EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2J3TB6Z254
EPA CompTox	DTXSID6057954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2J3TB6Z254

EPA CompTox

DTXSID6057954


InChI Key	WOSNCVAPUOFXEH-UHFFFAOYSA-N
Smiles	CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F
InChI	InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)

InChI Key

WOSNCVAPUOFXEH-UHFFFAOYSA-N

Smiles

CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F

InChI

InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)

Property Name	Value
Molecular Formula	C13H6Br2F6N2O2S1
Molecular Weight	525.84
AlogP	6.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.71
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C13H6Br2F6N2O2S1

Molecular Weight

525.84

AlogP

6.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

54.71

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	130000-40-7
NORMAN SUSDAT
FDA SRS	2J3TB6Z254
PubChem	86389
ChemSpider	77907.0

Resources

Reference

CAS NUMBER

130000-40-7

NORMAN SUSDAT

FDA SRS

2J3TB6Z254

PubChem

86389

ChemSpider

77907.0

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

THIFLUZAMIDE

Structure

Physicochemical Descriptors

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