Magnesium 2-hydroxypropane-1,2,3-tricarboxylate--water (3/2/9)

CAS Number: 153531-96-5

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

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Mg.Mg.Mg.C6H5O7.C6H5O7.H2O.H2O.H2O.H2O.H2O.H2O.H2O.H2O.H2O

Molecular Weight

189.099

Drug-likeness

2.5806

CAS

153531-96-5

InChI key

IYQJAGXFXWIEJE-UHFFFAOYSA-H

SMILES

[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.O.O.O.O.O.O.O.O.O.[Mg+2].[Mg+2].[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	153531-96-5
Molecule Name	Magnesium 2-hydroxypropane-1,2,3-tricarboxylate--water (3/2/9)
Molecular Formula	Mg.Mg.Mg.C6H5O7.C6H5O7.H2O.H2O.H2O.H2O.H2O.H2O.H2O.H2O.H2O
SMILES	[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.O.O.O.O.O.O.O.O.O.[Mg+2].[Mg+2].[Mg+2]
InChI	InChI=1S/2C6H8O7.3Mg.9H2O/c27-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;;/h213H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;91H2/q;;3+2;;;;;;;;;/p-6
InChI Key	IYQJAGXFXWIEJE-UHFFFAOYSA-H
CanonicalSyTyLFy	830a82bb9f29d9cd
TotalMolweight	613.246
Molecular Weight	189.099
MonoisotopicMass	189.00353
CLogP	-8.3577
CLogS	0.071
H Acceptors	7
H Donors	1
TotalSurfaceArea	133.62
Relative PSA	0.71142
PolarSurfaceArea	140.62
Drug-likeness	2.5806
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.53846
Molecula Flexibility	0.88875
Molecular Complexity	0.57762
Fragments	14
Non HAtoms	13
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Sp3Atoms	7
Symmetricatoms	4
AcidicOxygens	3

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100-66-3	high	none	high	C7H8O	108.14	-2.0846	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
10003-69-7	none	none	none	C10H14O8S4	390.477	0.2775	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100005-68-3	none	none	none	C13H12O4	232.234	-4.9451	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ