EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6PVN372CST
EPA CompTox	DTXSID10204138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6PVN372CST

EPA CompTox

DTXSID10204138


InChI Key	DVRQSALCLMEVIH-UHFFFAOYSA-N
Smiles	O=[S](C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)Cl
InChI	InChI=1S/C6ClF13O2S/c7-23(21,22)6(19,20)4(14,15)2(10,11)1(8,9)3(12,13)5(16,17)18

InChI Key

DVRQSALCLMEVIH-UHFFFAOYSA-N

Smiles

O=[S](C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)Cl

InChI

InChI=1S/C6ClF13O2S/c7-23(21,22)6(19,20)4(14,15)2(10,11)1(8,9)3(12,13)5(16,17)18

Property Name	Value
Molecular Formula	C6Cl1F13O2S1
Molecular Weight	417.91
AlogP	4.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	34.14
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C6Cl1F13O2S1

Molecular Weight

417.91

AlogP

4.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

34.14

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	55591-23-6
NORMAN SUSDAT
FDA SRS	6PVN372CST
PubChem	100374
ChemSpider	90693.0

Resources

Reference

CAS NUMBER

55591-23-6

NORMAN SUSDAT

FDA SRS

6PVN372CST

PubChem

100374

ChemSpider

90693.0

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

1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUOROHEXANE-1-SULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References