EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00395302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00395302


InChI Key	RTNPUWLBWXIECX-UHFFFAOYSA-N
Smiles	FC(F)(F)C(F)(F)C(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)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)C(F)(F)C(F)(F)F
InChI	InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-1-7-16(8-2-13)94(17-9-3-14(4-10-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-11-5-15(6-12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H

InChI Key

RTNPUWLBWXIECX-UHFFFAOYSA-N

Smiles

FC(F)(F)C(F)(F)C(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)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)C(F)(F)C(F)(F)F

InChI

InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-1-7-16(8-2-13)94(17-9-3-14(4-10-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-11-5-15(6-12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H

Property Name	Value
Molecular Formula	C42H12F51P1
Molecular Weight	1515.99
AlogP	19.84
Number of Rotational Bond	24.0
Heavy Atoms	94.0

Property Name

Value

Molecular Formula

C42H12F51P1

Molecular Weight

1515.99

AlogP

19.84

Number of Rotational Bond

24.0

Heavy Atoms

94.0

Resources	Reference
CAS NUMBER	284472-92-0
NORMAN SUSDAT
PubChem	3705435
ChemSpider	2936981.0

Resources

Reference

CAS NUMBER

284472-92-0

NORMAN SUSDAT

PubChem

3705435

ChemSpider

2936981.0

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-(HEPTADECAFLUOROOCTYL)PHENYL]PHOSPHINE

Structure

Physicochemical Descriptors

Cross References