EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70881065

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70881065


InChI Key	JXRICVNTWCQEIT-UHFFFAOYSA-N
Smiles	C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CO[P](O)(O)=O
InChI	InChI=1S/C17H6F31O4P/c18-3(19,1-2-52-53(49,50)51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(20,16(43,44)45)17(46,47)48/h1-2H2,(H2,49,50,51)

InChI Key

JXRICVNTWCQEIT-UHFFFAOYSA-N

Smiles

C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)CO[P](O)(O)=O

InChI

InChI=1S/C17H6F31O4P/c18-3(19,1-2-52-53(49,50)51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(20,16(43,44)45)17(46,47)48/h1-2H2,(H2,49,50,51)

Property Name	Value
Molecular Formula	C17H6F31O4P1
Molecular Weight	893.95
AlogP	9.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	66.76
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C17H6F31O4P1

Molecular Weight

893.95

AlogP

9.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

66.76

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	93857-42-2
NORMAN SUSDAT
PubChem	16205824
ChemSpider	17334012.0

Resources

Reference

CAS NUMBER

93857-42-2

NORMAN SUSDAT

PubChem

16205824

ChemSpider

17334012.0

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

(PERFLUORO-13-METHYLTETRADECYL)ETHYL DIHYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References