Cucurbita maxima Trysin inhibitor III (CHEM032336)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:19:04 UTC
Update Date2016-11-09 01:19:26 UTC
Accession NumberCHEM032336
Identification
Common NameCucurbita maxima Trysin inhibitor III
ClassSmall Molecule
DescriptionA tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,5,6-Tetrachloro-1,4-benzenediolChEBI
2,3,5,6-TetrachlorohydroquinoneChEBI
Dihydro-p-chloranilChEBI
TeCHChEBI
Tetrachloro-p-benzohydroquinoneChEBI
Tetrachloro-1,4-hydroquinoneMeSH
1,4-TCHQMeSH
Chemical FormulaC6H2Cl4O2
Average Molecular Mass247.880 g/mol
Monoisotopic Mass245.881 g/mol
CAS Registry Number79044-57-8
IUPAC Nametetrachlorobenzene-1,4-diol
Traditional Nametetrachlorohydroquinone
SMILESOC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
InChI KeySTOSPPMGXZPHKP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1,4-dihydroxy-2-halobenzenoids
Direct Parent1,4-dihydroxy-2-halobenzenoids
Alternative Parents
Substituents
  • 1,4-dihydroxy-2-halobenzenoid
  • Chlorohydroquinone
  • 3-halophenol
  • 2-halophenol
  • Hydroquinone
  • 3-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.33 g/LALOGPS
logP4.24ALOGPS
logP3.78ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)5.58ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.24 m³·mol⁻¹ChemAxon
Polarizability19.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1090000000-0d24c25c83860af672fbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-c4ad065b747525c1af82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-8e6c7f79bfc0d5702b1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1090000000-8eb5c0d9560a7925b028Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-46fc5f78ef8f82f73953Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-491a5fb00ab08c8e4acfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-0090000000-abcb4f9b5d243f9ee71dSpectrum
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 IDHMDB0258872
FooDB IDFDB018489
Phenol Explorer IDNot Available
KNApSAcK IDC00007485
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59970
ChEBI ID17042
PubChem Compound IDNot Available
Kegg Compound IDC03434
YMDB IDNot Available
ECMDB IDM2MDB005731
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available