EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID9041285

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID9041285


InChI Key	WALPFEROPZNJCB-UHFFFAOYSA-M
Smiles	[Na+].CN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1/C16H19F17N2O6S2.Na/c1-34(2)4-3-5-35(6-8(36)7-42(37,38)39)43(40,41)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31;/h8,36H,3-7H2,1-2H3,(H,37,38,39);/q;+1/p-1

InChI Key

WALPFEROPZNJCB-UHFFFAOYSA-M

Smiles

[Na+].CN(C)CCCN(CC(O)CS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1/C16H19F17N2O6S2.Na/c1-34(2)4-3-5-35(6-8(36)7-42(37,38)39)43(40,41)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31;/h8,36H,3-7H2,1-2H3,(H,37,38,39);/q;+1/p-1

Property Name	Value
Molecular Formula	C16H18F17N2NaO6S2
Molecular Weight	744.02
AlogP	0.45
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	118.05
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C16H18F17N2NaO6S2

Molecular Weight

744.02

AlogP

0.45

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

118.05

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	94133-90-1
NORMAN SUSDAT
PubChem	23674302
ChemSpider	152974.0

Resources

Reference

CAS NUMBER

94133-90-1

NORMAN SUSDAT

PubChem

23674302

ChemSpider

152974.0

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 3-[[3-(DIMETHYLAMINO)PROPYL][(PERFLUOROOCTYL)SULFONYL]AMINO]-2-HYDROXYPROPANESULFONATE

Structure

Physicochemical Descriptors

Cross References