EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	0EG3V3ZBZ4
EPA CompTox	DTXSID3071852

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

0EG3V3ZBZ4

EPA CompTox

DTXSID3071852


InChI Key	ZXNNPJMEFLZCMP-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCCS
InChI	InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-12(13)14-10-11-15/h15H,2-11H2,1H3

InChI Key

ZXNNPJMEFLZCMP-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCCS

InChI

InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-12(13)14-10-11-15/h15H,2-11H2,1H3

Property Name	Value
Molecular Formula	C12H24O2S1
Molecular Weight	232.15
AlogP	3.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H24O2S1

Molecular Weight

232.15

AlogP

3.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68928-33-6
NORMAN SUSDAT
FDA SRS	0EG3V3ZBZ4
PubChem	105875
ChemSpider	95414.0

Resources

Reference

CAS NUMBER

68928-33-6

NORMAN SUSDAT

FDA SRS

0EG3V3ZBZ4

PubChem

105875

ChemSpider

95414.0

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

2-MERCAPTOETHYL DECANOATE

Structure

Physicochemical Descriptors

Cross References