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334024-15-6 molecular structure
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iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate hydrate

ChemBase ID: 295157
Molecular Formular: C6H7FeO8
Molecular Mass: 262.95998
Monoisotopic Mass: 262.94902968
SMILES and InChIs

SMILES:
OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].[Fe+3].O
Canonical SMILES:
[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.[Fe+3]
InChI:
InChI=1S/C6H8O7.Fe.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H2/q;+3;/p-3
InChIKey:
AJVRSHNXSHMMCH-UHFFFAOYSA-K

Cite this record

CBID:295157 http://www.chembase.cn/molecule-295157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate hydrate
IUPAC Traditional name
iron(3+) ion citrate hydrate
Synonyms
Citric acid iron(III) salt
Ferric citrate
Iron(III) citrate hydrate
柠檬酸铁(III)水合物
CAS Number
334024-15-6
EC Number
222-536-6
MDL Number
MFCD00149617
PubChem SID
180680688
PubChem CID
22178220

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 22178220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 68.1352 cm3 Polarizability 14.119506 Å3
Polar Surface Area 140.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Light Sensitive expand Show data source
TSCA Listed
expand Show data source
Purity
Fe(III) 16.5-20%; Fe(II) max 5% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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