PHYTIC ACID


Synonyms	Alkalovert Dermofeel pa-3 E391 Exfoderm Fytic acid Inositol hexaphosphate Inositol hexaphosphoric acid Inositolhexaphosphoric acid NSC-269896 Phytic acid Phytic acid solution
Status
Molecule Category	UNKNOWN
UNII	7IGF0S7R8I
EPA CompTox	DTXSID40889331


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).