ISDA: 1F1X

FEL

Structural Complex

Chemical ID: FEL

IUPAC Name: HYDRATED FE

Formal Charge: 3

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: Fe H6 O3

Molecular weight: 109.891

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 4

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	triaquairon(3+)
OpenEye OEToolkits	3.1.0.0	tris($l^{3}-oxidanyl)iron(3+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[OH2][Fe+3]([OH2])[OH2]
InChI	InChI	1.06	InChI=1S/Fe.3H2O/h;3*1H2/q+3;;;
InChIKey	InChI	1.06	MSNWSDPPULHLDL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O.O.O.[Fe+3]
SMILES	CACTVS	3.385	O.O.O.[Fe+3]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[OH2][Fe+3]([OH2])[OH2]
SMILES	OpenEye OEToolkits	3.1.0.0	[OH2][Fe+3]([OH2])[OH2]

Chemical Database Mapping

Database	Reference ID
PubChem	4631009,6098946