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CAS 18662-53-8 Trisodium Nitrilotriacetate Monohydrate molecular structure lightbox
CAS RN: 18662-53-8

Trisodium Nitrilotriacetate Monohydrate

  • Product code: SSC-086728
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 500g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 18662-53-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ＞97% 0 Out of Stock Shenzhen Inquiry

18662-53-8 / trisodium;2-[bis(carboxylatomethyl)amino]acetate;hydrate

Standard CAS: 18662-53-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
18662-53-8
Multi CAS
No
Molecular Formula
C6H8NNa3O7
Molecular Weight
275.100000
Exact Mass
274.999384
SMILES
C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+]
InChI
InChI=1S/C6H9NO6.3Na.H2O/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;1H2/q;3*+1;/p-3
InChIKey
HERBOKBJKVUALN-UHFFFAOYSA-K

Physical Properties

Melting Point
770 °F approximately (monohydrate) (NTP, 1992)
Density
Density (at 25 °C): 1.782 g/cm³
Physical Description
Nitrilotriacetic acid trisodium salt monohydrate appears as white crystals or powder with a slight odor of ammonia. pH (1% aqueous solution) about 11. pH (40%) 11-13. (NTP, 1992) White solid; [ICSC] White crystalline powder; WHITE CRYSTALLINE POWDER.
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures, and keep it away from oxidizing materials and strong acids. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
35.07
TPSA
155.13

LogP / Solubility

WLOGP
-15.27
MLOGP
-13.43
XLogP3
-15.27
Consensus LogP
-14.66
Log S (ESOL)
8.47
Class (ESOL)
Highly soluble
Log S (Ali)
9.21
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
10.51
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)
-15.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H260 (19.3%): In contact with water releases flammable gases which may ignite spontaneously [Danger Substances and mixtures which in contact with water, emit flammable gases] H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (94.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H351 (93.9%): Suspected of causing cancer [Warning Carcinogenicity] H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P203, P223, P231+P232, P264, P264+P265, P270, P280, P301+P317, P302+P335+P334, P305+P351+P338, P318, P330, P337+P317, P370+P378, P402+P404, P405, and P501 P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P308+P316, P318, P319, P330, P337+P317, P403+P233, P405, and P501

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