EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	FXB3RZ1W2F
EPA CompTox	DTXSID3040350

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

FXB3RZ1W2F

EPA CompTox

DTXSID3040350


InChI Key	VQDRCPXJECPFKI-UHFFFAOYSA-M
Smiles	CCCC[Sn](CCCC)(CCCC)OC(=O)CCCCCC(C)(C)C
InChI	InChI=1S/C10H20O2.3C4H9.Sn/c1-10(2,3)8-6-4-5-7-9(11)12;31-3-4-2;/h4-8H2,1-3H3,(H,11,12);31,3-4H2,2H3;/q;;;;+1/p-1

InChI Key

VQDRCPXJECPFKI-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1S/C10H20O2.3C4H9.Sn/c1-10(2,3)8-6-4-5-7-9(11)12;3*1-3-4-2;/h4-8H2,1-3H3,(H,11,12);3*1,3-4H2,2H3;/q;;;;+1/p-1

Property Name	Value
Molecular Formula	C22H46O2Sn
Molecular Weight	462.25
AlogP	6.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	40.13
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H46O2Sn

Molecular Weight

462.25

AlogP

6.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

40.13

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	28801-69-6
NORMAN SUSDAT
FDA SRS	FXB3RZ1W2F
PubChem	129680776

Resources

Reference

CAS NUMBER

28801-69-6

NORMAN SUSDAT

FDA SRS

FXB3RZ1W2F

PubChem

129680776

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

TRIBUTYLTIN NEODECANOATE

Structure

Physicochemical Descriptors

Cross References