EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40692928

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40692928


InChI Key	WQHQFCSCTUPZTN-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)CCC(CCCCCCCCCBr)SC(CCCCCCCCCBr)CCC(F)(F)C(F)(F)F
InChI	InChI=1S/C28H46Br2F10S/c29-21-13-9-5-1-3-7-11-15-23(17-19-25(31,32)27(35,36)37)41-24(18-20-26(33,34)28(38,39)40)16-12-8-4-2-6-10-14-22-30/h23-24H,1-22H2

InChI Key

WQHQFCSCTUPZTN-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)CCC(CCCCCCCCCBr)SC(CCCCCCCCCBr)CCC(F)(F)C(F)(F)F

InChI

InChI=1S/C28H46Br2F10S/c29-21-13-9-5-1-3-7-11-15-23(17-19-25(31,32)27(35,36)37)41-24(18-20-26(33,34)28(38,39)40)16-12-8-4-2-6-10-14-22-30/h23-24H,1-22H2

Property Name	Value
Molecular Formula	C28H46Br2F10S1
Molecular Weight	762.15
AlogP	13.44
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	26.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H46Br2F10S1

Molecular Weight

762.15

AlogP

13.44

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

26.0

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	148757-89-5
NORMAN SUSDAT
PubChem	53249315
ChemSpider	14174430.0

Resources

Reference

CAS NUMBER

148757-89-5

NORMAN SUSDAT

PubChem

53249315

ChemSpider

14174430.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BIS(3-(PERFLUOROETHYL)-1-(9-BROMONONYL)PROPYL) THIOETHER

Structure

Physicochemical Descriptors

Cross References