider	59983.0

Resources

Reference

CAS NUMBER

88-42-6

NORMAN SUSDAT

FDA SRS

3518F21Z53

PubChem

66616

ChemSpider

59983.0

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

BENZENESULFONIC ACID, 2,5-DICHLORO-

Structure

Physicochemical Descriptors

Cross References