6ZJ

Iron(III) dicitrate

Created:2016-08-01
Last modified:  2017-01-25

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count40
Aromatic Bond Count0
2D diagram of 6ZJ

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Chemical Component Summary

NameIron(III) dicitrate
Systematic Name (OpenEye OEToolkits)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
FormulaC12 H10 Fe O14
Molecular Weight434.044
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O
SMILESOpenEye OEToolkits2.0.5C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O
Canonical SMILESCACTVS3.385 OC12CC(=O)O[Fe]34(OC(=O)C1)(OC(=O)CC(O)(CC(=O)O3)C(=O)O4)OC2=O
Canonical SMILESOpenEye OEToolkits2.0.5 C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O
InChIInChI1.03 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
InChIKeyInChI1.03 YCCUWICGCBVPEB-UHFFFAOYSA-H

Related Resource References

Resource NameReference
PubChem 87100083