EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70881161

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70881161


InChI Key	ZKOCMECLPOODCE-UHFFFAOYSA-M
Smiles	[K+].CN(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)CC([O-])=O
InChI	InChI=1S/C14H12F17NO3/c1-32(4-6(34)35)3-5(33)2-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,33H,2-4H2,1H3,(H,34,35)

InChI Key

ZKOCMECLPOODCE-UHFFFAOYSA-M

Smiles

[K+].CN(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)CC([O-])=O

InChI

InChI=1S/C14H12F17NO3/c1-32(4-6(34)35)3-5(33)2-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5,33H,2-4H2,1H3,(H,34,35)

Property Name	Value
Molecular Formula	C14H12F17N1O3
Molecular Weight	565.05
AlogP	4.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	60.77
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C14H12F17N1O3

Molecular Weight

565.05

AlogP

4.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

60.77

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	94159-87-2
NORMAN SUSDAT
PubChem	44146146
ChemSpider	21167009.0

Resources

Reference

CAS NUMBER

94159-87-2

NORMAN SUSDAT

PubChem

44146146

ChemSpider

21167009.0

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

POTASSIUM N-((PERFLUOROOCTYL)-2-HYDROXYPROPYL)-N-METHYLGLYCINATE

Structure

Physicochemical Descriptors

Cross References