EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A3DN7EZR2Q
EPA CompTox	DTXSID60170612

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A3DN7EZR2Q

EPA CompTox

DTXSID60170612


InChI Key	OAPYSZQSGQYCSZ-UHFFFAOYSA-N
Smiles	O=S1(=O)NCN(C2=CC=C(C=C21)C(F)(F)F)CCO
InChI	InChI=1/C10H11F3N2O3S/c11-10(12,13)7-1-2-8-9(5-7)19(17,18)14-6-15(8)3-4-16/h1-2,5,14,16H,3-4,6H2

InChI Key

OAPYSZQSGQYCSZ-UHFFFAOYSA-N

Smiles

O=S1(=O)NCN(C2=CC=C(C=C21)C(F)(F)F)CCO

InChI

InChI=1/C10H11F3N2O3S/c11-10(12,13)7-1-2-8-9(5-7)19(17,18)14-6-15(8)3-4-16/h1-2,5,14,16H,3-4,6H2

Property Name	Value
Molecular Formula	C10H11F3N2O3S
Molecular Weight	296.04
AlogP	0.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	69.64
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H11F3N2O3S

Molecular Weight

296.04

AlogP

0.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

69.64

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1789-84-0
NORMAN SUSDAT
FDA SRS	A3DN7EZR2Q
PubChem	74521

Resources

Reference

CAS NUMBER

1789-84-0

NORMAN SUSDAT

FDA SRS

A3DN7EZR2Q

PubChem

74521

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

2,3-DIHYDRO-7-(TRIFLUOROMETHYL)-4H-1,2,4-BENZOTHIADIAZINE-4-ETHANOL 1,1-DIOXIDE

Structure

Physicochemical Descriptors

Cross References