EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4067646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4067646


InChI Key	UCUPUEARJPTGKU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCS
InChI	InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24/h24H,2-20H2,1H3

InChI Key

UCUPUEARJPTGKU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)CCS

InChI

InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24/h24H,2-20H2,1H3

Property Name	Value
Molecular Formula	C21H42O2S1
Molecular Weight	358.29
AlogP	7.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	26.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H42O2S1

Molecular Weight

358.29

AlogP

7.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

26.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	31778-15-1
NORMAN SUSDAT
PubChem	169361
ChemSpider	148118.0

Resources

Reference

CAS NUMBER

31778-15-1

NORMAN SUSDAT

PubChem

169361

ChemSpider

148118.0

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

PROPANOIC ACID, 3-MERCAPTO-, OCTADECYL ESTER

Structure

Physicochemical Descriptors

Cross References