EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10881004

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10881004


InChI Key	MOCCJVUOTMVYOZ-UHFFFAOYSA-M
Smiles	[Na+].[O-]S(=O)(=O)C1=CC=C(OC(F)(C(=C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)C=C1
InChI	InChI=1S/C15H5F17O4S/c16-8(9(17,13(24,25)26)14(27,28)29)7(11(19,20)21)10(18,12(22,23)15(30,31)32)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35)/b8-7+

InChI Key

MOCCJVUOTMVYOZ-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1S/C15H5F17O4S/c16-8(9(17,13(24,25)26)14(27,28)29)7(11(19,20)21)10(18,12(22,23)15(30,31)32)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35)/b8-7+

Property Name	Value
Molecular Formula	C15H5F17O4S1
Molecular Weight	603.96
AlogP	6.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	63.6
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C15H5F17O4S1

Molecular Weight

603.96

AlogP

6.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

63.6

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	85284-15-7
NORMAN SUSDAT
PubChem	53438024
ChemSpider	4896698.0

Resources

Reference

CAS NUMBER

85284-15-7

NORMAN SUSDAT

PubChem

53438024

ChemSpider

4896698.0

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 4-{[(4E)-4,6-DIMETHYLHEPT-4-EN-3-YL]OXY}BENZENE-1-SULFONATE

Structure

Physicochemical Descriptors

Cross References