Phytic acid (C6H18O24P6): structure, properties and hazards

Names and identifiers

IUPAC name: (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
Synonyms: IP6, inositol hexaphosphate, phytate
+ 37 more
antinutrient, Phytate, (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate, Inositol 1,2,3,4,5,6-hexakisphosphate, RefChem:929237, Fytic acid, Alkalovert, Inositol hexaphosphate, myo-inositol hexakisphosphate, myo-Inositol hexaphosphate, Acide fytique, Acido fitico, Alkovert, Exfoderm, Phytine, Acidum fyticum, myo-Inosistol hexakisphosphate, inositol hexakisphosphate, Dermofeel pa-3, myo-Inositol, hexakis(dihydrogen phosphate), inositolhexaphosphoric acid, Inositol hexaphosphoric acid, myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), CCRIS 4513, InsP6, Phytic Acid Potassium Salt, NSC-269896, Fytic acid [INN], 1D-myo-inositol hexakisphosphate, myo-inositol hexakis(dihydrogen phosphate), inositol-hexaphosphoric acid, 7IGF0S7R8I, INOSITOL, HEXAKIS(DIHYDROGEN PHOSPHATE), myo-, myo-inositol hexaphosphoric acid, CHEBI:17401, D-chiro inositol hexakisphosphate, MFCD00082309
Molecular formula: C₆H₁₈O₂₄P₆
Empirical formula: CH₃O₄P
Molecular weight: 660.04 g/mol
Exact mass: 659.86137
CAS number: 83-86-3
PubChem CID: 890
Canonical SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Isomeric SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI: InChI=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)
InChIKey: IMQLKJBTEOYOSI-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms: 36
Rings: 1
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 1
H-bond donors: 12
H-bond acceptors: 12 computed here · PubChem 24
Rotatable bonds: 12
TPSA (Å²): 400.6 computed here · PubChem 401
Formal charge: 0
XLogP3: -10.3 PubChem
Complexity: 818 PubChem
Stereocenters: 6 definedCIP: C6: S · C7: r · C13: R · C19: S · C25: s · C31: R
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C10.92%
H2.75%
O58.18%
P28.16%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: -3.13 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.17 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.21 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 660.03
log P ≤ 5 (Crippen): -3.13
H-bond donors ≤ 5: 12
H-bond acceptors ≤ 10: 12

Breaks 3 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: AKos Consulting & Solutions, Chem-Space.com Database, LGC Standards.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.