EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BKR27A44U7
EPA CompTox	DTXSID0057675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BKR27A44U7

EPA CompTox

DTXSID0057675


InChI Key	MVTRQRSNYWDWMY-UHFFFAOYSA-N
Smiles	FC(F)(F)C1=CC=C(S)C(N)=C1
InChI	InChI=1/C7H6F3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2

InChI Key

MVTRQRSNYWDWMY-UHFFFAOYSA-N

Smiles

FC(F)(F)C1=CC=C(S)C(N)=C1

InChI

InChI=1/C7H6F3NS/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2

Property Name	Value
Molecular Formula	C7H6F3NS
Molecular Weight	193.02
AlogP	2.58
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	26.02
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H6F3NS

Molecular Weight

193.02

AlogP

2.58

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

26.02

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	19406-49-6
NORMAN SUSDAT
FDA SRS	BKR27A44U7
PubChem	88042

Resources

Reference

CAS NUMBER

19406-49-6

NORMAN SUSDAT

FDA SRS

BKR27A44U7

PubChem

88042

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINO-4-(TRIFLUOROMETHYL)BENZENETHIOL

Structure

Physicochemical Descriptors

Cross References