ContaminantDB: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[3-(trimethoxysilyl)propyl]-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:37:15 UTC

Update Date

2016-11-09 01:14:22 UTC

Accession Number

CHEM011344

Identification

Common Name

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[3-(trimethoxysilyl)propyl]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₄₅N₃O₁₂Si₃

Average Molecular Mass

615.855 g/mol

Monoisotopic Mass

615.231 g/mol

CAS Registry Number

26115-70-8

IUPAC Name

tris[3-(trimethoxysilyl)propyl]-1,3,5-triazinane-2,4,6-trione

Traditional Name

tris[3-(trimethoxysilyl)propyl]-1,3,5-triazinane-2,4,6-trione

SMILES

CO[Si](CCCN1C(=O)N(CCC[Si](OC)(OC)OC)C(=O)N(CCC[Si](OC)(OC)OC)C1=O)(OC)OC

InChI Identifier

InChI=1S/C21H45N3O12Si3/c1-28-37(29-2,30-3)16-10-13-22-19(25)23(14-11-17-38(31-4,32-5)33-6)21(27)24(20(22)26)15-12-18-39(34-7,35-8)36-9/h10-18H2,1-9H3

InChI Key

QWOVEJBDMKHZQK-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
Triazinone
Triazine
1,3,5-triazine
Heteroaromatic compound
Urea
Silyl ether
Organoheterosilane
Organoheterocyclic compound
Organic metalloid salt
Azacycle
Organic salt
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.059 g/L	ALOGPS
logP	2.64	ALOGPS
logP	1.35	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	127.88 m³·mol⁻¹	ChemAxon
Polarizability	60.5 Å³	ChemAxon
Number of Rings	1	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	splash10-014i-0000119000-7819c9014bff7c936ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kur-1673985000-b49a39ebcab7132c0944	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0932300000-bf5c07e2c299addb3690	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-2900255000-63acb9ebf495c04e4c36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h90-1602946000-a51e1f2d596ffe6bb92d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0393100000-839abc993415cc77c184	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

117734

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

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[3-(trimethoxysilyl)propyl]- (CHEM011344)

Structure for CHEM011344: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[3-(trimethoxysilyl)propyl]-