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CAS 5961-85-3 tris(2-carboxyethyl)phosphine molecular structure lightbox
CAS RN: 5961-85-3

tris(2-carboxyethyl)phosphine

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  • Product code: starshine_CAS5961-85-3
  • Purity/Analytical Methods: >99.0%
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5961-85-3 / 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

Standard CAS: 5961-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5961-85-3
Multi CAS
No
Molecular Formula
C9H15O6P
Molecular Weight
250.190000
Exact Mass
250.060625
InChI
InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey
PZBFGYYEXUXCOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
58.28
TPSA
111.9

LogP / Solubility

WLOGP
0.89
MLOGP
0.79
XLogP3
-1.6
Consensus LogP
0.03
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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