Showing metabocard for Prometryn (BMDB0063633)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-11-08 19:40:07 UTC
Update Date2020-06-04 23:01:12 UTC
BMDB IDBMDB0063633
Secondary Accession Numbers
  • BMDB63633
Metabolite Identification
Common NamePrometryn
DescriptionPrometryn is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Methylthio)-4,6-bis(isopropylamino)-S-triazineChEBI
N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamineChEBI
N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamineChEBI
PrometryneChEBI
Gesaguard 50MeSH
50, GesaguardMeSH
Chemical FormulaC10H19N5S
Average Molecular Weight241.356
Monoisotopic Molecular Weight241.136116323
IUPAC NameN-[4-(methylsulfanyl)-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine
Traditional NameN-[4-(isopropylimino)-6-(methylsulfanyl)-3,5-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine
CAS Registry Number7287-19-6
SMILES
CSC1=NC(NC(N1)=NC(C)C)=NC(C)C
InChI Identifier
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
InChI KeyAAEVYOVXGOFMJO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentMethylthio-s-triazines
Alternative Parents
Substituents
  • Methylthio-s-triazine
  • 2,4-diamine-s-triazine
  • Alkyl-2-thio-s-triazine
  • Aryl thioether
  • Amino-1,3,5-triazine
  • Aminotriazine
  • Secondary aliphatic/aromatic amine
  • Alkylarylthioether
  • N-aliphatic s-triazine
  • Heteroaromatic compound
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen 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
logP1.77ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.79ChemAxon
pKa (Strongest Basic)6.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.27 m³·mol⁻¹ChemAxon
Polarizability27.18 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, Positivesplash10-000y-6950000000-96a3018d705b291169acView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0udi-0290000000-bf26c335678f721cba6cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 80V, Positivesplash10-0a4i-2900000000-b02036f70129cabcac55View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-0090000000-2d8117a2bc3a0e8508beView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0k96-0290000000-70771d6bd91beb6c96edView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-1930000000-ac77e19da56eb40503acView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-0pb9-0960000000-83e13e34bcec40913933View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0udi-0290000000-0aea2c6390c520cffab7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-0090000000-f7f4e7ae1ec99d9833b1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0udi-0290000000-2ccc2327871d90ee7c52View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0006-0090000000-db644f7f7d9e9e260a16View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0a4i-3900000000-d7fcf03d89127f4a4700View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9300000000-72558cc9c07c6d253fc9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-066r-8900000000-cceba0065eade9968187View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-066r-8900000000-4f0db0e76a4f88e72d91View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-1930000000-1879a0e9a96288696128View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0k96-0390000000-2be8d9a95bb85fddeb30View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0aor-3900000000-9d306dc26823070a6ae2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 55V, Positivesplash10-0udi-0290000000-706114a823dd644790bdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-2910000000-2c674b7fb5246f96c401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1090000000-6815701ba115a178a975View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1790000000-f44f4d60f4e646d6c661View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9500000000-c0613ff8bd1190580cdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2790000000-99f33e82be7e02e08fdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9210000000-937bfccccafe6d55520dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9800000000-700d34969d6d309c0153View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9650000000-142adcdeed30c354ebdeView in MoNA
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified<=0.0083 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0256805
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4760
KEGG Compound IDC18542
BioCyc IDCPD-9344
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID26276
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 ]