EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5071333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5071333


InChI Key	UXBLTIRZNSMGNQ-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO
InChI	InChI=1S/C11H12F13NO3S/c1-25(4-2-3-5-26)29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h26H,2-5H2,1H3

InChI Key

UXBLTIRZNSMGNQ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C11H12F13NO3S/c1-25(4-2-3-5-26)29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h26H,2-5H2,1H3

Property Name	Value
Molecular Formula	C11H12F13N1O3S1
Molecular Weight	485.03
AlogP	3.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	57.61
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C11H12F13N1O3S1

Molecular Weight

485.03

AlogP

3.72

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

57.61

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	68239-74-7
NORMAN SUSDAT
PubChem	109920
ChemSpider	98742.0

Resources

Reference

CAS NUMBER

68239-74-7

NORMAN SUSDAT

PubChem

109920

ChemSpider

98742.0

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-HEXANESULFONAMIDE, 1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-(4-HYDROXYBUTYL)-N-METHYL-

Structure

Physicochemical Descriptors

Cross References