Haloxon (CHEM018841)

Record Information
Version1.0
Creation Date2016-05-22 05:35:06 UTC
Update Date2026-08-19 05:11:02 UTC
Accession NumberCHEM018841
Identification
Common NameHaloxon
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HaloxonMeSH
Phosphoric acid-bis(2-chloroethyl)(3-chloro-4-methyl-7-coumarin)MeSH
EustidilMeSH
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl bis(2-chloroethyl) phosphoric acidGenerator
Chemical FormulaC14H14Cl3O6P
Average Molecular Mass415.580 g/mol
Monoisotopic Mass413.959 g/mol
CAS Registry Number321-55-1
IUPAC Name3-chloro-4-methyl-2-oxo-2H-chromen-7-yl bis(2-chloroethyl) phosphate
Traditional Namehaloxon
SMILESCC1=C(Cl)C(=O)OC2=C1C=CC(OP(=O)(OCCCl)OCCCl)=C2
InChI IdentifierInChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3
InChI KeyKULDXINYXFTXMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Dialkyl phosphate
  • Aryl chloride
  • Aryl halide
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyran
  • Alkyl phosphate
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Alkyl chloride
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Alkyl halide
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.4ALOGPS
logP3.87ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity91.13 m³·mol⁻¹ChemAxon
Polarizability37.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDDB11419
HMDB IDHMDB0253044
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHaloxon
Chemspider ID9082
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References