EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60452864

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60452864


InChI Key	FQHAQDHIVUWHLC-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI	InChI=1S/C42H24F39P/c43-25(44,28(49,50)31(55,56)34(61,62)37(67,68)40(73,74)75)16-13-19-1-7-22(8-2-19)82(23-9-3-20(4-10-23)14-17-26(45,46)29(51,52)32(57,58)35(63,64)38(69,70)41(76,77)78)24-11-5-21(6-12-24)15-18-27(47,48)30(53,54)33(59,60)36(65,66)39(71,72)42(79,80)81/h1-12H,13-18H2

InChI Key

FQHAQDHIVUWHLC-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1=CC=C(C=C1)P(C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1)C1=CC=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1

InChI

InChI=1S/C42H24F39P/c43-25(44,28(49,50)31(55,56)34(61,62)37(67,68)40(73,74)75)16-13-19-1-7-22(8-2-19)82(23-9-3-20(4-10-23)14-17-26(45,46)29(51,52)32(57,58)35(63,64)38(69,70)41(76,77)78)24-11-5-21(6-12-24)15-18-27(47,48)30(53,54)33(59,60)36(65,66)39(71,72)42(79,80)81/h1-12H,13-18H2

Property Name	Value
Molecular Formula	C42H24F39P1
Molecular Weight	1300.1
AlogP	17.46
Number of Rotational Bond	24.0
Heavy Atoms	82.0

Property Name

Value

Molecular Formula

C42H24F39P1

Molecular Weight

1300.1

AlogP

17.46

Number of Rotational Bond

24.0

Heavy Atoms

82.0

Resources	Reference
CAS NUMBER	219985-31-6
NORMAN SUSDAT
PubChem	11040538
ChemSpider	9215708.0

Resources

Reference

CAS NUMBER

219985-31-6

NORMAN SUSDAT

PubChem

11040538

ChemSpider

9215708.0

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...

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Last update: Monday, 3 November 2025

TRIS[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL)PHENYL]PHOSPHINE

Structure

Physicochemical Descriptors

Cross References