Structural Complex
Chemical ID: CN1
IUPAC Name: OXO-IRON CLUSTER 2
Formal Charge: ?
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: Fe3 H8 O12
Molecular weight: 367.591
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 2-$l^{1}-oxidanyl-2,2,4,4,4,6,6,6-octakis(oxidanyl)-1,3,5-trioxa-2$l^{5},4$l^{5},6$l^{5}-triferracyclohexane
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/3Fe.9H2O.3O/h;;;9*1H2;;;/q3*+3;;;;;;;;;;;;/p-9
InChIKey InChI 1.06 UHAIIGCMEOEWPG-UHFFFAOYSA-E
SMILES_CANONICAL CACTVS 3.385 O.O[Fe]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1
SMILES CACTVS 3.385 O.O[Fe]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 O[Fe]1(O[Fe](O[Fe](O1)(O)(O)[O])(O)(O)O)(O)O
SMILES OpenEye OEToolkits 3.1.0.0 O[Fe]1(O[Fe](O[Fe](O1)(O)(O)[O])(O)(O)O)(O)O
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