EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J79KTT5LRM
EPA CompTox	DTXSID40196411

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J79KTT5LRM

EPA CompTox

DTXSID40196411


InChI Key	XIZMMPKZMJWKFV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC(=O)CCS
InChI	InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-11-15-13(14)10-12-16/h16H,2-12H2,1H3

InChI Key

XIZMMPKZMJWKFV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC(=O)CCS

InChI

InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-11-15-13(14)10-12-16/h16H,2-12H2,1H3

Property Name	Value
Molecular Formula	C13H26O2S1
Molecular Weight	246.17
AlogP	3.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H26O2S1

Molecular Weight

246.17

AlogP

3.99

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	45180-55-0
NORMAN SUSDAT
FDA SRS	J79KTT5LRM
PubChem	3016440
ChemSpider	2284387.0

Resources

Reference

CAS NUMBER

45180-55-0

NORMAN SUSDAT

FDA SRS

J79KTT5LRM

PubChem

3016440

ChemSpider

2284387.0

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

DECYL 3-MERCAPTOPROPIONATE

Structure

Physicochemical Descriptors

Cross References