EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TYM2WKV8GE
EPA CompTox	DTXSID5071331

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TYM2WKV8GE

EPA CompTox

DTXSID5071331


InChI Key	YZMJHIOSEWYVSR-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO
InChI	InChI=1S/C10H12F11NO3S/c1-22(4-2-3-5-23)26(24,25)10(20,21)8(15,16)6(11,12)7(13,14)9(17,18)19/h23H,2-5H2,1H3

InChI Key

YZMJHIOSEWYVSR-UHFFFAOYSA-N

Smiles

C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO

InChI

InChI=1S/C10H12F11NO3S/c1-22(4-2-3-5-23)26(24,25)10(20,21)8(15,16)6(11,12)7(13,14)9(17,18)19/h23H,2-5H2,1H3

Property Name	Value
Molecular Formula	C10H12F11N1O3S1
Molecular Weight	435.04
AlogP	3.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	57.61
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C10H12F11N1O3S1

Molecular Weight

435.04

AlogP

3.08

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

57.61

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	68239-72-5
NORMAN SUSDAT
FDA SRS	TYM2WKV8GE
PubChem	109918
ChemSpider	98740.0

Resources

Reference

CAS NUMBER

68239-72-5

NORMAN SUSDAT

FDA SRS

TYM2WKV8GE

PubChem

109918

ChemSpider

98740.0

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-(4-HYDROXYBUTYL)-N-METHYL-

Structure

Physicochemical Descriptors

Cross References