EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	019NSK845Q
EPA CompTox	DTXSID10159614

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

019NSK845Q

EPA CompTox

DTXSID10159614


InChI Key	AKTQJCBOGPBERP-UHFFFAOYSA-N
Smiles	CN(C)c1nc(NC(=O)NS(=O)(=O)c2c(C)cccc2C(O)=O)nc(OCC(F)(F)F)n1
InChI	InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)

InChI Key

AKTQJCBOGPBERP-UHFFFAOYSA-N

Smiles

CN(C)c1nc(NC(=O)NS(=O)(=O)c2c(C)cccc2C(O)=O)nc(OCC(F)(F)F)n1

InChI

InChI=1S/C16H17F3N6O6S/c1-8-5-4-6-9(11(26)27)10(8)32(29,30)24-14(28)21-12-20-13(25(2)3)23-15(22-12)31-7-16(17,18)19/h4-6H,7H2,1-3H3,(H,26,27)(H2,20,21,22,23,24,28)

Property Name	Value
Molecular Formula	C16H17F3N6O6S1
Molecular Weight	478.09
AlogP	1.41
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	167.2
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C16H17F3N6O6S1

Molecular Weight

478.09

AlogP

1.41

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

167.2

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	135990-29-3
NORMAN SUSDAT
FDA SRS	019NSK845Q
PubChem	86416
ChemSpider	77932.0

Resources

Reference

CAS NUMBER

135990-29-3

NORMAN SUSDAT

FDA SRS

019NSK845Q

PubChem

86416

ChemSpider

77932.0

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

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