EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90881027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90881027


InChI Key	NFDIWGSYOGEYNO-UHFFFAOYSA-N
Smiles	C(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)(C(F)(F)F)C(F)(F)F)C(O)CC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)C
InChI	InChI=1S/C43H45F23O11/c1-22(67)2-3-23(68)4-5-24(69)6-7-25(70)8-9-26(71)10-11-27(72)12-13-28(73)14-15-29(74)16-17-30(75)18-19-31(76)20-32(77)21-33(44,45)35(47,48)37(51,52)39(55,56)41(59,60)40(57,58)38(53,54)36(49,50)34(46,42(61,62)63)43(64,65)66/h32,77H,2-21H2,1H3

InChI Key

NFDIWGSYOGEYNO-UHFFFAOYSA-N

Smiles

C(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)(C(F)(F)F)C(F)(F)F)C(O)CC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)C

InChI

InChI=1S/C43H45F23O11/c1-22(67)2-3-23(68)4-5-24(69)6-7-25(70)8-9-26(71)10-11-27(72)12-13-28(73)14-15-29(74)16-17-30(75)18-19-31(76)20-32(77)21-33(44,45)35(47,48)37(51,52)39(55,56)41(59,60)40(57,58)38(53,54)36(49,50)34(46,42(61,62)63)43(64,65)66/h32,77H,2-21H2,1H3

Property Name	Value
Molecular Formula	C43H45F23O11
Molecular Weight	1174.26
AlogP	10.78
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	39.0
Polar Surface Area	190.93
Heavy Atoms	77.0

Property Name

Value

Molecular Formula

C43H45F23O11

Molecular Weight

1174.26

AlogP

10.78

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

39.0

Polar Surface Area

190.93

Heavy Atoms

77.0

Resources	Reference
CAS NUMBER	93776-10-4
NORMAN SUSDAT
PubChem	3022239
ChemSpider	2288794.0

Resources

Reference

CAS NUMBER

93776-10-4

NORMAN SUSDAT

PubChem

3022239

ChemSpider

2288794.0

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-9-METHYLDECYL)-2,5,8,11,14,17,20,23,26,29-DECAOXODOTRIACONTAN-31-OL

Structure

Physicochemical Descriptors

Cross References