EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NS7G5FW5TG
EPA CompTox	DTXSID8066846

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NS7G5FW5TG

EPA CompTox

DTXSID8066846


InChI Key	FETMKMGDUQNPLN-UHFFFAOYSA-N
Smiles	CSc1c(Cl)c(Cl)nc(Cl)c1Cl
InChI	InChI=1S/C6H3Cl4NS/c1-12-4-2(7)5(9)11-6(10)3(4)8/h1H3

InChI Key

FETMKMGDUQNPLN-UHFFFAOYSA-N

Smiles

CSc1c(Cl)c(Cl)nc(Cl)c1Cl

InChI

InChI=1S/C6H3Cl4NS/c1-12-4-2(7)5(9)11-6(10)3(4)8/h1H3

Property Name	Value
Molecular Formula	C6H3Cl4N1S1
Molecular Weight	260.87
AlogP	4.42
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	12.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H3Cl4N1S1

Molecular Weight

260.87

AlogP

4.42

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	22963-62-8
NORMAN SUSDAT
FDA SRS	NS7G5FW5TG
PubChem	89946
ChemSpider	81194.0

Resources

Reference

CAS NUMBER

22963-62-8

NORMAN SUSDAT

FDA SRS

NS7G5FW5TG

PubChem

89946

ChemSpider

81194.0

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...

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Last update: Monday, 3 November 2025

PYRIDINE, 2,3,5,6-TETRACHLORO-4-(METHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References