EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70880497

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70880497


InChI Key	JHPOMBWYTNUPKL-UHFFFAOYSA-N
Smiles	FC(OC1=CC=C(C=C1)S(Cl)(=O)=O)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C12H4ClF11O3S/c13-28(25,26)6-3-1-5(2-4-6)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-4H/b8-7-

InChI Key

JHPOMBWYTNUPKL-UHFFFAOYSA-N

Smiles

FC(OC1=CC=C(C=C1)S(Cl)(=O)=O)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C12H4ClF11O3S/c13-28(25,26)6-3-1-5(2-4-6)27-8(15)7(14)9(16,17)10(18,19)11(20,21)12(22,23)24/h1-4H/b8-7-

Property Name	Value
Molecular Formula	C12H4Cl1F11O3S1
Molecular Weight	471.94
AlogP	5.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	43.37
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C12H4Cl1F11O3S1

Molecular Weight

471.94

AlogP

5.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

43.37

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	59493-82-2
NORMAN SUSDAT
PubChem	3017140
ChemSpider	4896303.0

Resources

Reference

CAS NUMBER

59493-82-2

NORMAN SUSDAT

PubChem

3017140

ChemSpider

4896303.0

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

P-((UNDECAFLUOROHEXENYL)OXY)BENZENESULPHONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References