EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6068145

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6068145


InChI Key	PHLQZHXBMDKUNG-UHFFFAOYSA-N
Smiles	C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC[N+](C)(C)C)C([O-])=O
InChI	InChI=1S/C14H17F13N2O4S/c1-29(2,3)6-4-5-28(7-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h4-7H2,1-3H3

InChI Key

PHLQZHXBMDKUNG-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C14H17F13N2O4S/c1-29(2,3)6-4-5-28(7-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h4-7H2,1-3H3

Property Name	Value
Molecular Formula	C14H18F13N2O4S1
Molecular Weight	556.07
AlogP	2.16
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	77.51
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C14H18F13N2O4S1

Molecular Weight

556.07

AlogP

2.16

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

77.51

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	38850-52-1
NORMAN SUSDAT
PubChem	170130
ChemSpider	148764.0

Resources

Reference

CAS NUMBER

38850-52-1

NORMAN SUSDAT

PubChem

170130

ChemSpider

148764.0

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

3-(CARBOXYMETHYL(PERFLUOROHEXYLSULFONYL)AMINO)-N,N,N-TRIMETHYLPROPANAMINIUM

Structure

Physicochemical Descriptors

Cross References