CAS RN: 1334722-04-1
UiO-66（-COOH）
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS1334722-04-1
- Purity/Analytical Methods: >99.0%
1334722-04-1 / hexakis(benzene-1,2,4-tricarboxylate);hydron;tetrakis(oxygen(2-));hexakis(zirconium(4+));tetrahydroxide
Basic Information
CAS
1334722-04-1
Multi CAS
No
Molecular Formula
C54H23O44Zr6-5
Molecular Weight
1923.100000
Exact Mass
1920.386362
SMILES
[H+].C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChI
InChI=1S/6C9H6O6.4H2O.4O.6Zr/c6*10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;;;;;;;;;;;;;;/h6*1-3H,(H,10,11)(H,12,13)(H,14,15);4*1H2;;;;;;;;;;/q;;;;;;;;;;4*-2;6*+4/p-21
InChIKey
FZDGXMWTYZEXLD-UHFFFAOYSA-A
Computed Properties
Structural Parameters
Heavy atom count
104
Aromatic heavy atom count
36
Rotatable bonds
18
H-bond acceptors
40
H-bond donors
5
Molar refractivity
248.2
TPSA
956.34
LogP / Solubility
WLOGP
-20.42
MLOGP
-17.76
XLogP3
-20.42
Consensus LogP
-19.53
Log S (ESOL)
2.03
Class (ESOL)
Highly soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
2.63
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)
-28.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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