EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	T88HA2N17X
EPA CompTox	DTXSID40891873

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

T88HA2N17X

EPA CompTox

DTXSID40891873


InChI Key	XJGCBKXESHAPDM-UHFFFAOYSA-J
Smiles	[Mg++].CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O
InChI	InChI=1S/4C12H26O4S.Mg/c41-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h42-12H2,1H3,(H,13,14,15);/q;;;;+2/p-4

InChI Key

XJGCBKXESHAPDM-UHFFFAOYSA-J

Smiles

[Mg++].CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O.CCCCCCCCCCCCOS([O-])(=O)=O

InChI

InChI=1S/4C12H26O4S.Mg/c4*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h4*2-12H2,1H3,(H,13,14,15);/q;;;;+2/p-4

Property Name	Value
Molecular Formula	C48H100MgO16S4
Molecular Weight	1084.58
AlogP	13.16
Hydrogen Bond Acceptor	16.0
Number of Rotational Bond	48.0
Polar Surface Area	265.72
Heavy Atoms	69.0

Property Name

Value

Molecular Formula

C48H100MgO16S4

Molecular Weight

1084.58

AlogP

13.16

Hydrogen Bond Acceptor

16.0

Number of Rotational Bond

48.0

Polar Surface Area

265.72

Heavy Atoms

69.0

Resources	Reference
CAS NUMBER	3097-08-3
NORMAN SUSDAT
FDA SRS	T88HA2N17X
PubChem	138394960

Resources

Reference

CAS NUMBER

3097-08-3

NORMAN SUSDAT

FDA SRS

T88HA2N17X

PubChem

138394960

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

MAGNESIUM LAURYL SULFATE

Structure

Physicochemical Descriptors

Cross References