EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90880494

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90880494


InChI Key	WAVNXLRSYAMQNY-UHFFFAOYSA-N
Smiles	FC(F)C(F)(F)COP1(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=N1
InChI	InChI=1S/C18H18F24N3O6P3/c19-7(20)13(31,32)1-46-52(47-2-14(33,34)8(21)22)43-53(48-3-15(35,36)9(23)24,49-4-16(37,38)10(25)26)45-54(44-52,50-5-17(39,40)11(27)28)51-6-18(41,42)12(29)30/h7-12H,1-6H2

InChI Key

WAVNXLRSYAMQNY-UHFFFAOYSA-N

Smiles

FC(F)C(F)(F)COP1(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=NP(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)=N1

InChI

InChI=1S/C18H18F24N3O6P3/c19-7(20)13(31,32)1-46-52(47-2-14(33,34)8(21)22)43-53(48-3-15(35,36)9(23)24,49-4-16(37,38)10(25)26)45-54(44-52,50-5-17(39,40)11(27)28)51-6-18(41,42)12(29)30/h7-12H,1-6H2

Property Name	Value
Molecular Formula	C18H18F24N3O6P3
Molecular Weight	921.0
AlogP	11.34
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	24.0
Polar Surface Area	92.46
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C18H18F24N3O6P3

Molecular Weight

921.0

AlogP

11.34

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

24.0

Polar Surface Area

92.46

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	58943-98-9
NORMAN SUSDAT
PubChem	2775076
ChemSpider	2055449.0

Resources

Reference

CAS NUMBER

58943-98-9

NORMAN SUSDAT

PubChem

2775076

ChemSpider

2055449.0

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

HEXAKIS(1H,1H,3H-TETRAFLUOROPROPOXY)PHOSPHAZENE

Structure

Physicochemical Descriptors

Cross References