EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9H247YW69C
EPA CompTox	DTXSID2044713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9H247YW69C

EPA CompTox

DTXSID2044713


InChI Key	GVCNKWIFAPJNDM-UHFFFAOYSA-M
Smiles	[Na+].Nc1ccc2cc(cc(O)c2c1N=Nc1c(cccc1)C(F)(F)F)S(=O)(=O)O
InChI	InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+

InChI Key

GVCNKWIFAPJNDM-UHFFFAOYSA-M

Smiles

[Na+].Nc1ccc2cc(cc(O)c2c1N=Nc1c(cccc1)C(F)(F)F)S(=O)(=O)O

InChI

InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+

Property Name	Value
Molecular Formula	C17H12F3N3O4S1
Molecular Weight	411.05
AlogP	4.81
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	125.34
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C17H12F3N3O4S1

Molecular Weight

411.05

AlogP

4.81

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

125.34

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	67786-14-5
NORMAN SUSDAT
FDA SRS	9H247YW69C
PubChem	23668542
ChemSpider	4588610.0

Resources

Reference

CAS NUMBER

67786-14-5

NORMAN SUSDAT

FDA SRS

9H247YW69C

PubChem

23668542

ChemSpider

4588610.0

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, 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

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Structure

Physicochemical Descriptors

Cross References