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CAS 15826-16-1 sodium 2-(dodecyloxy)ethyl sulphate molecular structure lightbox
CAS RN: 15826-16-1

sodium 2-(dodecyloxy)ethyl sulphate

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Batchno.20251106 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS15826-16-1
  • Purity/Analytical Methods: >99.0%
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15826-16-1 / sodium 2-dodecoxyethyl sulfate

Standard CAS: 15826-16-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15826-16-1
Multi CAS
No
Molecular Formula
C14H29NaO5S
Molecular Weight
332.430000
Exact Mass
332.163339
SMILES
CCCCCCCCCCCCOCCOS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKey
ASEFUFIKYOCPIJ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
5
Molar refractivity
78.31
TPSA
75.66

LogP / Solubility

WLOGP
0.4
MLOGP
0.37
XLogP3
0.4
Consensus LogP
0.39
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard Environmental Hazard
Signal
Danger Warning
GHS Hazard Statements
H302 (63.6%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (44.2%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (25.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (74.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 P260, P264, P264+P265, P270, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P308+P316, P321, P330, P331, P332+P317, P337+P317, P362+P364, P405, and P501 P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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