Record Information
Version1.0
Creation Date2013-04-25 07:56:52 UTC
Update Date2016-11-09 01:08:58 UTC
Accession NumberCHEM002818
Identification
Common NameHexazinone
ClassSmall Molecule
DescriptionHexazinone 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
Thumb
Synonyms
ValueSource
Hexazinone, (14)C-labeledMeSH
3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dioneMeSH
VelparMeSH
Chemical FormulaC12H20N4O2
Average Molecular Mass252.313 g/mol
Monoisotopic Mass252.159 g/mol
CAS Registry Number51235-04-2
IUPAC Name3-cyclohexyl-6-(dimethylamino)-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
Traditional Namehexazinone
SMILESCN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
InChI IdentifierInChI=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 KeyCAWXEEYDBZRFPE-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point116°C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.55 g/LALOGPS
logP1.34ALOGPS
logP1.37ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.58 m³·mol⁻¹ChemAxon
Polarizability27.25 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qi-9670000000-05f85c5dd5cb37cdb58bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-00di-9100000000-c35c096d207aa0bdb2a5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-9500000000-6ddb6a46520c8bdab4abSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-00dr-9000000000-a828305a8015abd02bd8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-2920000000-590c6b47ad23d37cab33Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-2920000000-e15394a6a775d4324539Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-00di-9100000000-f0f4f0fe92fe51ecaaa1Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-9400000000-1d13f7bb52eeadbbd5a5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0uk9-0890000000-e2b9c07211ff31670436Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00di-2900000000-6414ce66a23fb23fc047Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-207fa3341b7eed7fef3cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0900000000-5154fd56745307d76fe4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00di-3900000000-80fe06a251a316d9cf7dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-00dr-9000000000-a0ca69815daac43bc130Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0910000000-ddffc2890f5b00031af0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0fk9-0960000000-b8381a9a8a0562ebf8bbSpectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-00di-0900000000-9cac740336571e4a05e5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0690000000-92293a024d62d9237194Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-dd2e65ce8f2036a05c93Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-9d12d1dee5ba81d84934Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-0900000000-12f73d56cec17726cc41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3290000000-2e51bb4879384a2b1e2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3590000000-aeef2bfd20b4eb760febSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uea-9500000000-a2446b6bcf43230a09f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1190000000-76574e75da84365da5c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-9240000000-ce46250865b8b3a8f515Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-98a1cb3b132dc8680039Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexazinone
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID39965
Kegg Compound IDC10926
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available