EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID8072877

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID8072877


InChI Key	ZDAQGTPZXAALCI-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)SCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C11H10F13NO5S2/c12-6(13,1-3-30-5(26)25-2-4-31-32(27,28)29)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)(H,27,28,29)

InChI Key

ZDAQGTPZXAALCI-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)SCCNC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C11H10F13NO5S2/c12-6(13,1-3-30-5(26)25-2-4-31-32(27,28)29)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)(H,27,28,29)

Property Name	Value
Molecular Formula	C11H10F13N1O5S2
Molecular Weight	546.98
AlogP	4.58
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	96.19
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C11H10F13N1O5S2

Molecular Weight

546.98

AlogP

4.58

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

96.19

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	82199-07-3
NORMAN SUSDAT
PubChem	23674273
ChemSpider	152029.0

Resources

Reference

CAS NUMBER

82199-07-3

NORMAN SUSDAT

PubChem

23674273

ChemSpider

152029.0

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

SODIUM 2-(((PERFLUOROHEXYL)ETHYLOXY)CARBONYLAMINO)ETHYLSULFANYLSULFONATE

Structure

Physicochemical Descriptors

Cross References