EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AI43ZAB49W
EPA CompTox	DTXSID8059926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AI43ZAB49W

EPA CompTox

DTXSID8059926


InChI Key	CCUWGJDGLACFQT-UHFFFAOYSA-N
Smiles	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(O)=O
InChI	InChI=1S/C5H2F6O4/c6-3(7,1(12)13)5(10,11)4(8,9)2(14)15/h(H,12,13)(H,14,15)

InChI Key

CCUWGJDGLACFQT-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5H2F6O4/c6-3(7,1(12)13)5(10,11)4(8,9)2(14)15/h(H,12,13)(H,14,15)

Property Name	Value
Molecular Formula	C5H2F6O4
Molecular Weight	239.99
AlogP	1.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C5H2F6O4

Molecular Weight

239.99

AlogP

1.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

74.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	376-73-8
NORMAN SUSDAT
FDA SRS	AI43ZAB49W
PubChem	67827
ChemSpider	61144.0

Resources

Reference

CAS NUMBER

376-73-8

NORMAN SUSDAT

FDA SRS

AI43ZAB49W

PubChem

67827

ChemSpider

61144.0

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

HEXAFLUOROGLUTARIC ACID

Structure

Physicochemical Descriptors

Cross References