EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form


InChI Key	VDXXUMDGMRBLMZ-BYKVKGCRSA-J
Smiles	C.C.CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].S.[Sn+2].[Sn+2]
InChI	InChI=1S/4C20H38O2S.2CH4.H2S.2Sn/c41-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;;;/h49-10,23H,2-8,11-19H2,1H3;21H4;1H2;;/q;;;;;;;2+2/p-4/b4*10-9-;;;;;

InChI Key

VDXXUMDGMRBLMZ-BYKVKGCRSA-J

Smiles

C.C.CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].CCCCCCCC/C=CCCCCCCCC(=O)OCC[S-].S.[Sn+2].[Sn+2]

InChI

InChI=1S/4C20H38O2S.2CH4.H2S.2Sn/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;;;/h4*9-10,23H,2-8,11-19H2,1H3;2*1H4;1H2;;/q;;;;;;;2*+2/p-4/b4*10-9-;;;;;

Property Name	Value
Molecular Formula	C82H158O8S5Sn2
Molecular Weight	1670.86
AlogP	25.08
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	68.0
Polar Surface Area	105.2
Heavy Atoms	97.0

Property Name

Value

Molecular Formula

C82H158O8S5Sn2

Molecular Weight

1670.86

AlogP

25.08

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

68.0

Polar Surface Area

105.2

Heavy Atoms

97.0

Resources	Reference
CAS NUMBER	59118-99-9
NORMAN SUSDAT
PubChem	122371527

Resources

Reference

CAS NUMBER

59118-99-9

NORMAN SUSDAT

PubChem

122371527

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

MIXTURE OF BIS(2-MERCAPTOETHYLOLEATE)METHYL TIN SULPHIDE AND (2-MERCAPTOETHYLOLEATE)DIMETHYLTIN SULPHIDE

Structure

Physicochemical Descriptors

Cross References