EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00881351

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00881351


InChI Key	ASJXVGSUYQIIBC-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O
InChI	InChI=1S/C6H6F9NO3S/c7-3(8,5(11,12)13)4(9,10)6(14,15)20(18,19)16-1-2-17/h16-17H,1-2H2

InChI Key

ASJXVGSUYQIIBC-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(NCCO)=O

InChI

InChI=1S/C6H6F9NO3S/c7-3(8,5(11,12)13)4(9,10)6(14,15)20(18,19)16-1-2-17/h16-17H,1-2H2

Property Name	Value
Molecular Formula	C6H6F9N1O3S1
Molecular Weight	342.99
AlogP	1.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	66.4
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C6H6F9N1O3S1

Molecular Weight

342.99

AlogP

1.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

66.4

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	34454-99-4
NORMAN SUSDAT
PubChem	12576037

Resources

Reference

CAS NUMBER

34454-99-4

NORMAN SUSDAT

PubChem

12576037

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...

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Last update: Monday, 3 November 2025

1,1,2,2,3,3,4,4,4-NONAFLUORO-N-(2-HYDROXYETHYL)-1-BUTANESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References