EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	STN8YJL7D2
EPA CompTox	DTXSID1041552

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

STN8YJL7D2

EPA CompTox

DTXSID1041552


InChI Key	DJIKQWNNMSCYPY-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])OC(CCC(CC)CC)CCC(CC)CCCC
InChI	InChI=1/C17H36O4S.Na/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3;/h15-17H,5-14H2,1-4H3,(H,18,19,20);/q;+1/p-1

InChI Key

DJIKQWNNMSCYPY-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])OC(CCC(CC)CC)CCC(CC)CCCC

InChI

InChI=1/C17H36O4S.Na/c1-5-9-10-16(8-4)12-14-17(21-22(18,19)20)13-11-15(6-2)7-3;/h15-17H,5-14H2,1-4H3,(H,18,19,20);/q;+1/p-1

Property Name	Value
Molecular Formula	C17H36O4S
Molecular Weight	358.22
AlogP	2.05
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	66.43
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H36O4S

Molecular Weight

358.22

AlogP

2.05

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

66.43

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	3282-85-7
NORMAN SUSDAT
FDA SRS	STN8YJL7D2
PubChem	11348297

Resources

Reference

CAS NUMBER

3282-85-7

NORMAN SUSDAT

FDA SRS

STN8YJL7D2

PubChem

11348297

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...

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Last update: Monday, 3 November 2025

SODIUM 3,9-DIETHYLTRIDECAN-6-YL SULPHATE

Structure

Physicochemical Descriptors

Cross References