CAS RN: 15708-55-1
Ethylenediaminetetraacetic Acid Disodium Nickel(II) Salt Hydrate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250409 | 1g / 5g / 25g / 100g | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
- Product code: ICTE0097
15708-55-1 / disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nickel(2+)
Basic Information
CAS
15708-55-1
Multi CAS
No
Molecular Formula
C10H12N2Na2NiO8
Molecular Weight
392.880000
Exact Mass
391.974246
SMILES
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Ni+2]
InChI
InChI=1S/C10H16N2O8.2Na.Ni/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);;;/q;2*+1;+2/p-4
InChIKey
AOBXSTDXJGPLRC-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
10
Molar refractivity
52.91
TPSA
167
LogP / Solubility
WLOGP
-13.4
MLOGP
-11.77
XLogP3
-13.4
Consensus LogP
-12.86
Log S (ESOL)
6.89
Class (ESOL)
Highly soluble
Log S (Ali)
6.9
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
7.59
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)
-14.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Signal
Warning
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H351 (97.2%): Suspected of causing cancer [Warning Carcinogenicity]
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
H350 (100%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501
P203, P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P318, P321, P333+P317, P342+P316, P362+P364, P403, P405, and P501
