EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7ZJW7J6UBM
EPA CompTox	DTXSID30180622

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7ZJW7J6UBM

EPA CompTox

DTXSID30180622


InChI Key	BUOWPYZXTGPJFS-UHFFFAOYSA-L
Smiles	O=C(O[Sn](OC(=O)CCCCCCCC)(CCCC)CCCC)CCCCCCCC
InChI	InChI=1/2C9H18O2.2C4H9.Sn/c21-2-3-4-5-6-7-8-9(10)11;21-3-4-2;/h22-8H2,1H3,(H,10,11);21,3-4H2,2H3;/q;;;;+2/p-2/rC26H52O4Sn/c1-5-9-13-15-17-19-21-25(27)29-31(23-11-7-3,24-12-8-4)30-26(28)22-20-18-16-14-10-6-2/h5-24H2,1-4H3

InChI Key

BUOWPYZXTGPJFS-UHFFFAOYSA-L

Smiles

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

InChI

InChI=1/2C9H18O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9(10)11;2*1-3-4-2;/h2*2-8H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC26H52O4Sn/c1-5-9-13-15-17-19-21-25(27)29-31(23-11-7-3,24-12-8-4)30-26(28)22-20-18-16-14-10-6-2/h5-24H2,1-4H3

Property Name	Value
Molecular Formula	C26H52O4Sn
Molecular Weight	548.29
AlogP	8.62
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	52.6
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C26H52O4Sn

Molecular Weight

548.29

AlogP

8.62

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

52.6

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	25955-19-5
NORMAN SUSDAT
FDA SRS	7ZJW7J6UBM

Resources

Reference

CAS NUMBER

25955-19-5

NORMAN SUSDAT

FDA SRS

7ZJW7J6UBM

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

DIBUTYLBIS(NONANOYLOXY)STANNANE

Structure

Physicochemical Descriptors

Cross References