EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90881062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90881062


InChI Key	STUDPFBKDMTGFQ-UHFFFAOYSA-N
Smiles	C(C(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)(C(F)(F)F)C(F)(F)F)C(O)CNCCC[N+](CCC([O-])=O)(C)C
InChI	InChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3

InChI Key

STUDPFBKDMTGFQ-UHFFFAOYSA-N

Smiles

C(C(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)(C(F)(F)F)C(F)(F)F)C(O)CNCCC[N+](CCC([O-])=O)(C)C

InChI

InChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3

Property Name	Value
Molecular Formula	C22H24F23N2O3
Molecular Weight	800.13
AlogP	5.85
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	72.39
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C22H24F23N2O3

Molecular Weight

800.13

AlogP

5.85

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

72.39

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	93777-12-9
NORMAN SUSDAT
PubChem	3022286
ChemSpider	2288837.0

Resources

Reference

CAS NUMBER

93777-12-9

NORMAN SUSDAT

PubChem

3022286

ChemSpider

2288837.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(2-CARBOXYLATOETHYL)-3-((PERFLUORO-9-METHYLDECYL)-2-HYDROXYPROPYL)AMINOPROPYLDIMETHYLAMMONIUM

Structure

Physicochemical Descriptors

Cross References