EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70880952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70880952


InChI Key	XZONSUWWBDTFJB-UHFFFAOYSA-N
Smiles	C1C[N+](CCN1C(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCO)CC(=O)[O-]
InChI	InChI=1S/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2

InChI Key

XZONSUWWBDTFJB-UHFFFAOYSA-N

Smiles

C1C[N+](CCN1C(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCO)CC(=O)[O-]

InChI

InChI=1S/C18H15F19N2O4/c19-10(20,9(43)38-1-3-39(4-2-38,5-6-40)7-8(41)42)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)37/h40H,1-7H2

Property Name	Value
Molecular Formula	C18H16F19N2O4
Molecular Weight	684.07
AlogP	3.03
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	80.67
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C18H16F19N2O4

Molecular Weight

684.07

AlogP

3.03

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

80.67

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	71356-38-2
NORMAN SUSDAT
PubChem	3018103
ChemSpider	21168212.0

Resources

Reference

CAS NUMBER

71356-38-2

NORMAN SUSDAT

PubChem

3018103

ChemSpider

21168212.0

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

1-(CARBOXYMETHYL)-1-(2-HYDROXYETHYL)-4-(PERFLUORO-1-OXODECYL)PIPERAZINIUM

Structure

Physicochemical Descriptors

Cross References