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CAS 1072413-89-8 Zirconium 1,4-dicarboxybenzene MOF (UiO-66) molecular structure lightbox
CAS RN: 1072413-89-8

Zirconium 1,4-dicarboxybenzene MOF (UiO-66)

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  • Product code: starshine_CAS1072413-89-8
  • Purity/Analytical Methods: >99.0%
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1072413-89-8 / bis(oxygen(2-));terephthalate;hexakis(zirconium(4+));tetrahydroxide

zirconium terephthalate

Standard CAS: 1072413-89-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072413-89-8
Multi CAS
Yes
Molecular Formula
C48H28O30Zr6+4
Molecular Weight
1632.000000
Exact Mass
1629.496682
SMILES
C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChI
InChI=1S/2C8H6O4.Zr/c2*9-7(10)5-1-2-6(4-3-5)8(11)12;/h2*1-4H,(H,9,10)(H,11,12);
InChIKey
RFMMDZMXOOZICQ-UHFFFAOYSA-N
Synonyms
zirconium terephthalate

Computed Properties

Structural Parameters

Heavy atom count
84
Aromatic heavy atom count
36
Rotatable bonds
12
H-bond acceptors
28
H-bond donors
4
Molar refractivity
219.73
TPSA
658.56

LogP / Solubility

WLOGP
-10.48
MLOGP
-9.05
XLogP3
-10.48
Consensus LogP
-10
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-20.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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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