EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70881363

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70881363


InChI Key	FJQBMVJOCRTHGS-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI	InChI=1S/C17H12F24O6S/c18-6(19)10(26,27)14(34,35)16(38,39)12(30,31)8(22,23)3-45-1-5(47-48(42,43)44)2-46-4-9(24,25)13(32,33)17(40,41)15(36,37)11(28,29)7(20)21/h5-7H,1-4H2,(H,42,43,44)

InChI Key

FJQBMVJOCRTHGS-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

InChI

InChI=1S/C17H12F24O6S/c18-6(19)10(26,27)14(34,35)16(38,39)12(30,31)8(22,23)3-45-1-5(47-48(42,43)44)2-46-4-9(24,25)13(32,33)17(40,41)15(36,37)11(28,29)7(20)21/h5-7H,1-4H2,(H,42,43,44)

Property Name	Value
Molecular Formula	C17H12F24O6S1
Molecular Weight	800.0
AlogP	7.09
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	82.06
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C17H12F24O6S1

Molecular Weight

800.0

AlogP

7.09

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

82.06

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	61119-62-8
NORMAN SUSDAT
PubChem	101654140

Resources

Reference

CAS NUMBER

61119-62-8

NORMAN SUSDAT

PubChem

101654140

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

1,3-BIS[(6H-PERFLUOROHEXYL)METHOXY]-2-PROPANOL HYDROGEN SULFATE SODIUM

Structure

Physicochemical Descriptors

Cross References