EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TIP8EA8VTS
EPA CompTox	DTXSID7021316

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TIP8EA8VTS

EPA CompTox

DTXSID7021316


InChI Key	MLGCXEBRWGEOQX-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H

InChI Key

MLGCXEBRWGEOQX-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl

InChI

InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H

Property Name	Value
Molecular Formula	C12H6Cl4O2S1
Molecular Weight	353.88
AlogP	5.13
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H6Cl4O2S1

Molecular Weight

353.88

AlogP

5.13

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	116-29-0
NORMAN SUSDAT
FDA SRS	TIP8EA8VTS
PubChem	8305
ChemSpider	8004.0

Resources

Reference

CAS NUMBER

116-29-0

NORMAN SUSDAT

FDA SRS

TIP8EA8VTS

PubChem

8305

ChemSpider

8004.0

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

TETRADIFON

Structure

Physicochemical Descriptors

Cross References