EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0IAT30A3FG
EPA CompTox	DTXSID20177364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0IAT30A3FG

EPA CompTox

DTXSID20177364


InChI Key	WDRMFQRBFDVBPJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCOC(=O)CS
InChI	InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17-21/h21H,2-17H2,1H3

InChI Key

WDRMFQRBFDVBPJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCOC(=O)CS

InChI

InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17-21/h21H,2-17H2,1H3

Property Name	Value
Molecular Formula	C18H36O2S1
Molecular Weight	316.24
AlogP	5.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	26.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H36O2S1

Molecular Weight

316.24

AlogP

5.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

26.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	22811-02-5
NORMAN SUSDAT
FDA SRS	0IAT30A3FG
PubChem	89849
ChemSpider	81102.0

Resources

Reference

CAS NUMBER

22811-02-5

NORMAN SUSDAT

FDA SRS

0IAT30A3FG

PubChem

89849

ChemSpider

81102.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HEXADECYL MERCAPTOACETATE

Structure

Physicochemical Descriptors

Cross References