ISDA: 1XC1

ZRC

Structural Complex

Chemical ID: ZRC

IUPAC Name: OXO ZIRCONIUM(IV) CLUSTER

Formal Charge: -17

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: O17 P Zr3

Molecular weight: 576.636

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/H3O4P.13O.3Zr/c1-5(2,3)4;;;;;;;;;;;;;;;;/h(H3,1,2,3,4);;;;;;;;;;;;;;;;/q;;;;9-1;4+1/p-3
InChIKey	InChI	1.03	WBTZCCQRTTWINH-UHFFFAOYSA-K
SMILES_CANONICAL	CACTVS	3.370	[O-][Zr]123([O-])([O-])O[P]4(=O)O[Zr]5([O-])([O-])([O-])(O1)O[Zr]([O-])([O-])([O-])(O4)(O2)[O+]35
SMILES	CACTVS	3.370	[O-][Zr]123([O-])([O-])O[P]4(=O)O[Zr]5([O-])([O-])([O-])(O1)O[Zr]([O-])([O-])([O-])(O4)(O2)[O+]35
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	[O-][Zr]123(OP4(=O)O[Zr]5(O1)([O+]2[Zr](O4)(O3)(O5)([O-])([O-])[O-])([O-])([O-])[O-])([O-])[O-]
SMILES	OpenEye OEToolkits	1.7.2	[O-][Zr]123(OP4(=O)O[Zr]5(O1)([O+]2[Zr](O4)(O3)(O5)([O-])([O-])[O-])([O-])([O-])[O-])([O-])[O-]