EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40474908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40474908


InChI Key	PJQMFFDXUGYQTO-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)P(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI	InChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H

InChI Key

PJQMFFDXUGYQTO-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC=C(C=C1)P(C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC=C(C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

InChI

InChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H

Property Name	Value
Molecular Formula	C36H12F39P1
Molecular Weight	1216.01
AlogP	16.03
Number of Rotational Bond	18.0
Heavy Atoms	76.0

Property Name

Value

Molecular Formula

C36H12F39P1

Molecular Weight

1216.01

AlogP

16.03

Number of Rotational Bond

18.0

Heavy Atoms

76.0

Resources	Reference
CAS NUMBER	193197-68-1
NORMAN SUSDAT
PubChem	11967679
ChemSpider	10141661.0

Resources

Reference

CAS NUMBER

193197-68-1

NORMAN SUSDAT

PubChem

11967679

ChemSpider

10141661.0

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

TRIS[4-(TRIDECAFLUOROHEXYL)PHENYL]PHOSPHINE

Structure

Physicochemical Descriptors

Cross References