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Reference substances

Reference substances

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General information

Inventory

EC number:
200-529-9
EC name:
Sodium calcium edetate
CAS number:
62-33-9

No inventory information available

Reference substance information

IUPAC name:
calcium disodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate

CAS information

CAS number:
62-33-9

Molecular and structural information

Molecular formula:
C10H12CaN2Na2O8
Molecular weight:
374.27
SMILES notation:
[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
InChl:
InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4 AuxInfo=1/1/N:19,20,15,17,16,18,3,2,4,1,5,6,7,11,10,12,9,14,8,13;21;22;23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);;;/gE:(1,2,3,4);;;/rA:23CCCCNNO-O-O-O-OOOOCCCCCCCa+2Na+Na+/rB:;;;;;s3;s1;s4;s2;d3;d2;d1;d4;s3s5;s4s6;s2s5;s1s6;s5;s6s19;;;;/rC:2.7242,-2.2701,0;-2.667,-2.2701,0;-2.5603,2.0106,0;2.5198,2.0106,0;-1.201,-.3165,0;1.2236,-.2719,0;-3.9543,2.7391,0;1.2236,-2.7321,0;3.8971,2.7214,0;-1.2187,-2.7321,0;-1.2631,2.8457,0;-3.9543,-3.1762,0;3.9592,-3.2828,0;1.3302,2.7835,0;-2.5603,.4833,0;2.5198,.4833,0;-2.667,-.6893,0;2.7242,-.6893,0;-.7843,1.1764,0;.7083,1.1764,0;8.3592,0,0;0,-6.3628,0;1.87,-6.3628,0;
Structural formula:
Chemical structure