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CAS 85715-60-2 Trisodium Hydrogen Ethylenediaminetetraacetate Hydrate [for Biochemical Research] molecular structure lightbox
CAS RN: 85715-60-2

Trisodium Hydrogen Ethylenediaminetetraacetate Hydrate [for Biochemical Research]

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3 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityInquiry
Batchno.20250329 100g Out of stock Inquiry
Batchno.20260518 500g Out of stock Inquiry
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Batchno.20260319 100ml In stock Inquiry
  • Product code: ICTT2599
  • Purity/Analytical Methods: >98.0%(T)
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85715-60-2 / trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate

Standard CAS: 85715-60-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85715-60-2
Multi CAS
Yes
Molecular Formula
C10H15N2NA3O9
Molecular Weight
376.200000
Exact Mass
376.047063
InChI
InChI=1S/C10H16N2O8.3Na.H2O/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);;;;1H2/q;3*+1;/p-3
InChIKey
KKTNQJMZBPLVKM-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
1
Molar refractivity
59.15
TPSA
195.67

LogP / Solubility

WLOGP
-15.89
MLOGP
-13.96
XLogP3
-15.89
Consensus LogP
-15.25
Log S (ESOL)
8.56
Class (ESOL)
Highly soluble
Log S (Ali)
8.83
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
9.76
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)
-16.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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