EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90881365

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90881365


InChI Key	QHBXDWMEIZAKGK-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI	InChI=1S/C22H10F32O7S/c23-7(24)11(31,32)15(39,40)19(47,48)21(51,52)17(43,44)13(35,36)9(27,28)2-60-5(55)1-4(62(57,58)59)6(56)61-3-10(29,30)14(37,38)18(45,46)22(53,54)20(49,50)16(41,42)12(33,34)8(25)26/h4,7-8H,1-3H2,(H,57,58,59)

InChI Key

QHBXDWMEIZAKGK-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

InChI

InChI=1S/C22H10F32O7S/c23-7(24)11(31,32)15(39,40)19(47,48)21(51,52)17(43,44)13(35,36)9(27,28)2-60-5(55)1-4(62(57,58)59)6(56)61-3-10(29,30)14(37,38)18(45,46)22(53,54)20(49,50)16(41,42)12(33,34)8(25)26/h4,7-8H,1-3H2,(H,57,58,59)

Property Name	Value
Molecular Formula	C22H10F32O7S1
Molecular Weight	1025.96
AlogP	9.14
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	22.0
Polar Surface Area	106.97
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C22H10F32O7S1

Molecular Weight

1025.96

AlogP

9.14

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

22.0

Polar Surface Area

106.97

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	63367-17-9
NORMAN SUSDAT
PubChem	23669128

Resources

Reference

CAS NUMBER

63367-17-9

NORMAN SUSDAT

PubChem

23669128

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,4-BIS(1H,1H,9H-PERFLUORONONYL) SULFOBUTANEDIOATE SODIUM

Structure

Physicochemical Descriptors

Cross References