ContaminantDB: Hexahydro-1,3,5-tris(3-methoxypropyl)-1,3,5-triazine

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:51:44 UTC

Update Date

2016-11-09 01:14:32 UTC

Accession Number

CHEM012219

Identification

Common Name

Hexahydro-1,3,5-tris(3-methoxypropyl)-1,3,5-triazine

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₅H₃₃N₃O₃

Average Molecular Mass

303.447 g/mol

Monoisotopic Mass

303.252 g/mol

CAS Registry Number

3960-05-2

IUPAC Name

1,3,5-tris(3-methoxypropyl)-1,3,5-triazinane

Traditional Name

1,3,5-tris(3-methoxypropyl)-1,3,5-triazinane

SMILES

COCCCN1CN(CCCOC)CN(CCCOC)C1

InChI Identifier

InChI=1S/C15H33N3O3/c1-19-10-4-7-16-13-17(8-5-11-20-2)15-18(14-16)9-6-12-21-3/h4-15H2,1-3H3

InChI Key

BYWNSSMFBBZKMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazinanes

Sub Class

1,3,5-triazinanes

Direct Parent

1,3,5-triazinanes

Alternative Parents

Substituents

1,3,5-triazinane
Azacycle
Ether
Dialkyl ether
Aminal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	13.6 g/L	ALOGPS
logP	0.49	ALOGPS
logP	0.43	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	5.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	86.21 m³·mol⁻¹	ChemAxon
Polarizability	37.61 Å³	ChemAxon
Number of Rings	1	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	splash10-0udi-0049000000-388cb81a8fa5360535eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fkc-2192000000-440b6dcc00cdf606b43c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-6940000000-3e7b9f552b86fde72dd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0019000000-6106f4d3c4714d412758	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-1294000000-e230076dce711ff68b78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0940000000-a6e22184fcbb151a6137	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

77574

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

Hexahydro-1,3,5-tris(3-methoxypropyl)-1,3,5-triazine (CHEM012219)

Structure for CHEM012219: Hexahydro-1,3,5-tris(3-methoxypropyl)-1,3,5-triazine