Magnesium ascorbate

CAS Number: 15431-40-0

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[O-]C(C(O[C@@H]1[C@H](CO)O)=O)=C1O.[O-]C(C(O[C@@H]1[C@H](CO)O)=O)=C1O.[Mg+2]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mg.C6H7O6.C6H7O6

Molecular Weight

175.116

Drug-likeness

0.093059

CAS

15431-40-0

InChI key

AIOKQVJVNPDJKA-UHYFBQDZSA-L

SMILES

[O-]C(C(O[C@@H]1[C@H](CO)O)=O)=C1O.[O-]C(C(O[C@@H]1[C@H](CO)O)=O)=C1O.[Mg+2]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	15431-40-0
Molecule Name	Magnesium ascorbate
Molecular Formula	Mg.C6H7O6.C6H7O6
SMILES	[O-]C(C(O[C@@H]1[C@H](CO)O)=O)=C1O.[O-]C(C(O[C@@H]1[C@H](CO)O)=O)=C1O.[Mg+2]
InChI	InChI=1S/2C6H8O6.Mg/c27-1-2(8)5-3(9)4(10)6(11)12-5;/h22,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5-;/m00./s1
InChI Key	AIOKQVJVNPDJKA-UHYFBQDZSA-L
CanonicalSyTyLFy	a0edaf6b41e4cbbc
TotalMolweight	374.536
Molecular Weight	175.116
MonoisotopicMass	175.024265
CLogP	-4.5406
CLogS	-0.349
H Acceptors	6
H Donors	3
TotalSurfaceArea	116.01
Relative PSA	0.66046
PolarSurfaceArea	110.05
Drug-likeness	0.093059
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.58333
Molecula Flexibility	0.40905
Molecular Complexity	0.74811
Fragments	3
Non HAtoms	12
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	2
Rotatable Bond	2
Rings Closures	1
Small Rings	1
Sp3Atoms	8
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
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100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
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100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
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100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
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1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
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1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
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