EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10881367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10881367


InChI Key	SSSVHFOLCNGWKK-OLQVQODUSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1/C16F34O4/c17-1(18,7(27,28)29)11(39,40)51-5(25,15(47,48)53-13(43,44)3(21,22)9(33,34)35)6(26,52-12(41,42)2(19,20)8(30,31)32)16(49,50)54-14(45,46)4(23,24)10(36,37)38/t5-,6+

InChI Key

SSSVHFOLCNGWKK-OLQVQODUSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1/C16F34O4/c17-1(18,7(27,28)29)11(39,40)51-5(25,15(47,48)53-13(43,44)3(21,22)9(33,34)35)6(26,52-12(41,42)2(19,20)8(30,31)32)16(49,50)54-14(45,46)4(23,24)10(36,37)38/t5-,6+

Property Name	Value
Molecular Formula	C16F34O4
Molecular Weight	901.93
AlogP	10.73
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	36.92
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C16F34O4

Molecular Weight

901.93

AlogP

10.73

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

36.92

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	54572-17-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

54572-17-7

NORMAN SUSDAT

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

(R,S)-1,1,2,3,4,4-HEXAFLUORO-1,2,3,4-TETRAKIS(HEPTAFLUOROPROPOXY)BUTANE

Structure

Physicochemical Descriptors

Cross References

(R*,S*)-1,1,2,3,4,4-HEXAFLUORO-1,2,3,4-TETRAKIS(HEPTAFLUOROPROPOXY)BUTANE

Structure

Physicochemical Descriptors

Cross References

(R,S)-1,1,2,3,4,4-HEXAFLUORO-1,2,3,4-TETRAKIS(HEPTAFLUOROPROPOXY)BUTANE