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CAS 176736-49-5 Ethylenediaminetetraacetic acid disodium zinc salt tetrahydrate, for complexometry molecular structure lightbox
CAS RN: 176736-49-5

Ethylenediaminetetraacetic acid disodium zinc salt tetrahydrate, for complexometry

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Batchno.20250410 100g In stock Inquiry
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  • Product code: LINE811948
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176736-49-5 / disodium;zinc;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate

Standard CAS: 176736-49-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
176736-49-5
Multi CAS
No
Molecular Formula
C10H20N2Na2O12Zn
Molecular Weight
471.600000
Exact Mass
470.010304
SMILES
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.O.O.O.[Na+].[Na+].[Zn+2]
InChI
InChI=1S/C10H16N2O8.2Na.4H2O.Zn/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;4*1H2;/q;2*+1;;;;;+2/p-4
InChIKey
ZEVLVCFKKCNROJ-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
4
Molar refractivity
67.36
TPSA
293

LogP / Solubility

WLOGP
-16.7
MLOGP
-14.67
XLogP3
-16.7
Consensus LogP
-16.02
Log S (ESOL)
8.48
Class (ESOL)
Highly soluble
Log S (Ali)
8.63
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
9.82
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)
-17.46

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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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