EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T3QFC4TL3Y
EPA CompTox	DTXSID2067329

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T3QFC4TL3Y

EPA CompTox

DTXSID2067329


InChI Key	BXLIWKCKMHDVHE-UHFFFAOYSA-N
Smiles	C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[S](=O)(=O)Cl
InChI	InChI=1S/C10H4ClF17O2S/c11-31(29,30)2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1-2H2

InChI Key

BXLIWKCKMHDVHE-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C10H4ClF17O2S/c11-31(29,30)2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1-2H2

Property Name	Value
Molecular Formula	C10H4Cl1F17O2S1
Molecular Weight	545.93
AlogP	5.95
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	34.14
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C10H4Cl1F17O2S1

Molecular Weight

545.93

AlogP

5.95

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

34.14

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	27619-90-5
NORMAN SUSDAT
FDA SRS	T3QFC4TL3Y
PubChem	119686
ChemSpider	106863.0

Resources

Reference

CAS NUMBER

27619-90-5

NORMAN SUSDAT

FDA SRS

T3QFC4TL3Y

PubChem

119686

ChemSpider

106863.0

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-DECANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORO-

Structure

Physicochemical Descriptors

Cross References