EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40880242

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40880242


InChI Key	IIYQDKPSLAINNX-UHFFFAOYSA-N
Smiles	FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24

InChI Key

IIYQDKPSLAINNX-UHFFFAOYSA-N

Smiles

FC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24

Property Name	Value
Molecular Formula	C12F24O4
Molecular Weight	663.94
AlogP	7.19
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	44.76
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C12F24O4

Molecular Weight

663.94

AlogP

7.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

44.76

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	27639-98-1
NORMAN SUSDAT
PubChem	119616
ChemSpider	106801.0

Resources

Reference

CAS NUMBER

27639-98-1

NORMAN SUSDAT

PubChem

119616

ChemSpider

106801.0

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

PERFLUORO-2,5,8-TRIMETHYL-3,6,9-TRIOXADODECANOYL FLUORIDE

Structure

Physicochemical Descriptors

Cross References