EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5072355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5072355


InChI Key	CGWCDHWSHVIYSL-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)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)CCC[P](=O)(OCC)OCC)C
InChI	InChI=1S/C17H21F17NO5PS/c1-4-35(8-7-9-41(36,39-5-2)40-6-3)42(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4-9H2,1-3H3

InChI Key

CGWCDHWSHVIYSL-UHFFFAOYSA-N

Smiles

C(N([S](=O)(=O)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)CCC[P](=O)(OCC)OCC)C

InChI

InChI=1S/C17H21F17NO5PS/c1-4-35(8-7-9-41(36,39-5-2)40-6-3)42(37,38)17(33,34)15(28,29)13(24,25)11(20,21)10(18,19)12(22,23)14(26,27)16(30,31)32/h4-9H2,1-3H3

Property Name	Value
Molecular Formula	C17H21F17N1O5P1S1
Molecular Weight	705.06
AlogP	7.26
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	17.0
Polar Surface Area	72.91
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C17H21F17N1O5P1S1

Molecular Weight

705.06

AlogP

7.26

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

17.0

Polar Surface Area

72.91

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	71463-80-4
NORMAN SUSDAT
PubChem	3085472
ChemSpider	2342366.0

Resources

Reference

CAS NUMBER

71463-80-4

NORMAN SUSDAT

PubChem

3085472

ChemSpider

2342366.0

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

PHOSPHONIC ACID, [3-[ETHYL[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]PROPYL]-, DIETHYL ESTER

Structure

Physicochemical Descriptors

Cross References