Record Information
Version1.0
Creation Date2016-05-19 02:36:32 UTC
Update Date2016-11-09 01:13:43 UTC
Accession NumberCHEM008047
Identification
Common NameDrazoxolon
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H8ClN3O2
Average Molecular Mass237.640 g/mol
Monoisotopic Mass237.031 g/mol
CAS Registry Number5707-69-7
IUPAC Name(4Z)-4-[2-(2-chlorophenyl)hydrazin-1-ylidene]-3-methyl-4,5-dihydro-1,2-oxazol-5-one
Traditional Namedrazoxolon
SMILESCC1=NOC(=O)\C1=N/NC1=CC=CC=C1Cl
InChI IdentifierInChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3/b13-9-
InChI KeyOOTHTARUZHONSW-LCYFTJDESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Isoxazolinone
  • Isoxazoline
  • Oximester
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Hydrazone
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic salt
  • 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 Solubility0.2 g/LALOGPS
logP2.86ALOGPS
logP3.68ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)2.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.21 m³·mol⁻¹ChemAxon
Polarizability22.06 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, Positivesplash10-000l-0890000000-075c4945ad1a53cc90e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003i-2950000000-cc5fe901104016318e32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1900000000-943e6e6f2649675104f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0290000000-c12d93c8851059bdddb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-2940000000-d738ac881eb897e92211Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-4423798d53e8983ce83bSpectrum
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 IDNot Available
PubChem Compound ID9570206
Kegg Compound IDC18929
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available