EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7066063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7066063


InChI Key	FTUYMACVNWCLNM-UHFFFAOYSA-N
Smiles	O=C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI	InChI=1S/C11HF21O2/c12-2(13,1(33)34)4(15,16)6(19,20)8(23,24)9(25,26)7(21,22)5(17,18)3(14,10(27,28)29)11(30,31)32/h(H,33,34)

InChI Key

FTUYMACVNWCLNM-UHFFFAOYSA-N

Smiles

O=C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C11HF21O2/c12-2(13,1(33)34)4(15,16)6(19,20)8(23,24)9(25,26)7(21,22)5(17,18)3(14,10(27,28)29)11(30,31)32/h(H,33,34)

Property Name	Value
Molecular Formula	C11H1F21O2
Molecular Weight	563.96
AlogP	6.35
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	37.3
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C11H1F21O2

Molecular Weight

563.96

AlogP

6.35

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

37.3

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	16486-94-5
NORMAN SUSDAT
PubChem	85448
ChemSpider	77062.0

Resources

Reference

CAS NUMBER

16486-94-5

NORMAN SUSDAT

PubChem

85448

ChemSpider

77062.0

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

PERFLUORO-9-(TRIFLUOROMETHYL)DECANOIC ACID

Structure

Physicochemical Descriptors

Cross References