2-ETHYLHEXYL 6,6-DIBUTYL-14-ETHYL-4,8,11-TRIOXO-5,7,12-TRIOXA-6-STANNAOCTADECA-2,9-DIENOATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4051748

Structure

InChI Key NBZNVCBJBGDRJI-UHFFFAOYSA-L
Smiles O=C(OCC(CC)CCCC)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCC(CC)CCCC)(CCCC)CCCC
InChI
InChI=1/2C12H20O4.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/rC32H56O8Sn/c1-7-13-17-27(11-5)25-37-29(33)19-21-31(35)39-41(23-15-9-3,24-16-10-4)40-32(36)22-20-30(34)38-26-28(12-6)18-14-8-2/h19-22,27-28H,7-18,23-26H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H56O8Sn
Molecular Weight 688.3
AlogP 7.75
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 24.0
Polar Surface Area 105.2
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 15546-12-0
NORMAN SUSDAT
CONTENTS