EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30881026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30881026


InChI Key	MCTLLDFQQNTIQG-UHFFFAOYSA-N
Smiles	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(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)C(C(F)(F)F)(F)C(F)(F)F
InChI	InChI=1S/C35H45F27O11/c1-64-2-3-65-4-5-66-6-7-67-8-9-68-10-11-69-12-13-70-14-15-71-16-17-72-18-19-73-21-22(63)20-23(36,37)25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)32(53,54)30(49,50)28(45,46)26(41,42)24(38,34(57,58)59)35(60,61)62/h22,63H,2-21H2,1H3

InChI Key

MCTLLDFQQNTIQG-UHFFFAOYSA-N

Smiles

COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(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)C(C(F)(F)F)(F)C(F)(F)F

InChI

InChI=1S/C35H45F27O11/c1-64-2-3-65-4-5-66-6-7-67-8-9-68-10-11-69-12-13-70-14-15-71-16-17-72-18-19-73-21-22(63)20-23(36,37)25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)32(53,54)30(49,50)28(45,46)26(41,42)24(38,34(57,58)59)35(60,61)62/h22,63H,2-21H2,1H3

Property Name	Value
Molecular Formula	C35H45F27O11
Molecular Weight	1154.25
AlogP	8.72
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	41.0
Polar Surface Area	112.53
Heavy Atoms	73.0

Property Name

Value

Molecular Formula

C35H45F27O11

Molecular Weight

1154.25

AlogP

8.72

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

41.0

Polar Surface Area

112.53

Heavy Atoms

73.0

Resources	Reference
CAS NUMBER	93776-09-1
NORMAN SUSDAT
PubChem	44150354
ChemSpider	21165440.0

Resources

Reference

CAS NUMBER

93776-09-1

NORMAN SUSDAT

PubChem

44150354

ChemSpider

21165440.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

32-(PERFLUORO-11-METHYLDODECYL)-2,5,8,11,14,17,20,23,26,29-DECAOXADOTRIACONTAN-31-OL

Structure

Physicochemical Descriptors

Cross References