EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3N9C82Q6ZG
EPA CompTox	DTXSID6071663

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3N9C82Q6ZG

EPA CompTox

DTXSID6071663


InChI Key	BRBCKWCOTRPYGH-UHFFFAOYSA-N
Smiles	CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C8H8F11NO3S/c1-20(2-3-21)24(22,23)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h21H,2-3H2,1H3

InChI Key

BRBCKWCOTRPYGH-UHFFFAOYSA-N

Smiles

CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C8H8F11NO3S/c1-20(2-3-21)24(22,23)8(18,19)6(13,14)4(9,10)5(11,12)7(15,16)17/h21H,2-3H2,1H3

Property Name	Value
Molecular Formula	C8H8F11N1O3S1
Molecular Weight	407.0
AlogP	2.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	57.61
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C8H8F11N1O3S1

Molecular Weight

407.0

AlogP

2.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

57.61

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68555-74-8
NORMAN SUSDAT
FDA SRS	3N9C82Q6ZG
PubChem	110555
ChemSpider	99230.0

Resources

Reference

CAS NUMBER

68555-74-8

NORMAN SUSDAT

FDA SRS

3N9C82Q6ZG

PubChem

110555

ChemSpider

99230.0

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...

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Last update: Monday, 3 November 2025

1-PENTANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-N-(2-HYDROXYETHYL)-N-METHYL-

Structure

Physicochemical Descriptors

Cross References