EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60881019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60881019


InChI Key	NNSKOCZMIOWJNF-UHFFFAOYSA-N
Smiles	CC(COCC(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)F)OC(C)COCC(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)F
InChI	InChI=1S/C28H24F34O5/c1-9(5-65-7-11(63)3-13(29,30)15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)67-10(2)6-66-8-12(64)4-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h9-12,63-64H,3-8H2,1-2H3

InChI Key

NNSKOCZMIOWJNF-UHFFFAOYSA-N

Smiles

CC(COCC(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)F)OC(C)COCC(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)F

InChI

InChI=1S/C28H24F34O5/c1-9(5-65-7-11(63)3-13(29,30)15(33,34)17(37,38)19(41,42)21(45,46)23(49,50)25(53,54)27(57,58)59)67-10(2)6-66-8-12(64)4-14(31,32)16(35,36)18(39,40)20(43,44)22(47,48)24(51,52)26(55,56)28(60,61)62/h9-12,63-64H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C28H24F34O5
Molecular Weight	1086.11
AlogP	11.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	68.15
Heavy Atoms	67.0

Property Name

Value

Molecular Formula

C28H24F34O5

Molecular Weight

1086.11

AlogP

11.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

68.15

Heavy Atoms

67.0

Resources	Reference
CAS NUMBER	93776-02-4
NORMAN SUSDAT
PubChem	44149831
ChemSpider	21165435.0

Resources

Reference

CAS NUMBER

93776-02-4

NORMAN SUSDAT

PubChem

44149831

ChemSpider

21165435.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1'-(OXYBIS(PROPYLENEOXY))BIS(3-(PERFLUOROOCTYL)PROPAN-2-OL)

Structure

Physicochemical Descriptors

Cross References