EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70881323

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70881323


InChI Key	JJQUHEQVLGAENB-UHFFFAOYSA-M
Smiles	[I-].C[N+](C)(C)CC(O)CC(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/C14H15F17NO/c1-32(2,3)5-6(33)4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,33H,4-5H2,1-3H3/q+1

InChI Key

JJQUHEQVLGAENB-UHFFFAOYSA-M

Smiles

[I-].C[N+](C)(C)CC(O)CC(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/C14H15F17NO/c1-32(2,3)5-6(33)4-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h6,33H,4-5H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C14H15F17N1O1
Molecular Weight	536.09
AlogP	5.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	20.23
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C14H15F17N1O1

Molecular Weight

536.09

AlogP

5.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

20.23

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	92071-84-6
NORMAN SUSDAT
PubChem	3021911
ChemSpider	2288506.0

Resources

Reference

CAS NUMBER

92071-84-6

NORMAN SUSDAT

PubChem

3021911

ChemSpider

2288506.0

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

((PERFLUOROOCTYL)-2-HYDROXYPROPYL)TRIMETHYLAMMONIUM IODIDE

Structure

Physicochemical Descriptors

Cross References