EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	554127163Y
EPA CompTox	DTXSID7025219

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

554127163Y

EPA CompTox

DTXSID7025219


InChI Key	HOXWFOVSCUWIEH-UHFFFAOYSA-M
Smiles	CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
InChI	InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1

InChI Key

HOXWFOVSCUWIEH-UHFFFAOYSA-M

Smiles

CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1

Property Name	Value
Molecular Formula	C18H29NaO3S
Molecular Weight	348.17
AlogP	2.23
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	57.2
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H29NaO3S

Molecular Weight

348.17

AlogP

2.23

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

57.2

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	25155-30-0
NORMAN SUSDAT
FDA SRS	554127163Y
PubChem	23707968
ChemSpider	15784.0

Resources

Reference

CAS NUMBER

25155-30-0

NORMAN SUSDAT

FDA SRS

554127163Y

PubChem

23707968

ChemSpider

15784.0

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...

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

Last update: Monday, 3 November 2025

SODIUM DODECYLBENZENESULFONATE

Structure

Physicochemical Descriptors

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