Phytic acid (CED0002780)

Record Information
Version1.0
Creation Date2016-05-25 02:59:35 UTC
Update Date2026-05-14 19:47:05 UTC
Accession NumberCHEM021149
Identification
Common NamePhytic acid
ClassSmall Molecule
Description
Phytic acid (C6H18O24P6) is a chemical compound used as an industrial chelating agent and a biological antioxidant (PMC12483449, PMC5535845). It also serves as an industrial flame retardant (PMC7023565). Phytic acid belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 660.04 g/mol, Phytic acid is a heavy molecule. The compound is found in or released from 33 recorded sources. Within electrical and electronic equipment, it is associated with antennas, communication cables or conductors, electric switches, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials, among 9 others. In the category of household cleaning and consumer products, it is found in bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and 4 others. Its presence in food, food processing and cookware includes the preparation of malt, the preparation of vinegar, fermentation processes for beer, food preservation, the preparation of wine or sparkling wine, and 3 others. Additionally, it is recorded in building and construction materials such as ceilings, as well as in household items including watch chains.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Myo-inositol hexakisphosphoric acidGenerator
1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphateHMDB
1D-myo-Inositol hexakisphosphateHMDB
D-myo-Inositol 1,2,3,4,5,6-hexakisphosphateHMDB
Inositol 1,2,3,4,5,6-hexakisphosphateHMDB
myo-Inositol 1,2,3,4,5,6-hexakisphosphateHMDB
PhytateHMDB, MeSH
Phytic acidHMDB
Sodium phytateMeSH, HMDB
Calcium phytateMeSH, HMDB
Phytate, calciumMeSH, HMDB
Acid, phyticMeSH, HMDB
Hexakisphosphate, inositolMeSH, HMDB
Inositol hexakisphosphateMeSH, HMDB
Phytate, sodiumMeSH, HMDB
PhytinMeSH, HMDB
Hexaphosphate, inositolMeSH, HMDB
Inositol hexaphosphateMeSH, HMDB
Chemical FormulaC6H18O24P6
Average Molecular Mass660.035 g/mol
Monoisotopic Mass659.861 g/mol
CAS Registry Number83-86-3
IUPAC Name{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Namephytic acid
SMILESOP(O)(=O)OC1C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1OP(O)(O)=O
InChI IdentifierInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChI KeyIMQLKJBTEOYOSI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility13.7 g/LALOGPS
logP0.11ALOGPS
logP-4.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area400.56 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.01 m³·mol⁻¹ChemAxon
Polarizability42.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0002-9011130000-5431c0ee735538ced179Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2000029000-170b59b987d1793da521Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2000029000-2abfcb8b1f82e5ed9d0fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-5000910000-898702e2b03bf951e93bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4000009000-9f6af14cfd403477a602Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000002000-e40f60df66da33ed1adcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-4637889507d0d883c7beNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3131.0Log mg/kg[1800:5600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
577Watch ChainsHousehold itemsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
2 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR3Q8WN95Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureInositol-trisphosphate 3-kinase AP17105Rattus norvegicusPredicted (SEA)0.311397
Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 structureClick to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR3Q14573HumansPredicted (SEA)0.233548
Click to view 3D structureType 1 InsP3 receptor isoform S2P79248Sus scrofaPredicted (SEA)0.311397
Click to view 3D structureInositol 1,4,5-trisphosphate binding proteinQ62688Rattus norvegicusPredicted (SEA)0.311397
Click to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR1P29994Rattus norvegicusPredicted (SEA)0.389246
Click to view 3D structureInositol polyphosphate-5-phosphatase AQ14642HumansPredicted (SEA)0.155698
Click to view 3D structureCytohesin-3P97696Rattus norvegicusPredicted (SEA)0.311397
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)0.0778492
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 structureClick to view 3D structurePhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2O15357HumansPredicted (SEA)0.155698
Click to view 3D structurePhosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2Q6P549Mus musculusPredicted (SEA)0.155698
Type II inositol 1,4,5-trisphosphate 5-phosphatase structureClick to view 3D structureType II inositol 1,4,5-trisphosphate 5-phosphataseP32019HumansPredicted (SEA)0.155698
Click to view 3D structureInositol 1,4,5-trisphosphate-gated calcium channel ITPR1Q14643HumansPredicted (SEA)0.389246
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)950.15
Fructose-bisphosphate aldolase class 2 structureClick to view 3D structureFructose-bisphosphate aldolase class 2P0AB71Escherichia coli (strain K12)Predicted (SEA)0.544945
Click to view 3D structureRibonuclease pancreaticP61823Bos taurusPredicted (SEA)7.39568
Click to view 3D structureTriosephosphate isomeraseP00939Oryctolagus cuniculusPredicted (SEA)0.311397
Click to view 3D structureType IV secretion-like conjugative transfer relaxase protein TraIB1LRJ1Escherichia coli (strain SMS-3-5 / SECEC)Predicted (SEA)0.311397
Click to view 3D structureFructose-bisphosphate aldolase AP00883Oryctolagus cuniculusPredicted (SEA)0.700643
Click to view 3D structure4-hydroxy-3-methylbut-2-enyl diphosphate reductaseO67625Aquifex aeolicus (strain VF5)Predicted (SEA)1.24559
Ribose-5-phosphate isomerase B structureClick to view 3D structureRibose-5-phosphate isomerase BP9WKD7Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)1.63483
Click to view 3D structure6-phosphogluconolactonaseQ9GRG6Trypanosoma bruceiPredicted (SEA)1.63483
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)5.13805
Click to view 3D structureFructose-bisphosphate aldolase, glycosomalP07752Trypanosoma brucei bruceiPredicted (SEA)1.01204
Click to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1P51178HumansPredicted (SEA)6.22794
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0060271
FooDB IDFDB030293
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 ID890
Kegg Compound IDNot Available
YMDB IDYMDB00500
ECMDB IDECMDB03502
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Mitsuhashi Naoto; Ohnishi Miwa; Sekiguchi Yoko; Kwon Yong-Uk; Chang Young-Tae; Chung Sung-Kee; Inoue Yoshinori; Reid Robert J; Yagisawa Hitoshi; Mimura Tetsuro Phytic acid synthesis and vacuolar accumulation in suspension-cultured cells of Catharanthus roseus induced by high concentration of inorganic phosphate and cations. Plant physiology (2005), 138(3), 1607-14.