EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID7028356

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID7028356


InChI Key	PMCRAALPHHXOIX-UHFFFAOYSA-M
Smiles	[Na+].OC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-]
InChI	InChI=1S/C18H36O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)

InChI Key

PMCRAALPHHXOIX-UHFFFAOYSA-M

Smiles

[Na+].OC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-]

InChI

InChI=1S/C18H36O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)

Property Name	Value
Molecular Formula	C18H36O5S1
Molecular Weight	364.23
AlogP	5.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	91.67
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H36O5S1

Molecular Weight

364.23

AlogP

5.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

91.67

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	67998-94-1
NORMAN SUSDAT
PubChem	24180688
ChemSpider	19976352.0

Resources

Reference

CAS NUMBER

67998-94-1

NORMAN SUSDAT

PubChem

24180688

ChemSpider

19976352.0

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

OCTADECANOIC ACID, SULFO-, SODIUM SALT (1:?)

Structure

Physicochemical Descriptors

Cross References