ContaminantDB: 1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:11:47 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042788

Identification

Common Name

1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione

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

Value	Source
Tris(2,3-dibromopropyl)isocyanurate	MeSH
Tris-(2,3-dibromopropyl)isocyanurate	MeSH

Chemical Formula

C₁₂H₁₅Br₆N₃O₃

Average Molecular Mass

728.694 g/mol

Monoisotopic Mass

722.621 g/mol

CAS Registry Number

52434-90-9

IUPAC Name

tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione

Traditional Name

tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione

SMILES

BrCC(Br)CN1C(=O)N(CC(Br)CBr)C(=O)N(CC(Br)CBr)C1=O

InChI Identifier

InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2

InChI Key

NZUPFZNVGSWLQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Triazinones

Direct Parent

Triazinones

Alternative Parents

Substituents

Triazinone
1,3,5-triazine
Heteroaromatic compound
Urea
Azacycle
Alkyl bromide
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Alkyl halide
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	0.0039 g/L	ALOGPS
logP	4.31	ALOGPS
logP	4.92	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.39 m³·mol⁻¹	ChemAxon
Polarizability	45.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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-0000000900-ade9c4ac482a03e94a45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0h6u-0090430300-0b9ddd9f5608cbbdaf74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-1948421000-426f3474e4c831966bdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000011900-aa354e7e87b1df97362c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1210374900-e37b795778a5c73e3d68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0092100000-24df8b20a89656a111b3	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

103634

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-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione (CHEM042788)

Structure for CHEM042788: 1,3,5-tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione