EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	LEG53TF0SN
EPA CompTox	DTXSID90181791

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

LEG53TF0SN

EPA CompTox

DTXSID90181791


InChI Key	ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Smiles	NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
InChI	InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)

InChI Key

ZSHHRBYVHTVRFK-UHFFFAOYSA-N

Smiles

NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl

InChI

InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)

Property Name	Value
Molecular Formula	C7H5Cl2N1O4S1
Molecular Weight	268.93
AlogP	1.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	97.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H5Cl2N1O4S1

Molecular Weight

268.93

AlogP

1.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

97.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2736-23-4
NORMAN SUSDAT
FDA SRS	LEG53TF0SN
PubChem	17655
ChemSpider	16688.0

Resources

Reference

CAS NUMBER

2736-23-4

NORMAN SUSDAT

FDA SRS

LEG53TF0SN

PubChem

17655

ChemSpider

16688.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,4-DICHLORO-5-SULFAMOYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References