Showing metabocard for Simazine (BMDB0063634)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-11-08 19:40:12 UTC
Update Date2020-06-04 23:01:27 UTC
BMDB IDBMDB0063634
Secondary Accession Numbers
  • BMDB63634
Metabolite Identification
Common NameSimazine
DescriptionSimazine, also known as gesatop or princep, 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. Based on a literature review a significant number of articles have been published on Simazine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,4-Bis(ethylamino)-6-chloro-1,3,5-triazineChEBI
2,4-Bis(ethylamino)-6-chloro-S-triazineChEBI
2-Chloro-4,6-bis(ethylamino)-1,3,5-triazineChEBI
2-Chloro-4,6-bis(ethylamino)-S-triazineChEBI
6-Chloro-N,n'-diethyl-[1,3,5]triazin-2,4-diamineChEBI
6-Chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamineChEBI
GesatopChEBI
PrincepChEBI
SimanexChEBI
Herbazin-50MeSH
Herbazin 50MeSH
Herbazin50MeSH
Chemical FormulaC7H12ClN5
Average Molecular Weight201.657
Monoisotopic Molecular Weight201.078123116
IUPAC NameN-[6-chloro-4-(ethylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine
Traditional NameN-[4-chloro-6-(ethylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]ethanamine
CAS Registry Number122-34-9
SMILES
CCN=C1NC(Cl)=NC(N1)=NCC
InChI Identifier
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChI KeyODCWYMIRDDJXKW-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
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.28ALOGPS
logP1.34ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.23 m³·mol⁻¹ChemAxon
Polarizability20.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-6910000000-6f6b1db95e5cccd40b3fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0ul0-2940000000-30748c0e2f5b82122f7fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0udi-0090000000-3e6023b6250decbed346View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0fk9-0930000000-8466abb0e5695be2230cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0fk9-0940000000-494887c450be4e0bfdebView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0ul0-3930000000-c0c85fd651a37dad8931View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0gb9-9300000000-0b08d00c2d7364671fffView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0v4j-9600000000-57b2139a668014996ab0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-00di-0900000000-9919aee0cbe7d1711f5fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0002-0900000000-6bf03adbaeef3e6ff012View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0udi-0590000000-e8d76becfcf4abb9b434View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0udi-0090000000-e04c3b23b2c44d0cd2e9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 80V, Positivesplash10-0udi-4900000000-36e642f3a70c9c883515View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0fl0-0910000000-cbb03ebba1105d912842View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0ul0-3920000000-c6dbff95726e49eb75a0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0002-0900000000-26f2121606fb90189a41View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-0920000000-0c6930de734cdd1d492aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0590000000-554571e4ddb17bb31bc0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0v5a-7900000000-3e5ae9cb5c0f037f4a14View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0udi-0590000000-06c08d64ab959b2d694fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0290000000-7af8d2aec614ed62e696View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-2950000000-2e6e03117a62e4f44059View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-eafdd57a078143a4732fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-2930000000-13f0420da11a492b7f7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ukc-9840000000-51df93e4d6d15aa43ab6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900000000-cd303711ba1aab711ad2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0udu-9620000000-8505155b2e594b1bb091View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified<=0.00992 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0258294
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5027
KEGG Compound IDC11172
BioCyc IDCPD-9355
BiGG IDNot Available
Wikipedia LinkSimazine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27496
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tekel' J, Farkas P, Schultzova K, Kovacicova J, Szokolay A: Analysis of triazine herbicides residues in butter and pasteurized milk. Z Lebensm Unters Forsch. 1988 Apr;186(4):319-22. [PubMed:3381593 ]