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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:41:37 UTC
Update Date2022-03-07 02:57:12 UTC
HMDB IDHMDB0041830
Secondary Accession Numbers
  • HMDB41830
Metabolite Identification
Common NameAtrazine
Description
Structure
Thumb
Synonyms
Chemical FormulaC8H14ClN5
Average Molecular Weight215.683
Monoisotopic Molecular Weight215.09377318
IUPAC Name6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine
Traditional Nameatrazine
CAS Registry Number1912-24-9
SMILES
CCNC1=NC(Cl)=NC(NC(C)C)=N1
InChI Identifier
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)
InChI KeyMXWJVTOOROXGIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentChloro-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 FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point173 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.035 mg/mL at 26 °CNot Available
LogP2.61Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Baker150.73930932474
[M+H]+Not Available150.739http://allccs.zhulab.cn/database/detail?ID=AllCCS00001961
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB07392
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2169
KEGG Compound IDC06551
BioCyc IDATRAZINE
BiGG IDNot Available
Wikipedia LinkAtrazine
METLIN IDNot Available
PubChem Compound2256
PDB IDNot Available
ChEBI ID15930
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1310621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available