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CAS 13454-94-9 CERAMICS-AEium(III) sulfate molecular structure lightbox
CAS RN: 13454-94-9

CERAMICS-AEium(III) sulfate

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  • Product code: starshine_CAS13454-94-9
  • Purity/Analytical Methods: >99.0%
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13454-94-9 / bis(cerium(3+));trisulfate

Standard CAS: 13454-94-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13454-94-9
Multi CAS
No
Molecular Formula
Ce2O12S3
Molecular Weight
568.400000
Exact Mass
567.666090
SMILES
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Ce+3].[Ce+3]
InChI
InChI=1S/2Ce.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6
InChIKey
OZECDDHOAMNMQI-UHFFFAOYSA-H

Physical Properties

Physical Description
Octahydrate: White solid; [Hawley] White powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
H-bond acceptors
12
Molar refractivity
31.42
TPSA
240.78

LogP / Solubility

WLOGP
-4.01
MLOGP
-3.49
XLogP3
-4.01
Consensus LogP
-3.84
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very 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)
-9.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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