Record Information
Version1.0
Creation Date2016-05-22 04:16:11 UTC
Update Date2016-11-09 01:15:34 UTC
Accession NumberCHEM017356
Identification
Common NameHymexazol
ClassSmall Molecule
DescriptionA member of the class of isoxazoles carrying hydroxy and methyl substituents at positions 3 and 5 respectively. It is used worldwide as a systemic soil and seed fungicide for the control of diseases caused by Fusarium, Aphanomyces, Pythium, and Corticium spp. in rice, sugarbeet, fodderbeet, vegetables, cucurbits, and ornamentals.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
3-Hydroxy-5-methylisoxazoleChEBI
5-Methyl-3(2H)-isoxazoloneChEBI
5-Methyl-3-hydroxyisoxazoleChEBI
5-Methylisoxazol-3-olChEBI
F 319ChEBI
F-319ChEBI
HydroxyisoxazoleChEBI
HymexazoleChEBI
NSC 217971ChEBI
SF-6505ChEBI
Bucide calciumMeSH
Bucide monosodiumMeSH
Bucide potassiumMeSH
BucideMeSH
Chemical FormulaC4H5NO2
Average Molecular Mass99.089 g/mol
Monoisotopic Mass99.032 g/mol
CAS Registry Number10004-44-1
IUPAC Name5-methyl-1,2-oxazol-3-ol
Traditional Name3-hydroxy-5-methylisoxazole
SMILESCC1=CC(O)=NO1
InChI IdentifierInChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
InChI KeyKGVPNLBXJKTABS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassIsoxazoles
Direct ParentIsoxazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Isoxazole
  • Lactam
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility42.2 g/LALOGPS
logP0.54ALOGPS
logP0.83ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)5.31ChemAxon
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.94 m³·mol⁻¹ChemAxon
Polarizability9.17 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-1d84afd8443752800a27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-da4fddd614aa1baed07fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-865b204061e62cf1f856Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-cfdb2fdaf779a7a3d716Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-d217d1605abe41d584b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-9f05a9afcd5a0119f14eSpectrum
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 ID5827
PubChem Compound ID24781
Kegg Compound IDC11103
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21959994
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22307860