EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	877S053KX3
EPA CompTox	DTXSID3059050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

877S053KX3

EPA CompTox

DTXSID3059050


InChI Key	RKGYJVASTMCSHZ-UHFFFAOYSA-N
Smiles	FC(F)(F)C1=CC=C2SC=3C=CC=CC3NC2=C1
InChI	InChI=1/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H

InChI Key

RKGYJVASTMCSHZ-UHFFFAOYSA-N

Smiles

FC(F)(F)C1=CC=C2SC=3C=CC=CC3NC2=C1

InChI

InChI=1/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H

Property Name	Value
Molecular Formula	C13H8F3NS
Molecular Weight	267.03
AlogP	4.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	12.03
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H8F3NS

Molecular Weight

267.03

AlogP

4.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

12.03

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	92-30-8
NORMAN SUSDAT
FDA SRS	877S053KX3
PubChem	7082

Resources

Reference

CAS NUMBER

92-30-8

NORMAN SUSDAT

FDA SRS

877S053KX3

PubChem

7082

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-TRIFLUOROMETHYLPHENOTHIAZINE

Structure

Physicochemical Descriptors

Cross References