EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10880496

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10880496


InChI Key	FOTMZACPROQVJX-UHFFFAOYSA-N
Smiles	[I-].C[N+](C)(C)CCCNC(=O)C1=CC=C(OC(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)F)C=C1
InChI	InChI=1S/C22H19F19N2O2/c1-43(2,3)10-4-9-42-13(44)11-5-7-12(8-6-11)45-22(40,41)20(35,36)18(31,32)16(27,28)14(23,24)15(25,26)17(29,30)19(33,34)21(37,38)39/h5-8H,4,9-10H2,1-3H3/p+1

InChI Key

FOTMZACPROQVJX-UHFFFAOYSA-N

Smiles

[I-].C[N+](C)(C)CCCNC(=O)C1=CC=C(OC(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)F)C=C1

InChI

InChI=1S/C22H19F19N2O2/c1-43(2,3)10-4-9-42-13(44)11-5-7-12(8-6-11)45-22(40,41)20(35,36)18(31,32)16(27,28)14(23,24)15(25,26)17(29,30)19(33,34)21(37,38)39/h5-8H,4,9-10H2,1-3H3/p+1

Property Name	Value
Molecular Formula	C22H20F19N2O2
Molecular Weight	705.12
AlogP	8.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	41.82
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C22H20F19N2O2

Molecular Weight

705.12

AlogP

8.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

41.82

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	59493-72-0
NORMAN SUSDAT
ChemSpider	35147840.0

Resources

Reference

CAS NUMBER

59493-72-0

NORMAN SUSDAT

ChemSpider

35147840.0

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

1-(3-(4-((HEPTADECAFLUORONONYL)OXY)-BENZAMIDO)PROPYL)-N,N,N-TRIMETHYLAMMONIUM IODIDE

Structure

Physicochemical Descriptors

Cross References