atrazine (PAMDB120231)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120231
Identification
Name: atrazine
Description:A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine
  • 2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine
  • 2-chloro-4-ethylamino-6-isopropylamino-s-triazine
  • 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE
  • 2-ethylamino-4-isopropylamino-6-chloro-s-triazine
  • 6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
  • 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine
  • Atrazine
  • atrazine
Chemical Formula: C8H14N5CL
Average Molecular Weight: 215.685
Monoisotopic Molecular Weight: 215.09378
InChI Key: MXWJVTOOROXGIU-UHFFFAOYSA-N
InChI:InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CAS number: 1912-24-9
IUPAC Name:6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine
Traditional IUPAC Name: atrazine
SMILES:CCNC1(=NC(Cl)=NC(=N1)NC(C)C)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organoheterocyclic compounds
Sub ClassTriazines
Direct Parent Chloro-s-triazines
Alternative Parents
Substituents
  • Chloro-s-triazine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:0
Melting point: 173 °C
Experimental Properties:
PropertyValueReference
Melting Point173 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0347 mg/mL at 26 °CNot Available
LogP2.61Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.36 mg/mLALOGPS
logP2.7ALOGPS
logP2.2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)14.48ChemAxon
pKa (Strongest Basic)3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.73 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.22 m3·mol-1ChemAxon
Polarizability22.58 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
atrazine + Water → Hydrogen ion + hydroxyatrazine + Chloride
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-0uxr-8890000000-b28a10166e9ef8427050View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
METABOLIGHTSMTBLC15930
HMDBHMDB41830
DRUGBANKDB07392
CHEMSPIDER2169
PUBCHEM2256
CHEBI15930
LIGAND-CPDC06551
NCI163046
CAS1912-24-9