EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7J4R9HK2QN
EPA CompTox	DTXSID50168689

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7J4R9HK2QN

EPA CompTox

DTXSID50168689


InChI Key	NEWRXGDGZGIHIS-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2SC3=CC=C(C=C13)C(F)(F)F
InChI	InChI=1/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H

InChI Key

NEWRXGDGZGIHIS-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2SC3=CC=C(C=C13)C(F)(F)F

InChI

InChI=1/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H

Property Name	Value
Molecular Formula	C14H7F3OS
Molecular Weight	280.02
AlogP	4.43
Hydrogen Bond Acceptor	2.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H7F3OS

Molecular Weight

280.02

AlogP

4.43

Hydrogen Bond Acceptor

2.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1693-28-3
NORMAN SUSDAT
FDA SRS	7J4R9HK2QN
PubChem	74324

Resources

Reference

CAS NUMBER

1693-28-3

NORMAN SUSDAT

FDA SRS

7J4R9HK2QN

PubChem

74324

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-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-ONE

Structure

Physicochemical Descriptors

Cross References