Magnesium bis[(2R,3S)-2,3,4-trihydroxybutanoate]

CAS Number: 778571-57-6

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

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mg.C4H7O5.C4H7O5

Molecular Weight

135.095

Drug-likeness

0.38953

CAS

778571-57-6

InChI key

YVJOHOWNFPQSPP-BALCVSAKSA-L

SMILES

[O-]C([C@@H]([C@H](CO)O)O)=O.[O-]C([C@@H]([C@H](CO)O)O)=O.[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	778571-57-6
Molecule Name	Magnesium bis[(2R,3S)-2,3,4-trihydroxybutanoate]
Molecular Formula	Mg.C4H7O5.C4H7O5
SMILES	[O-]C([C@@H]([C@H](CO)O)O)=O.[O-]C([C@@H]([C@H](CO)O)O)=O.[Mg+2]
InChI	InChI=1S/2C4H8O5.Mg/c25-1-2(6)3(7)4(8)9;/h22-3,5-7H,1H2,(H,8,9);/q;;+2/p-2/t2*2-,3+;/m00./s1
InChI Key	YVJOHOWNFPQSPP-BALCVSAKSA-L
CanonicalSyTyLFy	c9b375d37c661d0e
TotalMolweight	294.494
Molecular Weight	135.095
MonoisotopicMass	135.02935
CLogP	-4.4366
CLogS	0.306
H Acceptors	5
H Donors	3
TotalSurfaceArea	96.59
Relative PSA	0.68972
PolarSurfaceArea	100.82
Drug-likeness	0.38953
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecula Flexibility	0.66021
Molecular Complexity	0.67701
Fragments	3
Non HAtoms	9
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	2
Rotatable Bond	3
Sp3Atoms	7
AcidicOxygens	1
StereoCon	this enantiomer

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
1000017-97-9	none	none	none	C10H11N3O2	205.216	-1.3937	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
10003-67-5	none	none	none	C33H62O6	554.849	-22.973	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ