Prohexadione-calcium (CHEM002865)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (3)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:53 UTC
Update Date2016-11-09 01:08:59 UTC
Accession NumberCHEM002865
Identification
Common NameProhexadione-calcium
ClassSmall Molecule
DescriptionProhexadione-calcium is a plant growth regulator that inhibits gibberellin metabolism. It is frequently used as a growth-retardant compound for apples. Prohexidione-calcium is known to reduce terminal growth by inhibiting 2-oxoglutarate-dependent dioxygenases, which are involved in the formation of growth-specific gibberellins (e.g., the conversion of GA20 to GA1), a group of plant hormones that are primarily responsible for regulation of shoot elongation in apple trees. In addition, it is also known that prohexadione-calcium interferes with ethylene biosynthesis and flavonoid metabolism, which can influence other responses in the plant.
Contaminant Sources
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Industrial/Workplace Toxin
  • Plant Growth Regulator
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H22CaO10
Average Molecular Mass462.461 g/mol
Monoisotopic Mass462.084 g/mol
CAS Registry Number127277-53-6
IUPAC Namecalcium bis(3,5-dioxo-4-propanoylcyclohexane-1-carboxylate)
Traditional Namecalcium bis(3,5-dioxo-4-propanoylcyclohexane-1-carboxylate)
SMILES[Ca++].CCC(=O)C1C(=O)CC(CC1=O)C([O-])=O.CCC(=O)C1C(=O)CC(CC1=O)C([O-])=O
InChI IdentifierInChI=1S/2C10H12O5.Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h2*5,9H,2-4H2,1H3,(H,14,15);/q;;+2/p-2
InChI KeySAZAPFZGSHYFGB-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-diketones
Alternative Parents
Substituents
  • 1,3-diketone
  • Cyclic ketone
  • Ketone
  • Carboxylic acid salt
  • Organic calcium salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP2.18ALOGPS
logP0.81ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.34 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.49 m³·mol⁻¹ChemAxon
Polarizability19.89 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
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 ID9868965
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available