ISDA: 1R1N

Structural Complex

Chemical ID: CNB

IUPAC Name: OXO-IRON CLUSTER 1

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: Fe3 H8 O11

Molecular weight: 351.592

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.5.0	2,2,2,4,4,4,6,6-octahydroxy-1,3,5-trioxa-2$l^{5},4$l^{5},6$l^{4}-triferracyclohexane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.341	O[Fe@@]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1
SMILES	CACTVS	3.341	O[Fe]1(O)O[Fe](O)(O)(O)O[Fe](O)(O)(O)O1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O
SMILES	OpenEye OEToolkits	1.5.0	O[Fe]1(O[Fe](O[Fe](O1)(O)(O)O)(O)(O)O)O
InChI	InChI	1.03	InChI=1S/3Fe.8H2O.3O/h;;;81H2;;;/q+2;2+3;;;;;;;;;;;/p-8
InChIKey	InChI	1.03	HGBUJFYYDTXMPV-UHFFFAOYSA-F