EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00881018

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00881018


InChI Key	SDPBQXWNUJEWDU-UHFFFAOYSA-N
Smiles	CC(OCC(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)COCC(OCC(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)C
InChI	InChI=1S/C32H24F42O5/c1-9(78-7-11(75)3-13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(57,58)27(61,62)29(65,66)31(69,70)71)5-77-6-10(2)79-8-12(76)4-14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)26(59,60)28(63,64)30(67,68)32(72,73)74/h9-12,75-76H,3-8H2,1-2H3

InChI Key

SDPBQXWNUJEWDU-UHFFFAOYSA-N

Smiles

CC(OCC(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)COCC(OCC(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)C

InChI

InChI=1S/C32H24F42O5/c1-9(78-7-11(75)3-13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)25(57,58)27(61,62)29(65,66)31(69,70)71)5-77-6-10(2)79-8-12(76)4-14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(55,56)26(59,60)28(63,64)30(67,68)32(72,73)74/h9-12,75-76H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C32H24F42O5
Molecular Weight	1286.1
AlogP	13.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	30.0
Polar Surface Area	68.15
Heavy Atoms	79.0

Property Name

Value

Molecular Formula

C32H24F42O5

Molecular Weight

1286.1

AlogP

13.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

30.0

Polar Surface Area

68.15

Heavy Atoms

79.0

Resources	Reference
CAS NUMBER	93776-01-3
NORMAN SUSDAT
PubChem	44151429

Resources

Reference

CAS NUMBER

93776-01-3

NORMAN SUSDAT

PubChem

44151429

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[(1-METHYL-2,1-ETHANEDIYL)OXY]]BIS[3-(PERFLUORODECYL)PROPAN-2-OL]

Structure

Physicochemical Descriptors

Cross References