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CAS 123359-41-1 OCTYLPHENYLPOLYETHYLENE GLYCOL molecular structure lightbox
CAS RN: 123359-41-1

OCTYLPHENYLPOLYETHYLENE GLYCOL

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Batchno.20250404 1g In stock Inquiry
  • Product code: starshine_CAS123359-41-1
  • Purity/Analytical Methods: >99.0%
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123359-41-1 / 2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Standard CAS: 123359-41-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123359-41-1
Multi CAS
No
Molecular Formula
C68H136O21
Molecular Weight
1289.800000
Exact Mass
1288.957411
SMILES
CC(C)(C)CCC(C)(C)C1CCC(CC1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO.CC(C)(C)CCC(C)(C)C1CCC(CC1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI
InChI=1S/C35H70O11.C33H66O10/c1-34(2,3)10-11-35(4,5)32-6-8-33(9-7-32)46-31-30-45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36;1-32(2,3)10-11-33(4,5)30-6-8-31(9-7-30)43-29-28-42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34/h32-33,36H,6-31H2,1-5H3;30-31,34H,6-29H2,1-5H3
InChIKey
FLXVMMNBMSGKSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
89
Fraction Csp3
1
Rotatable bonds
63
H-bond acceptors
21
H-bond donors
2
Molar refractivity
346.43
TPSA
215.83

LogP / Solubility

WLOGP
9.1
MLOGP
8.13
XLogP3
9.1
Consensus LogP
8.78
Log S (ESOL)
-9.41
Class (ESOL)
Insoluble
Log S (Ali)
-16.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.15
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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