ContaminantDB: Fenbutatin oxide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 14:55:59 UTC

Update Date

2026-04-05 01:58:10 UTC

Accession Number

CHEM015982

Identification

Common Name

Fenbutatin oxide

Class

Small Molecule

Description

Contaminant Sources

EPA Endocrine Screening

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis(tris(2-methyl-2-phenylpropyl)tin)oxide	ChEBI
Bis[tris(2-methyl-2-phenylpropyl)tin]oxide	ChEBI
Di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide	ChEBI
Hexakis(beta,beta-dimethylphenethyl)distannoxane	ChEBI
SD 14114	ChEBI
Torque	ChEBI
Vendex	ChEBI
Hexakis(b,b-dimethylphenethyl)distannoxane	Generator
Hexakis(β,β-dimethylphenethyl)distannoxane	Generator
1,1,1,3,3,3-Hexakis(2-methyl-2-phenylpropyl)-distannoxane	HMDB
2-(Methyl-2-phenylpropyl)distannoxane	HMDB
Bendex	HMDB
Bis(trineophyltin) oxide	HMDB
Bis(tris(2-methyl-2-phenylpropyl)tin) oxide	HMDB
Bis(tris(beta,beta-dimethylphenethyl)tin)oxide	HMDB
Bis[tris(2-methyl-2-phenylpropyl)tin] oxide	HMDB
Bis[tris-(2-methyl-2-phenylpropyl)tin] oxide	HMDB
Fenbutatin oxide	HMDB
Fenbutatin oxide, bsi	HMDB
Fenbutatin-oxide	HMDB
Fenbutatin-oxyde	HMDB
Fenylbutatin oxide	HMDB
Fenylbutylstannium oxide	HMDB
Hexakis	HMDB
Hexakis (2-methyl-2-phenylpropyl)-distannoxane	HMDB
Hexakis(2-methyl-2-phenylpropyl)-distannoxane	HMDB
Hexakis(beta,beta-dimethylphenethyl)-distannoxane	HMDB
Hexaneophyldistannoxane	HMDB
Neostanox	HMDB
Osdaran	HMDB

Chemical Formula

C₆₀H₈₀OSn₂

Average Molecular Mass

1054.700 g/mol

Monoisotopic Mass

1056.425 g/mol

CAS Registry Number

Not Available

IUPAC Name

tris(2-methyl-2-phenylpropyl)({[tris(2-methyl-2-phenylpropyl)stannyl]oxy})stannane

Traditional Name

vendex

SMILES

O.[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 Identifier

InChI=1S/6C10H13.H2O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;1H2;;

InChI Key

LVHRFSXPIDPHTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

organotin acaricide (CHEBI:39294 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.0e-06 g/L	ALOGPS
logP	10.63	ALOGPS
logP	18.44	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	265.29 m³·mol⁻¹	ChemAxon
Polarizability	101.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-ef8213852ff51ef00509	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900040000-5ccf94f609446d31a5e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000002-7b731e129afb37bff489	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uxr-9000140004-6d3ec0d4f3deed4e338a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-9200030004-3b88cdc69425f94aa87b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00o0-8901010203-9cdc9953c6c2e0ceee57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-6100000009-cc964504701061787362	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nr-4900010102-4c0b88513a50531fbac7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05p9-4900000001-2871f63611403251baa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-4eb1a6bd8e75e989429a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-8900000001-4bd12e0f0fb7d9e77c77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2100000900-2ceef8f562f1028bacd5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031788

FooDB ID

FDB008461

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not 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.

Fenbutatin oxide (CHEM015982)

Structure for CHEM015982: Fenbutatin oxide