EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	03936D5T73
EPA CompTox	DTXSID20880982

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

03936D5T73

EPA CompTox

DTXSID20880982


InChI Key	HDLFODOGTBJVKF-UHFFFAOYSA-N
Smiles	OC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChI	InChI=1S/C6HF11O4/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11/h(H,18,19)

InChI Key

HDLFODOGTBJVKF-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6HF11O4/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11/h(H,18,19)

Property Name	Value
Molecular Formula	C6H1F11O4
Molecular Weight	345.97
AlogP	3.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	55.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C6H1F11O4

Molecular Weight

345.97

AlogP

3.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

55.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	80153-82-8
NORMAN SUSDAT
FDA SRS	03936D5T73
PubChem	11567168
ChemSpider	9741939.0

Resources

Reference

CAS NUMBER

80153-82-8

NORMAN SUSDAT

FDA SRS

03936D5T73

PubChem

11567168

ChemSpider

9741939.0

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-3,6-DIOXAOCTANOIC ACID

Structure

Physicochemical Descriptors

Cross References