Phytic acid

C6H18O24P6CAS 83-86-3660.03 g/mol

Open in Covalent MOL file
OPHOOHOOPOHOOHOPOHOOHOPOOHHOOPOOHHOOPOOHHO
Phosphate

Properties

Molecular formula
C6H18O24P6
Molar mass
660.03 g/mol
Exact mass
659.8614 Da
Melting point
below 25 °C
logP
-3.13Crippen estimate
Polar surface area
400.6 Ų
H-bond donors / acceptors
12 / 12
Rotatable bonds
12
Stereocentres
S, R, r, S, R, sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
83-86-3
SMILES
O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIKey
IMQLKJBTEOYOSI-GPIVLXJGNA-N
InChI
InChI=1/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)/t1-,2-,3-,4+,5-,6-

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Names and synonyms

22 names · show all
  • Myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate)
  • Inositol, hexakis(dihydrogen phosphate), myo-
  • Myo-Inositol, hexakis(dihydrogen phosphate)
  • Fytic acid
  • Myo-Inositol hexaphosphate
  • Inositol hexakis(phosphate)
  • Inositol hexaphosphate
  • Alkalovert
  • Myo-Inositol hexakis(phosphate)
  • IP6
  • meso-Inositol hexaphosphate
  • Inositol 1,2,3,4,5,6-hexakisphosphate
  • Phyliance
  • InsP6
  • Exfoderm forte
  • Exfoderm
  • WHL
  • WHL (depressant)
  • RP 3000
  • RP 3000 (rust inhibitor)
  • Dermofeel PA 3
  • IP 6J

Work with Phytic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phytin3615-82-5Salt Sodium phytate14306-25-3Salt Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate129832-03-7Salt, stereoisomer

Similar compounds

Pyrophosphoric acid2466-09-350 % similar Phosphorylethanolamine1071-23-435 % similar Copper pyrophosphate10102-90-633 % similar Disodium pyrophosphate7758-16-933 % similar O-Phospho-DL-serine17885-08-430 % similar Phosphoserine407-41-030 % similar Manganese violet10101-66-330 % similar Lauryl phosphate2627-35-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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