EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50379814

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50379814


InChI Key	RJGUAQKOHAABLK-UHFFFAOYSA-N
Smiles	OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChI	InChI=1S/C4HF9O4S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16/h(H,14,15,16)

InChI Key

RJGUAQKOHAABLK-UHFFFAOYSA-N

Smiles

OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F

InChI

InChI=1S/C4HF9O4S/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16/h(H,14,15,16)

Property Name	Value
Molecular Formula	C4H1F9O4S1
Molecular Weight	315.95
AlogP	2.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	63.6
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C4H1F9O4S1

Molecular Weight

315.95

AlogP

2.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

63.6

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	113507-82-7
NORMAN SUSDAT
PubChem	2776108
ChemSpider	2056431.0

Resources

Reference

CAS NUMBER

113507-82-7

NORMAN SUSDAT

PubChem

2776108

ChemSpider

2056431.0

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

PERFLUORO(2-ETHOXYETHANE)SULFONIC ACID

Structure

Physicochemical Descriptors

Cross References