Record Information
Version1.0
Creation Date2016-05-19 02:55:37 UTC
Update Date2016-11-09 01:13:54 UTC
Accession NumberCHEM008950
Identification
Common NameBorazine, 1,3,5-trimethyl-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC3H9B3N3
Average Molecular Mass119.560 g/mol
Monoisotopic Mass120.108 g/mol
CAS Registry Number1004-35-9
IUPAC Nametrimethyl-4,5-dihydro-3H-1λ⁵,3,5,2,4,6-triazatriborinin-4-yl
Traditional Nametrimethyl-4H-1λ⁵,3,5,2,4,6-triazatriborinin-4-yl
SMILESCN1[B]N(C)B=[N](C)=B1
InChI IdentifierInChI=1S/C3H9B3N3/c1-7-4-8(2)6-9(3)5-7/h1-3H3
InChI KeyMAAKAMQHYNNJEP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic metalloid salts. These are organic salt compounds containing a metalloid atom in its ionic form.
KingdomOrganic compounds
Super ClassOrganic salts
ClassOrganic metal salts
Sub ClassOrganic metalloid salts
Direct ParentOrganic metalloid salts
Alternative Parents
Substituents
  • Organic metalloid salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility290 g/LALOGPS
logP-0.62ALOGPS
logP2.74ChemAxon
logS0.38ALOGPS
pKa (Strongest Basic)5.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.16 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.09 m³·mol⁻¹ChemAxon
Polarizability14.67 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6327121
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available