Structural Complex
Chemical ID: 6ZJ
IUPAC Name: Iron(III) dicitrate
Formal Charge: ?
Type: non-polymer
Physiochemical Descriptor:
Formula: C12 H10 Fe O14
Molecular weight: 434.044
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 14.52 bis(2-hydroxypropane-1,2,3-tricarboxylato-kappa~3~O~1~,O~2~,O~3~)iron
OpenEye OEToolkits 3.1.0.0 5,5'-bis(oxidanyl)-1,1'-spirobi[2,8,9-trioxa-1$l^{6}-ferrabicyclo[3.3.2]decane]-3,3',7,7',10,10'-hexone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1CC2(O)CC(=O)O[Fe]34(OC(=O)CC(O)(CC(=O)O4)C(=O)O3)(O1)OC2=O
InChI InChI 1.06 InChI=1S/2C6H8O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+6/p-6
InChIKey InChI 1.06 YCCUWICGCBVPEB-UHFFFAOYSA-H
SMILES_CANONICAL CACTVS 3.385 OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O
SMILES CACTVS 3.385 OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O
SMILES OpenEye OEToolkits 3.1.0.0 C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O
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