EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20176756

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20176756


InChI Key	UZFVQGTYOXJWTF-UHFFFAOYSA-L
Smiles	O=C(O[Sn](OC(=O)CCCCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/2C18H36O2.2C8H17.Sn/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;21-3-5-7-8-6-4-2;/h22-17H2,1H3,(H,19,20);21,3-8H2,2H3;/q;;;;+2/p-2/rC52H104O4Sn/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-43-47-51(53)55-57(49-45-41-19-15-11-7-3,50-46-42-20-16-12-8-4)56-52(54)48-44-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h5-50H2,1-4H3

InChI Key

UZFVQGTYOXJWTF-UHFFFAOYSA-L

Smiles

O=C(O[Sn](OC(=O)CCCCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/2C18H36O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*2-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2/rC52H104O4Sn/c1-5-9-13-17-21-23-25-27-29-31-33-35-37-39-43-47-51(53)55-57(49-45-41-19-15-11-7-3,50-46-42-20-16-12-8-4)56-52(54)48-44-40-38-36-34-32-30-28-26-24-22-18-14-10-6-2/h5-50H2,1-4H3

Property Name	Value
Molecular Formula	C52H104O4Sn
Molecular Weight	912.7
AlogP	18.76
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	48.0
Polar Surface Area	52.6
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C52H104O4Sn

Molecular Weight

912.7

AlogP

18.76

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

48.0

Polar Surface Area

52.6

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	22205-26-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

22205-26-1

NORMAN SUSDAT

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

DIOCTYLBIS(STEAROYLOXY)STANNANE

Structure

Physicochemical Descriptors

Cross References