EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5068578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5068578


InChI Key	MJNLAPRQQJZBQN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCOC(=O)CCS
InChI	InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19/h19H,2-15H2,1H3

InChI Key

MJNLAPRQQJZBQN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCOC(=O)CCS

InChI

InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19/h19H,2-15H2,1H3

Property Name	Value
Molecular Formula	C16H32O2S1
Molecular Weight	288.21
AlogP	5.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	26.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H32O2S1

Molecular Weight

288.21

AlogP

5.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

26.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	50727-77-0
NORMAN SUSDAT
PubChem	116961
ChemSpider	104531.0

Resources

Reference

CAS NUMBER

50727-77-0

NORMAN SUSDAT

PubChem

116961

ChemSpider

104531.0

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-, TRIDECYL ESTER

Structure

Physicochemical Descriptors

Cross References