EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	JT30S80YR4
EPA CompTox	DTXSID4042418

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

JT30S80YR4

EPA CompTox

DTXSID4042418


InChI Key	HQCFDOOSGDZRII-UHFFFAOYSA-M
Smiles	[Na+].CCCCCCCCCCCCCOS(=O)(=O)[O-]
InChI	InChI=1/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1

InChI Key

HQCFDOOSGDZRII-UHFFFAOYSA-M

Smiles

[Na+].CCCCCCCCCCCCCOS(=O)(=O)[O-]

InChI

InChI=1/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1

Property Name	Value
Molecular Formula	C13H27NaO4S
Molecular Weight	302.15
AlogP	0.78
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	66.43
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H27NaO4S

Molecular Weight

302.15

AlogP

0.78

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

66.43

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	3026-63-9
NORMAN SUSDAT
FDA SRS	JT30S80YR4
PubChem	23668353
ChemSpider	17181.0

Resources

Reference

CAS NUMBER

3026-63-9

NORMAN SUSDAT

FDA SRS

JT30S80YR4

PubChem

23668353

ChemSpider

17181.0

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...

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Last update: Monday, 3 November 2025

SODIUM TRIDECYL SULFATE

Structure

Physicochemical Descriptors

Cross References