Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)

HCID 24495

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Basic information

CAS: 3615-82-5
Standard SMILES: O=P([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-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIKey: WPEXVRDUEAJUGY-UHFFFAOYSA-B
Molecular formula: C6H6Ca6O24P6
Average molar mass: 888.4 g/mol
Monoisotopic mass: 887.543018

Overview

See also: Phytin (annotation moved to); Calcium Phytate (annotation moved to) ... View More ...

Names & identifiers

Preferred name: Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)
IUPAC: hexacalcium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
English name: PHYTIN
Molecular formula: C6H6Ca6O24P6
Molecular weight: 888.41

Names & synonyms

DTXSID40998952Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)RefChem:1086499DTXCID501425931CALCIUM PHYTATE7776-28-5PhytinCalcium fytate3615-82-5Calcium-magnesium phytatehexacalcium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphateInositol hexaphosphate calcium salt

Show more names

PHYTINECalcium phyticPHYTIN USP/EP/BPhexacalciumphytatePHYTIC ACID CALCIUM SALTINOSITOL HEXAPHOSPHORIC ACID CALCIUM SALT

23183-60-0L1WK0T5S7ZPHYTIC ACID CALCIUMMFCD00082315Calcium (1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)Inositol, hexakis(dihydrogen phosphate), calcium salt (1:6), myo-Myo-inositol, hexakis(dihydrogen phosphate), calcium salt (1:6)Calcium rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)

Database identifiers

CAS: 3615-82-5、7776-28-5
PubChem CID: 24495
DTXSID: DTXSID40998952
UNII: L1WK0T5S7Z
EC Number: 222-798-1
Nikkaji: J326.559E

Properties

Computed structural properties

Topological polar surface area: 435 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 24
Rotatable bonds: 6
Heavy atoms: 42
Formal charge: 0
Complexity: 749

Physicochemical properties

LogP: -8.465 · -8.465 (est)
Substances Added to Food (formerly EAFUS): CALCIUM PHYTATE
FDA UNII: 1 WK0T5S7Z · L1WK0T5S7Z
UNSPSC Code: 12352100 · 12352100
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2
Hazardous Substances Data: 7776 · 7776-28-5(Hazardous Substances Data)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H319 (98.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Informationmyo-Inositol, hexakis(dihydrogen phosphate), calcium magnesium salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesEye Irrit. 2 (98.9%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P261-P305+P351+P338
Hazardous Substances Data: 7776-28-5(Hazardous Substances Data)

Chemistry & industry

Applications

UsesA calcium salt form of phytic acid (P398700), the principal storage form of phosphorus in many plant tissues, especially bran and seeds. It has antioxidant effect as well as neuroprotective effect by chelating iron.

Upstream & downstream products

Upstream raw materials

myo-Inositol, hexakis(dihydrogen phosphate), dodecasodium salt

Suppliers43 total

北京华美互利生物化工010-56205725 · [email protected]

湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Related reactions

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