ContaminantDB: 7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:46:27 UTC

Update Date

2016-11-09 01:14:28 UTC

Accession Number

CHEM011890

Identification

Common Name

7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(3,4-Epoxycyclohexyl)ethyltrimethoxysilane	MeSH
ECEMS	MeSH

Chemical Formula

C₁₁H₂₂O₄Si

Average Molecular Mass

246.378 g/mol

Monoisotopic Mass

246.129 g/mol

CAS Registry Number

3388-04-3

IUPAC Name

trimethoxy(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)silane

Traditional Name

trimethoxy(2-{7-oxabicyclo[4.1.0]heptan-3-yl}ethyl)silane

SMILES

CO[Si](CCC1CCC2OC2C1)(OC)OC

InChI Identifier

InChI=1S/C11H22O4Si/c1-12-16(13-2,14-3)7-6-9-4-5-10-11(8-9)15-10/h9-11H,4-8H2,1-3H3

InChI Key

DQZNLOXENNXVAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Oxepane
Silyl ether
Organoheterosilane
Oxacycle
Organic metalloid salt
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.85 g/L	ALOGPS
logP	2.54	ALOGPS
logP	1.54	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.53 m³·mol⁻¹	ChemAxon
Polarizability	26.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2190000000-847595d1d3afe4380bb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-2690000000-02933b99f9dbb26f1422	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9500000000-ce66af294da8bf70261b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dj-2790000000-b6ab10ddd126b03d7986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-2790000000-e113029f8b900b81708b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0089-5910000000-a113c5a288a31c62742c	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

18819

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]- (CHEM011890)

Structure for CHEM011890: 7-Oxabicyclo[4.1.0]heptane, 3-[2-(trimethoxysilyl)ethyl]-