EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1067330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1067330


InChI Key	WYMPCOCJUKZUBF-UHFFFAOYSA-N
Smiles	C([S](Cl)(=O)=O)CC(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)F
InChI	InChI=1S/C12H4ClF21O2S/c13-37(35,36)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1-2H2

InChI Key

WYMPCOCJUKZUBF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C12H4ClF21O2S/c13-37(35,36)2-1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1-2H2

Property Name	Value
Molecular Formula	C12H4Cl1F21O2S1
Molecular Weight	645.93
AlogP	7.23
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	34.14
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C12H4Cl1F21O2S1

Molecular Weight

645.93

AlogP

7.23

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

34.14

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	27619-91-6
NORMAN SUSDAT
PubChem	119687
ChemSpider	106864.0

Resources

Reference

CAS NUMBER

27619-91-6

NORMAN SUSDAT

PubChem

119687

ChemSpider

106864.0

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

(PERFLUORODECANYL)ETHYLSULFONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References