CAS RN: 13268-42-3
Ferric ammonium oxalate trihydrate
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- Product code: starshine_CAS13268-42-3
- Purity/Analytical Methods: >99.0%
13268-42-3 / triazanium;iron(3+);oxalate;trihydrate
Basic Information
CAS
13268-42-3
Multi CAS
No
Molecular Formula
C6H18FeN3O15
Molecular Weight
428.060000
Exact Mass
428.008727
SMILES
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].O.O.O.[Fe+3]
InChI
InChI=1S/3C2H2O4.Fe.3H3N.3H2O/c3*3-1(4)2(5)6;;;;;;;/h3*(H,3,4)(H,5,6);;3*1H3;3*1H2/q;;;+3;;;;;;/p-3
InChIKey
LVWHKVQBJNDDEL-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
25
H-bond acceptors
12
H-bond donors
3
Molar refractivity
58.84
TPSA
444.78
LogP / Solubility
WLOGP
-11.89
MLOGP
-10.44
XLogP3
-11.89
Consensus LogP
-11.41
Log S (ESOL)
5
Class (ESOL)
Highly soluble
Log S (Ali)
5.51
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.43
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.77
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]
H315 (10.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (10.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (10.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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