Uniconizole-P (CHEM008088)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:37:47 UTC
Update Date2016-11-09 01:13:43 UTC
Accession NumberCHEM008088
Identification
Common NameUniconizole-P
ClassSmall Molecule
DescriptionA (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P.
Contaminant Sources
  • My Exposome Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(AlphaSS,betae)-beta-[(4-chlorophenyl)methylene]-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolChEBI
(S)-(+)-UniconazoleChEBI
(S)-UniconazoleChEBI
LomicaChEBI
(AlphaSS,betae)-b-[(4-chlorophenyl)methylene]-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolGenerator
(AlphaSS,betae)-β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolGenerator
(S)-e-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazole-1-yl)penten-3-olMeSH
Uniconazole-PMeSH
Chemical FormulaC15H18ClN3O
Average Molecular Mass291.780 g/mol
Monoisotopic Mass291.114 g/mol
CAS Registry Number83657-17-4
IUPAC Name(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
Traditional Name(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILES[H]\C(=C(/N1C=NC=N1)[C@@]([H])(O)C(C)(C)C)C1=CC=C(Cl)C=C1
InChI IdentifierInChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1
InChI KeyYNWVFADWVLCOPU-MAUPQMMJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organohalogen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.07 g/LALOGPS
logP3.65ALOGPS
logP3.13ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.68ChemAxon
pKa (Strongest Basic)1.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.94 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.58 m³·mol⁻¹ChemAxon
Polarizability30.43 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-c9c4c28887fe02fe2e69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-4090000000-b6ed44b5e791189765e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9120000000-4e57eaa8c6be1a5893b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2090000000-c492da33614fae53811aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-8090000000-3ad3ab224ecec2e939d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-ff66b2d3807823be1d8bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID81785
PubChem Compound ID6436639
Kegg Compound IDC18494
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11542470
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15695465
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16519290
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18666948
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21545802
6.