ContaminantDB: butan-2-one O,O',O'',O'''-silanetetrayltetraoxime

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:20:55 UTC

Update Date

2016-11-09 01:23:21 UTC

Accession Number

CHEM045492

Identification

Common Name

butan-2-one O,O',O'',O'''-silanetetrayltetraoxime

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₆H₃₂N₄O₄Si

Average Molecular Mass

372.541 g/mol

Monoisotopic Mass

372.219 g/mol

CAS Registry Number

34206-40-1

IUPAC Name

tetrakis[(E)-(butan-2-ylidene)amino] silicate

Traditional Name

tetrakis[(E)-butan-2-ylideneamino] silicate

SMILES

CC\C(C)=N\O[Si](O\N=C(/C)CC)(O\N=C(/C)CC)O\N=C(/C)CC

InChI Identifier

InChI=1S/C16H32N4O4Si/c1-9-13(5)17-21-25(22-18-14(6)10-2,23-19-15(7)11-3)24-20-16(8)12-4/h9-12H2,1-8H3/b17-13+,18-14+,19-15+,20-16+

InChI Key

INETXKGLHYNTHK-AQWWNALJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic oxoanionic compounds. These are organic compounds containing an oxoanion.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Not Available

Direct Parent

Organic oxoanionic compounds

Alternative Parents

Substituents

Organic silicate
Organic metalloid salt
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.017 g/L	ALOGPS
logP	4.64	ALOGPS
logP	6.65	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	3.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	93.72 m³·mol⁻¹	ChemAxon
Polarizability	40.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-00di-4009000000-86f68254cec039c4c8c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9001000000-7190871d881551f3054f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-9f64da9f2fa8f4e84432	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9015000000-1e797237a4f20dbe6f25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9011000000-8933e3125ed121bc36f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9022000000-6d99f32883ff5314051d	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

9604901

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

butan-2-one O,O',O'',O'''-silanetetrayltetraoxime (CHEM045492)

Structure for CHEM045492: butan-2-one O,O',O'',O'''-silanetetrayltetraoxime