1,1,3,3-TETRABUTYL-1,3-BIS[(1-OXOHEXADECYL)OXY]DISTANNOXANE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70234991

Structure

InChI Key MFUSGYGMIFRGOX-UHFFFAOYSA-L
Smiles O=C(O[Sn](O[Sn](OC(=O)CCCCCCCCCCCCCCC)(CCCC)CCCC)(CCCC)CCCC)CCCCCCCCCCCCCCC
InChI
InChI=1/2C16H32O2.4C4H9.O.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4*1-3-4-2;;;/h2*2-15H2,1H3,(H,17,18);4*1,3-4H2,2H3;;;/q;;;;;;;2*+1/p-2/rC48H98O5Sn2/c1-7-13-19-21-23-25-27-29-31-33-35-37-39-41-47(49)51-54(43-15-9-3,44-16-10-4)53-55(45-17-11-5,46-18-12-6)52-48(50)42-40-38-36-34-32-30-28-26-24-22-20-14-8-2/h7-46H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H98O5Sn2
Molecular Weight 994.55
AlogP 17.14
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 44.0
Polar Surface Area 61.83
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 85702-57-4
NORMAN SUSDAT
PubChem 53421418
CONTENTS