EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30627108

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30627108


InChI Key	CETXMCMQEXPPLV-UHFFFAOYSA-N
Smiles	OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C10H6F17O3P/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)

InChI Key

CETXMCMQEXPPLV-UHFFFAOYSA-N

Smiles

OP(O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C10H6F17O3P/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)

Property Name	Value
Molecular Formula	C10H6F17O3P1
Molecular Weight	527.98
AlogP	5.56
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	57.53
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C10H6F17O3P1

Molecular Weight

527.98

AlogP

5.56

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

57.53

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	80220-63-9
NORMAN SUSDAT
PubChem	22630493
ChemSpider	11501047.0

Resources

Reference

CAS NUMBER

80220-63-9

NORMAN SUSDAT

PubChem

22630493

ChemSpider

11501047.0

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

((PERFLUOROOCTYL)ETHYL)PHOSPHONIC ACID

Structure

Physicochemical Descriptors

Cross References