EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60500450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60500450


InChI Key	CZTBTZZANBJSLY-UHFFFAOYSA-N
Smiles	OC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
InChI	InChI=1S/C5HF9O3/c6-2(7,1(15)16)3(8,9)4(10,11)17-5(12,13)14/h(H,15,16)

InChI Key

CZTBTZZANBJSLY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5HF9O3/c6-2(7,1(15)16)3(8,9)4(10,11)17-5(12,13)14/h(H,15,16)

Property Name	Value
Molecular Formula	C5H1F9O3
Molecular Weight	279.98
AlogP	2.47
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C5H1F9O3

Molecular Weight

279.98

AlogP

2.47

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	863090-89-5
NORMAN SUSDAT
PubChem	12498036
ChemSpider	23955753.0

Resources

Reference

CAS NUMBER

863090-89-5

NORMAN SUSDAT

PubChem

12498036

ChemSpider

23955753.0

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(4-METHOXYBUTANOIC) ACID

Structure

Physicochemical Descriptors

Cross References