EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	KA02ONS010
EPA CompTox	DTXSID1051309

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

KA02ONS010

EPA CompTox

DTXSID1051309


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	LLIGYFMMLRXXKF-UHFFFAOYSA-N
Smiles	CS(=O)C1=C(Cl)C(Cl)=NC(Cl)=C1Cl
InChI	InChI=1S/C6H3Cl4NOS/c1-13(12)4-2(7)5(9)11-6(10)3(4)8/h1H3

InChI Key

LLIGYFMMLRXXKF-UHFFFAOYSA-N

Smiles

CS(=O)C1=C(Cl)C(Cl)=NC(Cl)=C1Cl

InChI

InChI=1S/C6H3Cl4NOS/c1-13(12)4-2(7)5(9)11-6(10)3(4)8/h1H3

Property Name	Value
Molecular Formula	C6H3Cl4NOS
Molecular Weight	276.87
AlogP	3.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	29.96
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H3Cl4NOS

Molecular Weight

276.87

AlogP

3.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

29.96

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	10419-97-3
NORMAN SUSDAT
FDA SRS	KA02ONS010
PubChem	57488627

Resources

Reference

CAS NUMBER

10419-97-3

NORMAN SUSDAT

FDA SRS

KA02ONS010

PubChem

57488627


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

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

Structure

Physicochemical Descriptors

Cross References