Magnesium potassium 2-aminobutanedioate--aspartic acid (1/2/2/1)

CAS Number: 3038-76-4

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NC(CC([O-])=O)C([O-])=O.NC(CC([O-])=O)C([O-])=O.NC(CC(O)=O)C(O)=O.[Mg+2].[K+].[K+]

Molecule Information

Mutagenic: high Tumorigenic: none Irritant: none

Formula

K.K.Mg.C4H7NO4.C4H5NO4.C4H5NO4

Molecular Weight

133.103

Drug-likeness

-11.987

CAS

3038-76-4

InChI key

WRKJRDZZDHCZPS-UHFFFAOYSA-J

SMILES

NC(CC([O-])=O)C([O-])=O.NC(CC([O-])=O)C([O-])=O.NC(CC(O)=O)C(O)=O.[Mg+2].[K+].[K+]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

high

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	3038-76-4
Molecule Name	Magnesium potassium 2-aminobutanedioate--aspartic acid (1/2/2/1)
Molecular Formula	K.K.Mg.C4H7NO4.C4H5NO4.C4H5NO4
SMILES	NC(CC([O-])=O)C([O-])=O.NC(CC([O-])=O)C([O-])=O.NC(CC(O)=O)C(O)=O.[Mg+2].[K+].[K+]
InChI	InChI=1S/3C4H7NO4.2K.Mg/c35-2(4(8)9)1-3(6)7;;;/h32H,1,5H2,(H,6,7)(H,8,9);;;/q;;;2*+1;+2/p-4
InChI Key	WRKJRDZZDHCZPS-UHFFFAOYSA-J
CanonicalSyTyLFy	52ee2511fbe7b3de
TotalMolweight	497.777
Molecular Weight	133.103
MonoisotopicMass	133.037509
CLogP	-3.813
CLogS	-0.151
H Acceptors	5
H Donors	3
TotalSurfaceArea	96.48
Relative PSA	0.70015
PolarSurfaceArea	100.62
Drug-likeness	-11.987
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.66667
Molecula Flexibility	0.80705
Molecular Complexity	0.62123
Fragments	6
Non HAtoms	9
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	1
Rotatable Bond	3
Sp3Atoms	5
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	2
StereoCon	unknown chirality

Related CAS

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100010-02-4	none	none	none	C14H23NO	221.343	-6.1109	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
100009-92-5	none	none	none	C20H23NO4	341.406	4.6216	ChemrytIQ
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
10000-20-1	none	low	high	C12H32N2Si2	260.572	-64.51	ChemrytIQ
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100-67-4	none	none	none	K.C6H5O	93.1047	-2.2548	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
1000018-06-3	none	none	none	C8H8N3Br	226.077	0.34749	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
100-62-9	low	none	none	C7H7N	105.14	-1.1924	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ