Bromuconazole II (CHEM008353)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:44:28 UTC
Update Date2016-11-09 01:13:47 UTC
Accession NumberCHEM008353
Identification
Common NameBromuconazole II
ClassSmall Molecule
DescriptionA member of the class of oxolanes carrying 1,2,4-triazol-ylmethyl and 2,4-dichlorophenyl substituents at position 2 as well as a bromo substituent at position 4. A foliar applied conazole fungicide for a range of crops including cereals, fruit, vegetables and vines.
Contaminant Sources
  • My Exposome Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-((4-Bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-1H-1,2,4-triazoleChEBI
BromuconazoleMeSH
Chemical FormulaC13H12BrCl2N3O
Average Molecular Mass377.060 g/mol
Monoisotopic Mass374.954 g/mol
CAS Registry Number999010-03-6
IUPAC Name1-{[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole
Traditional Namebromuconazole
SMILESClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1
InChI IdentifierInChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2
InChI KeyHJJVPARKXDDIQD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Aryl chloride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • Tetrahydrofuran
  • 1,2,4-triazole
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organochloride
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Alkyl bromide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen 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 Solubility0.021 g/LALOGPS
logP3.52ALOGPS
logP3.38ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.94 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.85 m³·mol⁻¹ChemAxon
Polarizability31.27 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019000000-8e7f725011531bd9c4e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0039000000-c5fa4287491e083a5ae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9131000000-909d393502d104538f35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9003000000-b7fea2b2755774880fa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9013000000-3d81d491dd8be294efebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-ec93689e9ecf76a3750aSpectrum
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 ID81900
PubChem Compound ID3444
Kegg Compound IDC18704
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17573638
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19517438
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22532344
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23616354
5.