EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90880439

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90880439


InChI Key	AGCUFKNHQDVTAD-UHFFFAOYSA-N
Smiles	FC(F)(C(F)(F)P(O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)

InChI Key

AGCUFKNHQDVTAD-UHFFFAOYSA-N

Smiles

FC(F)(C(F)(F)P(O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)

Property Name	Value
Molecular Formula	C6H2F13O3P1
Molecular Weight	399.95
AlogP	3.86
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	57.53
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C6H2F13O3P1

Molecular Weight

399.95

AlogP

3.86

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

57.53

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	40143-76-8
NORMAN SUSDAT
PubChem	15930820
ChemSpider	14462444.0

Resources

Reference

CAS NUMBER

40143-76-8

NORMAN SUSDAT

PubChem

15930820

ChemSpider

14462444.0

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

PERFLUOROHEXYL PHOSPHONIC ACID (PFHXPA)

Structure

Physicochemical Descriptors

Cross References