EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID0027854

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID0027854


InChI Key	VNPRJHMMOKDEDZ-UHFFFAOYSA-L
Smiles	O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(CCCC)CCCC
InChI	InChI=1/2C10H20O2S.2C4H9.Sn/c21-9(2)6-4-3-5-7-12-10(11)8-13;21-3-4-2;/h29,13H,3-8H2,1-2H3;21,3-4H2,2H3;/q;;;;+2/p-2/rC28H56O4S2Sn/c1-7-9-21-35(22-10-8-2,33-23-27(29)31-19-15-11-13-17-25(3)4)34-24-28(30)32-20-16-12-14-18-26(5)6/h25-26H,7-24H2,1-6H3

InChI Key

VNPRJHMMOKDEDZ-UHFFFAOYSA-L

Smiles

O=C(OCCCCCC(C)C)CS[Sn](SCC(=O)OCCCCCC(C)C)(CCCC)CCCC

InChI

InChI=1/2C10H20O2S.2C4H9.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2/rC28H56O4S2Sn/c1-7-9-21-35(22-10-8-2,33-23-27(29)31-19-15-11-13-17-25(3)4)34-24-28(30)32-20-16-12-14-18-26(5)6/h25-26H,7-24H2,1-6H3

Property Name	Value
Molecular Formula	C28H56O4S2Sn
Molecular Weight	640.26
AlogP	9.01
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	24.0
Polar Surface Area	52.6
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H56O4S2Sn

Molecular Weight

640.26

AlogP

9.01

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

24.0

Polar Surface Area

52.6

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	25168-24-5
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

25168-24-5

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

DIISOOCTYL 2,2'-[(DIBUTYLSTANNYLENE)BIS(THIO)]DIACETATE

Structure

Physicochemical Descriptors

Cross References