EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10893288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10893288


InChI Key	DMKFWTCEKLNOKK-UHFFFAOYSA-N
Smiles	COc1nccc(c1S(Cl)(=O)=O)C(F)(F)F
InChI	InChI=1S/C7H5ClF3NO3S/c1-15-6-5(16(8,13)14)4(2-3-12-6)7(9,10)11/h2-3H,1H3

InChI Key

DMKFWTCEKLNOKK-UHFFFAOYSA-N

Smiles

COc1nccc(c1S(Cl)(=O)=O)C(F)(F)F

InChI

InChI=1S/C7H5ClF3NO3S/c1-15-6-5(16(8,13)14)4(2-3-12-6)7(9,10)11/h2-3H,1H3

Property Name	Value
Molecular Formula	C7H5Cl1F3N1O3S1
Molecular Weight	274.96
AlogP	2.04
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	56.26
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H5Cl1F3N1O3S1

Molecular Weight

274.96

AlogP

2.04

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

56.26

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	219715-41-0
NORMAN SUSDAT
PubChem	18539798
ChemSpider	13283280.0

Resources

Reference

CAS NUMBER

219715-41-0

NORMAN SUSDAT

PubChem

18539798

ChemSpider

13283280.0

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

2-METHOXY-4-(TRIFLUOROMETHYL)PYRIDINE-3-SULFONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References