EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RH4NT3SSP4
EPA CompTox	DTXSID00228262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RH4NT3SSP4

EPA CompTox

DTXSID00228262


InChI Key	ZIZGWNOAHUCACM-UHFFFAOYSA-N
Smiles	FC(F)(F)c1ccccc1S(Cl)(=O)=O
InChI	InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H

InChI Key

ZIZGWNOAHUCACM-UHFFFAOYSA-N

Smiles

FC(F)(F)c1ccccc1S(Cl)(=O)=O

InChI

InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-4-2-1-3-5(6)7(9,10)11/h1-4H

Property Name	Value
Molecular Formula	C7H4Cl1F3O2S1
Molecular Weight	243.96
AlogP	2.63
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H4Cl1F3O2S1

Molecular Weight

243.96

AlogP

2.63

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	776-04-5
NORMAN SUSDAT
FDA SRS	RH4NT3SSP4
PubChem	136616
ChemSpider	120383.0

Resources

Reference

CAS NUMBER

776-04-5

NORMAN SUSDAT

FDA SRS

RH4NT3SSP4

PubChem

136616

ChemSpider

120383.0

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

2-TRIFLUOROMETHYLBENZENESULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References