EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8QXH0AUS19
EPA CompTox	DTXSID00880389

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8QXH0AUS19

EPA CompTox

DTXSID00880389


InChI Key	WUHVTJLYXHSDMR-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS
InChI	InChI=1S/C12H5F21S/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2

InChI Key

WUHVTJLYXHSDMR-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS

InChI

InChI=1S/C12H5F21S/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2

Property Name	Value
Molecular Formula	C12H5F21S1
Molecular Weight	579.98
AlogP	7.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C12H5F21S1

Molecular Weight

579.98

AlogP

7.59

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	34451-28-0
NORMAN SUSDAT
FDA SRS	8QXH0AUS19
PubChem	14473341
ChemSpider	13908764.0

Resources

Reference

CAS NUMBER

34451-28-0

NORMAN SUSDAT

FDA SRS

8QXH0AUS19

PubChem

14473341

ChemSpider

13908764.0

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

1,1,2,2-TETRAHYDROPERFLUORODODECANETHIOL

Structure

Physicochemical Descriptors

Cross References