CAS RN: 166897-40-1
IRON(III) OXALATE HEXAHYDRATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250501 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS166897-40-1
- Purity/Analytical Methods: >99.0%
166897-40-1 / bis(iron(3+));oxalate;hexahydrate
Basic Information
CAS
166897-40-1
Multi CAS
No
Molecular Formula
C6H12Fe2O18
Molecular Weight
483.840000
Exact Mass
483.872235
SMILES
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O.O.O.O.O.O.[Fe+3].[Fe+3]
InChI
InChI=1S/3C2H2O4.2Fe.6H2O/c3*3-1(4)2(5)6;;;;;;;;/h3*(H,3,4)(H,5,6);;;6*1H2/q;;;2*+3;;;;;;/p-6
InChIKey
FWXIZVVTJVNNRX-UHFFFAOYSA-H
Computed Properties
Structural Parameters
Heavy atom count
26
H-bond acceptors
12
H-bond donors
6
Molar refractivity
51.72
TPSA
429.78
LogP / Solubility
WLOGP
-15.49
MLOGP
-13.6
XLogP3
-15.49
Consensus LogP
-14.86
Log S (ESOL)
6.92
Class (ESOL)
Highly soluble
Log S (Ali)
7.66
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
10.06
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-16.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501
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