EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00880521

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00880521


InChI Key	AUDGRIDGLXZITI-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C16F30O6/c17-1(7(23,24)25,49-15(45)5(21,11(35,36)37)47-13(41,42)3(19,51-15)9(29,30)31)2(18,8(26,27)28)50-16(46)6(22,12(38,39)40)48-14(43,44)4(20,52-16)10(32,33)34

InChI Key

AUDGRIDGLXZITI-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(OC1(F)OC(F)(C(F)(F)F)C(F)(F)OC1(F)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C16F30O6/c17-1(7(23,24)25,49-15(45)5(21,11(35,36)37)47-13(41,42)3(19,51-15)9(29,30)31)2(18,8(26,27)28)50-16(46)6(22,12(38,39)40)48-14(43,44)4(20,52-16)10(32,33)34

Property Name	Value
Molecular Formula	C16F30O6
Molecular Weight	857.92
AlogP	8.91
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	55.38
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C16F30O6

Molecular Weight

857.92

AlogP

8.91

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

55.38

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	61097-98-1
NORMAN SUSDAT
PubChem	22766969

Resources

Reference

CAS NUMBER

61097-98-1

NORMAN SUSDAT

PubChem

22766969

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

PERFLUORO-2,3-BIS(2,5-DIMETHYL-1,4-DIOXAN-3-OXY)BUTANE

Structure

Physicochemical Descriptors

Cross References