Fenbutatin oxide (CHEM015982)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 14:55:59 UTC
Update Date2016-11-09 01:15:18 UTC
Accession NumberCHEM015982
Identification
Common NameFenbutatin oxide
ClassSmall Molecule
Description
Contaminant Sources
  • EPA Endocrine Screening
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(tris(2-methyl-2-phenylpropyl)tin)oxideChEBI
Bis[tris(2-methyl-2-phenylpropyl)tin]oxideChEBI
Di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxideChEBI
Hexakis(beta,beta-dimethylphenethyl)distannoxaneChEBI
SD 14114ChEBI
TorqueChEBI
VendexChEBI
Hexakis(b,b-dimethylphenethyl)distannoxaneGenerator
Hexakis(β,β-dimethylphenethyl)distannoxaneGenerator
1,1,1,3,3,3-Hexakis(2-methyl-2-phenylpropyl)-distannoxaneHMDB
2-(Methyl-2-phenylpropyl)distannoxaneHMDB
BendexHMDB
Bis(trineophyltin) oxideHMDB
Bis(tris(2-methyl-2-phenylpropyl)tin) oxideHMDB
Bis(tris(beta,beta-dimethylphenethyl)tin)oxideHMDB
Bis[tris(2-methyl-2-phenylpropyl)tin] oxideHMDB
Bis[tris-(2-methyl-2-phenylpropyl)tin] oxideHMDB
Fenbutatin oxideHMDB
Fenbutatin oxide, bsiHMDB
Fenbutatin-oxideHMDB
Fenbutatin-oxydeHMDB
Fenylbutatin oxideHMDB
Fenylbutylstannium oxideHMDB
HexakisHMDB
Hexakis (2-methyl-2-phenylpropyl)-distannoxaneHMDB
Hexakis(2-methyl-2-phenylpropyl)-distannoxaneHMDB
Hexakis(beta,beta-dimethylphenethyl)-distannoxaneHMDB
HexaneophyldistannoxaneHMDB
NeostanoxHMDB
OsdaranHMDB
Chemical FormulaC60H80OSn2
Average Molecular Mass1054.700 g/mol
Monoisotopic Mass1056.425 g/mol
CAS Registry NumberNot Available
IUPAC Nametris(2-methyl-2-phenylpropyl)({[tris(2-methyl-2-phenylpropyl)stannyl]oxy})stannane
Traditional Namevendex
SMILESO.[Sn].[Sn].[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1
InChI IdentifierInChI=1S/6C10H13.H2O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;1H2;;
InChI KeyLVHRFSXPIDPHTC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Trialkyltin
  • Organic metal salt
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic tin salt
  • Organic salt
  • Organotin compound
  • Organometallic compound
  • Organic post-transition metal moeity
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.0e-06 g/LALOGPS
logP10.63ALOGPS
logP18.44ChemAxon
logS-8.4ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity265.29 m³·mol⁻¹ChemAxon
Polarizability101.83 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-ef8213852ff51ef00509Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900040000-5ccf94f609446d31a5e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000002-7b731e129afb37bff489Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-9000140004-6d3ec0d4f3deed4e338aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-9200030004-3b88cdc69425f94aa87bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00o0-8901010203-9cdc9953c6c2e0ceee57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-6100000009-cc964504701061787362Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05nr-4900010102-4c0b88513a50531fbac7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05p9-4900000001-2871f63611403251baa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-4eb1a6bd8e75e989429aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-8900000001-4bd12e0f0fb7d9e77c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2100000900-2ceef8f562f1028bacd5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031788
FooDB IDFDB008461
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10468814
ChEBI ID39294
PubChem Compound ID16683004
Kegg Compound IDC15435
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Blindeman L, Van Labeke MC: Control of the two-spotted spider mite (Tetranychus urticae Koch) in glasshouse roses. Commun Agric Appl Biol Sci. 2003;68(4 Pt A):249-54.
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.