EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70236339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70236339


InChI Key	GBHVIWKSEHWFDD-UHFFFAOYSA-N
Smiles	COc1nc(OC)nc(n1)C(=O)c1cccc(F)c1N(C)S(=O)(=O)C(F)F
InChI	InChI=1S/C14H13F3N4O5S/c1-21(27(23,24)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(25-2)20-14(19-11)26-3/h4-6,12H,1-3H3

InChI Key

GBHVIWKSEHWFDD-UHFFFAOYSA-N

Smiles

COc1nc(OC)nc(n1)C(=O)c1cccc(F)c1N(C)S(=O)(=O)C(F)F

InChI

InChI=1S/C14H13F3N4O5S/c1-21(27(23,24)12(16)17)9-7(5-4-6-8(9)15)10(22)11-18-13(25-2)20-14(19-11)26-3/h4-6,12H,1-3H3

Property Name	Value
Molecular Formula	C14H13F3N4O5S1
Molecular Weight	406.06
AlogP	1.25
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	111.58
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C14H13F3N4O5S1

Molecular Weight

406.06

AlogP

1.25

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

111.58

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	874195-61-6
NORMAN SUSDAT
PubChem	16004663
ChemSpider	13134933.0

Resources

Reference

CAS NUMBER

874195-61-6

NORMAN SUSDAT

PubChem

16004663

ChemSpider

13134933.0

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

2'-[(4,6-DIMETHOXY-1,3,5-TRIAZIN-2-YL)CARBONYL]-1,1,6'-TRIFLUORO-N-METHYLMETHANESULFONANILIDE

Structure

Physicochemical Descriptors

Cross References