EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	76VQM4L12C
EPA CompTox	DTXSID3034614

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

76VQM4L12C

EPA CompTox

DTXSID3034614


InChI Key	UOUXAYAIONPXDH-UHFFFAOYSA-M
Smiles	[Na+].COc1nn(C(=O)NS(=O)(=O)c2c(OC(F)(F)F)cccc2)c(=O)n1C
InChI	InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)

InChI Key

UOUXAYAIONPXDH-UHFFFAOYSA-M

Smiles

[Na+].COc1nn(C(=O)NS(=O)(=O)c2c(OC(F)(F)F)cccc2)c(=O)n1C

InChI

InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)

Property Name	Value
Molecular Formula	C12H11F3N4O6S1
Molecular Weight	396.04
AlogP	0.64
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	125.01
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C12H11F3N4O6S1

Molecular Weight

396.04

AlogP

0.64

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

125.01

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	181274-17-9
NORMAN SUSDAT
FDA SRS	76VQM4L12C
ChemSpider	7863505.0

Resources

Reference

CAS NUMBER

181274-17-9

NORMAN SUSDAT

FDA SRS

76VQM4L12C

ChemSpider

7863505.0

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

FLUCARBAZONE-SODIUM

Structure

Physicochemical Descriptors

Cross References