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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:11:42 UTC
Update Date2019-07-23 07:19:18 UTC
HMDB IDHMDB0062766
Secondary Accession Numbers
  • HMDB62766
Metabolite Identification
Common Name4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol
Description4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol, also known as 2-Hydroxyatrazine, is classified as a member of the 1,3,5-triazines. 1,3,5-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5. 4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol is considered to be practically insoluble (in water) and relatively neutral
Structure
Data?1563866358
Synonyms
ValueSource
2-HydroxyatrazineChEBI
4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazineChEBI
4-(Ethylamino)-6-(isopropylamino)-S-triazin-2-olChEBI
HydroxyatrazineChEBI
HydroxydechloroatrazineChEBI
2-Hydroxy-4-(ethylamino)-6-(isopropylamino)-S-triazineMeSH, HMDB
Chemical FormulaC8H15N5O
Average Molecular Weight197.242
Monoisotopic Molecular Weight197.127660123
IUPAC Name4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
Traditional Name2-hydroxyatrazine
CAS Registry Number2163-68-0
SMILES
CCNC1=NC(O)=NC(NC(C)C)=N1
InChI Identifier
InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
InChI KeyNFMIMWNQWAWNDW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct Parent1,3,5-triazines
Alternative Parents
Substituents
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.3 g/lALOGPS
LogP1.69ALOGPS
Predicted Properties
PropertyValueSource
logP1.69ALOGPS
logP1.66ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.16ChemAxon
pKa (Strongest Basic)2.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.96 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.64 m³·mol⁻¹ChemAxon
Polarizability21.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-004m-2943000000-f86dd89ef589f060ad0eSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udm-2930000000-8fa3fa69447a2c00d24dSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f92-4911000000-8039b9febfa07df1dfefSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0h01-3922000000-a58f80dde976cf3482c9Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-004j-3923000000-ed37bdcf5878b9e30d53Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-2922000000-10a0c4b3ca7b9eeb0838Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-004m-2943000000-f86dd89ef589f060ad0eSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udm-2930000000-8fa3fa69447a2c00d24dSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f92-4911000000-8039b9febfa07df1dfefSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0h01-3922000000-a58f80dde976cf3482c9Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-004j-3923000000-ed37bdcf5878b9e30d53Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-2922000000-10a0c4b3ca7b9eeb0838Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-2900000000-903284e84125f00053d8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-6690000000-8911135342137aee542aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0ugj-1900000000-8d2e6e8781fe4a7b85daSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-64549c9ec8345bb7a127Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-d5fc17522bb51634b00aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-1900000000-2c17872516cbb4cbc6a9Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-9400000000-38769d704f2257c02159Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-9000000000-e7765ef155a6a4fa242eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-9000000000-c9e81ee7f894941ffb45Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-552a7fe608d77210215aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-1097b3bf9a60833d8bcbSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-2900000000-f2e8a75d0e206d470b04Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-9000000000-7831840bb336d6ae8426Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-0900000000-29939040c55a2bee838fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0002-2900000000-e28621caad476d6a130dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-01q9-9600000000-725e3ff10b6c5f931c5dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-001i-9000000000-bd26a04c67cde316f853Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-00lr-9000000000-46b54316c345acb7ffb6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0002-0900000000-7870788ac0e256c80d32Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0900000000-f7a27bfdc07a4e8b2aabSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0900000000-4b34d2720959ef6a5865Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-b3dd761ab88857f9bad0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-cd0ca4bf6cec1caedfb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03du-7900000000-be59cfe827dc3cb3ec67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-2688d8db106dd3eef956Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9300000000-8a8866688fa37778b4baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-d0f3f0169a43e5d83aa9Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC06552
BioCyc IDHYDROXYATRAZINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16553
PDB IDNot Available
ChEBI ID18316
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available