deethylsimazine (PAMDB120155)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120155
Identification
Name: deethylsimazine
Description:A diamino-1,3,5-triazine that is N-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-amino-4-chloro-6-(ethylamino)-s-triazine
  • 2-amino-4-chloro-6-ethylamino-s-triazine
  • 2-chloro-4-amino-6-ethylamino-s-triazine
  • 6-deisopropylatrazine
  • amino-2-chloro-6-ethylamino-s-triazine
  • Deisopropylatrazine
Chemical Formula: C5H8N5CL
Average Molecular Weight: 173.605
Monoisotopic Molecular Weight: 173.04683
InChI Key: IVENSCMCQBJAKW-UHFFFAOYSA-N
InChI:InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CAS number: Not Available
IUPAC Name:6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine
Traditional IUPAC Name: Not Available
SMILES:CCNC1(N=C(N=C(N=1)N)Cl)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Triazines
Sub ClassAminotriazines
Direct Parent 1,3,5-triazine-2,4-diamines
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
  • Chloro-s-triazine
  • Halo-s-triazine
  • Secondary aliphatic/aromatic amine
  • N-aliphatic s-triazine
  • Aryl chloride
  • Aryl halide
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • diamino-1,3,5-triazine, chloro-1,3,5-triazine (CHEBI:27399)
  • a small molecule (CPD-805)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight173.604 g/molPubChem
XLogP31.1 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count5 PubChem
Rotatable Bond Count2 PubChem
Exact Mass173.047 g/molPubChem
Monoisotopic Mass173.047 g/molPubChem
Topological Polar Surface Area76.7 A^2PubChem
Heavy Atom Count11 PubChem
Formal Charge0 PubChem
Complexity121 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
NIST Number1005599 PubChem
Collision Energy0 PubChem
Precursor m/z174.0541 PubChem
Total Peaks6 PubChem
m/z Top Peak132 PubChem
m/z 2nd Highest146 PubChem
m/z 3rd Highest174 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
deethylsimazine + Water → Hydrogen ion + N-ethylammeline + Chloride
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Acosta EJ, Steffensen MB, Tichy SE, Simanek EE (2004)Removal of atrazine from water using covalent sequestration. Journal of agricultural and food chemistry 52, Pubmed: 14759146
  • Hanioka N, Jinno H, Kitazawa K, Tanaka-Kagawa T, Nishimura T, Ando M, Ogawa K (1998)In vitro biotransformation of atrazine by rat liver microsomal cytochrome P450 enzymes. Chemico-biological interactions 116, Pubmed: 9920461
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
METABOLIGHTSMTBLC27399
CHEMSPIDER13278
PUBCHEM13878
CHEBI27399
LIGAND-CPDC06556