ContaminantDB: Hexazinone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (4)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:52 UTC

Update Date

2016-11-09 01:08:58 UTC

Accession Number

CHEM002818

Identification

Common Name

Hexazinone

Class

Small Molecule

Description

Hexazinone is an organic compound that is used as a broad spectrum herbicide. It is a colorless solid. It exhibits some solubility in water but is highly soluble in most organic solvents except alkanes. A member of the triazine class herbicides, it is manufactured by DuPont and sold under the trade name Velpar.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Amine
Herbicide
Industrial/Workplace Toxin
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hexazinone, (14)C-labeled	MeSH
3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione	MeSH
Velpar	MeSH

Chemical Formula

C₁₂H₂₀N₄O₂

Average Molecular Mass

252.313 g/mol

Monoisotopic Mass

252.159 g/mol

CAS Registry Number

51235-04-2

IUPAC Name

3-cyclohexyl-6-(dimethylamino)-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

Traditional Name

hexazinone

SMILES

CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C

InChI Identifier

InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

InChI Key

CAWXEEYDBZRFPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Amino-1,3,5-triazine
Aminotriazine
Triazinone
N-aliphatic s-triazine
Triazine
1,3,5-triazine
Heteroaromatic compound
Urea
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1,3,5-triazines (CHEBI:5705 )
Triazinone herbicides (C10926 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	116°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.55 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.37	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	2.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.58 m³·mol⁻¹	ChemAxon
Polarizability	27.25 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qi-9670000000-05f85c5dd5cb37cdb58b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-9100000000-c35c096d207aa0bdb2a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-9500000000-6ddb6a46520c8bdab4ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00dr-9000000000-a828305a8015abd02bd8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-2920000000-590c6b47ad23d37cab33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-2920000000-e15394a6a775d4324539	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00di-9100000000-f0f4f0fe92fe51ecaaa1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00di-9400000000-1d13f7bb52eeadbbd5a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0uk9-0890000000-e2b9c07211ff31670436	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-2900000000-6414ce66a23fb23fc047	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-207fa3341b7eed7fef3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0900000000-5154fd56745307d76fe4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00di-3900000000-80fe06a251a316d9cf7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00dr-9000000000-a0ca69815daac43bc130	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0910000000-ddffc2890f5b00031af0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0fk9-0960000000-b8381a9a8a0562ebf8bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00di-0900000000-9cac740336571e4a05e5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-0690000000-92293a024d62d9237194	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-dd2e65ce8f2036a05c93	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-9d12d1dee5ba81d84934	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0900000000-12f73d56cec17726cc41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3290000000-2e51bb4879384a2b1e2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-3590000000-aeef2bfd20b4eb760feb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uea-9500000000-a2446b6bcf43230a09f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1190000000-76574e75da84365da5c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6x-9240000000-ce46250865b8b3a8f515	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-6900000000-98a1cb3b132dc8680039	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

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

Hexazinone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

39965

Kegg Compound ID

C10926

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Hexazinone (CHEM002818)

Structure for CHEM002818: Hexazinone