EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50881028

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50881028


InChI Key	XTGCLCQOUPEKCR-UHFFFAOYSA-N
Smiles	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(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/C31H45F19O11/c1-52-2-3-53-4-5-54-6-7-55-8-9-56-10-11-57-12-13-58-14-15-59-16-17-60-18-19-61-21-22(51)20-23(32,33)25(35,36)27(39,40)29(43,44)28(41,42)26(37,38)24(34,30(45,46)47)31(48,49)50/h22,51H,2-21H2,1H3

InChI Key

XTGCLCQOUPEKCR-UHFFFAOYSA-N

Smiles

COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(O)CC(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/C31H45F19O11/c1-52-2-3-53-4-5-54-6-7-55-8-9-56-10-11-57-12-13-58-14-15-59-16-17-60-18-19-61-21-22(51)20-23(32,33)25(35,36)27(39,40)29(43,44)28(41,42)26(37,38)24(34,30(45,46)47)31(48,49)50/h22,51H,2-21H2,1H3

Property Name	Value
Molecular Formula	C31H45F19O11
Molecular Weight	954.27
AlogP	6.18
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	37.0
Polar Surface Area	112.53
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C31H45F19O11

Molecular Weight

954.27

AlogP

6.18

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

37.0

Polar Surface Area

112.53

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	93776-11-5
NORMAN SUSDAT
PubChem	44151531
ChemSpider	21165441.0

Resources

Reference

CAS NUMBER

93776-11-5

NORMAN SUSDAT

PubChem

44151531

ChemSpider

21165441.0

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-7-METHYLOCTYL)-2,5,8,11,14,17,20,23,26,29-DECAOXADOTRIACONTAN-31-OL

Structure

Physicochemical Descriptors

Cross References