EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40880247

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40880247


InChI Key	MQLGEVBWKKFBQN-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)C1=CC=CC=C1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI	InChI=1S/C14H8F12O5S/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30/h1-4,9H,5H2,(H,28,29,30)

InChI Key

MQLGEVBWKKFBQN-UHFFFAOYSA-M

Smiles

[Na+].[O-]S(=O)(=O)C1=CC=CC=C1C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

InChI

InChI=1S/C14H8F12O5S/c15-9(16)11(19,20)13(23,24)14(25,26)12(21,22)10(17,18)5-31-8(27)6-3-1-2-4-7(6)32(28,29)30/h1-4,9H,5H2,(H,28,29,30)

Property Name	Value
Molecular Formula	C14H8F12O5S1
Molecular Weight	515.99
AlogP	4.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	80.67
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C14H8F12O5S1

Molecular Weight

515.99

AlogP

4.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

80.67

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	29811-19-6
NORMAN SUSDAT
PubChem	53432501
ChemSpider	21229656.0

Resources

Reference

CAS NUMBER

29811-19-6

NORMAN SUSDAT

PubChem

53432501

ChemSpider

21229656.0

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...

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

Last update: Monday, 3 November 2025

SODIUM 1-(2,2,3,3,4,4,5,5,6,6,7,7-DODECAFLUOROHEPTYL) 2-SULPHONATOBENZOATE

Structure

Physicochemical Descriptors

Cross References