EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K4WB9688QG
EPA CompTox	DTXSID70240214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K4WB9688QG

EPA CompTox

DTXSID70240214


InChI Key	WJSDFLAFDAZHPZ-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=C(S)C=C1)C(F)(F)F
InChI	InChI=1/C8H6F3NOS/c9-8(10,11)7(13)12-5-1-3-6(14)4-2-5/h1-4,14H,(H,12,13)

InChI Key

WJSDFLAFDAZHPZ-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=C(S)C=C1)C(F)(F)F

InChI

InChI=1/C8H6F3NOS/c9-8(10,11)7(13)12-5-1-3-6(14)4-2-5/h1-4,14H,(H,12,13)

Property Name	Value
Molecular Formula	C8H6F3NOS
Molecular Weight	221.01
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.1
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H6F3NOS

Molecular Weight

221.01

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.1

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	94006-35-6
NORMAN SUSDAT
FDA SRS	K4WB9688QG
PubChem	3023255

Resources

Reference

CAS NUMBER

94006-35-6

NORMAN SUSDAT

FDA SRS

K4WB9688QG

PubChem

3023255

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

2,2,2-TRIFLUORO-N-(4-MERCAPTOPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References