PHYTIC ACID

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 7IGF0S7R8I
EPA CompTox DTXSID40889331

Structure

InChI Key IMQLKJBTEOYOSI-GPIVLXJGSA-N
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
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)/t1-,2-,3-,4+,5-,6-

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H18O24P6
Molecular Weight 660.03
AlogP -3.13
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 12.0
Polar Surface Area 400.56
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEBI 17401
ChEMBL CHEMBL1233511
DrugBank DB14981
DrugCentral 3465
FDA SRS 7IGF0S7R8I
KEGG C01204
PDB IHP
SureChEMBL SCHEMBL19249
ZINC ZINC000169289809
CONTENTS