EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069415


InChI Key	DRMQGFINKBLFMY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCCS
InChI	InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14(15)16-12-13-17/h17H,2-13H2,1H3

InChI Key

DRMQGFINKBLFMY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCCS

InChI

InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-14(15)16-12-13-17/h17H,2-13H2,1H3

Property Name	Value
Molecular Formula	C14H28O2S1
Molecular Weight	260.18
AlogP	4.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H28O2S1

Molecular Weight

260.18

AlogP

4.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	60642-66-2
NORMAN SUSDAT
PubChem	105831
ChemSpider	95379.0

Resources

Reference

CAS NUMBER

60642-66-2

NORMAN SUSDAT

PubChem

105831

ChemSpider

95379.0

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

2-MERCAPTOETHYL LAURATE

Structure

Physicochemical Descriptors

Cross References