EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F4KL6V26MJ
EPA CompTox	DTXSID50217409

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F4KL6V26MJ

EPA CompTox

DTXSID50217409


InChI Key	YIZXGHNDQUYDDF-UHFFFAOYSA-N
Smiles	Nc1c(cc(c(Cl)c1)S(=O)(=O)Cl)S(=O)(=O)Cl
InChI	InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2

InChI Key

YIZXGHNDQUYDDF-UHFFFAOYSA-N

Smiles

Nc1c(cc(c(Cl)c1)S(=O)(=O)Cl)S(=O)(=O)Cl

InChI

InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2

Property Name	Value
Molecular Formula	C6H4Cl3N1O4S2
Molecular Weight	322.86
AlogP	1.78
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	94.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C6H4Cl3N1O4S2

Molecular Weight

322.86

AlogP

1.78

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

94.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	671-89-6
NORMAN SUSDAT
FDA SRS	F4KL6V26MJ
PubChem	69593
ChemSpider	62796.0

Resources

Reference

CAS NUMBER

671-89-6

NORMAN SUSDAT

FDA SRS

F4KL6V26MJ

PubChem

69593

ChemSpider

62796.0

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

4-AMINO-6-CHLOROBENZENE-1,3-DI(SULPHONYL CHLORIDE)

Structure

Physicochemical Descriptors

Cross References