EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70987192

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70987192


InChI Key	XARKOXAKILDMOE-UHFFFAOYSA-N
Smiles	[Na+].O=C(OC)CCCCCCCCC(OS(=O)(=O)O)CCCCCCCC
InChI	InChI=1/C19H38O6S.Na/c1-3-4-5-6-9-12-15-18(25-26(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1

InChI Key

XARKOXAKILDMOE-UHFFFAOYSA-N

Smiles

[Na+].O=C(OC)CCCCCCCCC(OS(=O)(=O)O)CCCCCCCC

InChI

InChI=1/C19H38O6S.Na/c1-3-4-5-6-9-12-15-18(25-26(21,22)23)16-13-10-7-8-11-14-17-19(20)24-2;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1

Property Name	Value
Molecular Formula	C19H38O6S
Molecular Weight	417.23
AlogP	2.22
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	89.9
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H38O6S

Molecular Weight

417.23

AlogP

2.22

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

89.9

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	67846-43-9
NORMAN SUSDAT
PubChem	106906

Resources

Reference

CAS NUMBER

67846-43-9

NORMAN SUSDAT

PubChem

106906

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 1-METHYL 10-(SULPHOOXY)OCTADECANOATE

Structure

Physicochemical Descriptors

Cross References