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Calcium magnesium inositolhexaphosphate

CAT: 0286-C01470-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0286-C01470-01Size:100 g
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CAS Number
3615-82-5
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00082312
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium magnesium salt (1:?:?)

See also: Phytin (annotation moved to).

CAS Number3615-82-5
PubChem CID19234
IUPAC Namecalcium;magnesium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
Molecular FormulaC6H6CaMgO24P6-8
Molecular Weight712.32
Topological Polar Surface Area435
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge-8
Complexity749
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-].[Mg+2].[Ca+2]
InChI
InChI=1S/C6H18O24P6.Ca.Mg/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);;/q;2*+2/p-12
InChIKey
JWJNVODPOMYTLT-UHFFFAOYSA-B
Chemical Structure
2D Structure
2D structure of myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate), calcium magnesium salt (1:?:?)
CAS: 3615-82-5
CID: 19234
Formula: C6H6CaMgO24P6-8
MW: 712.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count6
Exact Mass711.7151056
Monoisotopic Mass711.7151056
Topological Polar Surface Area435 Ų
Heavy Atom Count38
Formal Charge-8
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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