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CAS 126-68-1 O,O,O-TRIETHYLPHOSPHOROTHIOATE molecular structure lightbox
CAS RN: 126-68-1

O,O,O-TRIETHYLPHOSPHOROTHIOATE

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  • Product code: starshine_CAS126-68-1
  • Purity/Analytical Methods: >99.0%
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126-68-1 / triethoxy(sulfanylidene)-lambda5-phosphane

Standard CAS: 126-68-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126-68-1
Multi CAS
No
Molecular Formula
C6H15O3PS
Molecular Weight
198.220000
Exact Mass
198.047953
SMILES
CCOP(=S)(OCC)OCC
InChI
InChI=1S/C6H15O3PS/c1-4-7-10(11,8-5-2)9-6-3/h4-6H2,1-3H3
InChIKey
QTPJMTACJMLPLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
49.16
TPSA
27.69

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.59
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)
-2.28

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H330 (92.9%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P351+P338, P316, P320, P330, P337+P317, P403+P233, P405, and P501

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