EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	264EC56GQJ
EPA CompTox	DTXSID7067328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

264EC56GQJ

EPA CompTox

DTXSID7067328


InChI Key	NDBZVZPOTNLWLU-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O
InChI	InChI=1S/C8H4ClF13O2S/c9-25(23,24)2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

InChI Key

NDBZVZPOTNLWLU-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

InChI

InChI=1S/C8H4ClF13O2S/c9-25(23,24)2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

Property Name	Value
Molecular Formula	C8H4Cl1F13O2S1
Molecular Weight	445.94
AlogP	4.68
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	34.14
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C8H4Cl1F13O2S1

Molecular Weight

445.94

AlogP

4.68

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

34.14

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	27619-89-2
NORMAN SUSDAT
FDA SRS	264EC56GQJ
PubChem	119685
ChemSpider	106862.0

Resources

Reference

CAS NUMBER

27619-89-2

NORMAN SUSDAT

FDA SRS

264EC56GQJ

PubChem

119685

ChemSpider

106862.0

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...

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Last update: Monday, 3 November 2025

1-OCTANESULFONYL CHLORIDE, 3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUORO-

Structure

Physicochemical Descriptors

Cross References