EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	91NGD0O6FZ
EPA CompTox	DTXSID3048815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

91NGD0O6FZ

EPA CompTox

DTXSID3048815


InChI Key	AKHXXQAIVSMYIS-UHFFFAOYSA-N
Smiles	CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(N)(=O)=O)C(F)(F)F
InChI	InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)

InChI Key

AKHXXQAIVSMYIS-UHFFFAOYSA-N

Smiles

CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(N)(=O)=O)C(F)(F)F

InChI

InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)

Property Name	Value
Molecular Formula	C13H18F3N3O4S2
Molecular Weight	401.07
AlogP	1.96
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	118.36
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H18F3N3O4S2

Molecular Weight

401.07

AlogP

1.96

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

118.36

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	1766-91-2
NORMAN SUSDAT
FDA SRS	91NGD0O6FZ
PubChem	4726
ChemSpider	4564.0

Resources

Reference

CAS NUMBER

1766-91-2

NORMAN SUSDAT

FDA SRS

91NGD0O6FZ

PubChem

4726

ChemSpider

4564.0

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

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Structure

Physicochemical Descriptors

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