EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R6P3KW3E8U
EPA CompTox	DTXSID6049222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R6P3KW3E8U

EPA CompTox

DTXSID6049222


InChI Key	IZWSFJTYBVKZNK-UHFFFAOYSA-O
Smiles	CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
InChI	InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3

InChI Key

IZWSFJTYBVKZNK-UHFFFAOYSA-O

Smiles

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

InChI

InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3

Property Name	Value
Molecular Formula	C17H38N1O3S1
Molecular Weight	335.25
AlogP	3.92
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	57.2
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H38N1O3S1

Molecular Weight

335.25

AlogP

3.92

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

57.2

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	14933-08-5
NORMAN SUSDAT
FDA SRS	R6P3KW3E8U
PubChem	101619250
ChemSpider	76414.0

Resources

Reference

CAS NUMBER

14933-08-5

NORMAN SUSDAT

FDA SRS

R6P3KW3E8U

PubChem

101619250

ChemSpider

76414.0

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

N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE

Structure

Physicochemical Descriptors

Cross References