CAS RN: 97-17-6
DICHLOFENTHION
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS97-17-6
- Purity/Analytical Methods: >99.0%
97-17-6 / (2,4-dichlorophenoxy)-diethoxy-sulfanylidene-lambda5-phosphane
Basic Information
CAS
97-17-6
Multi CAS
Yes
Molecular Formula
C10H13CL2O3PS
Molecular Weight
315.150000
Exact Mass
313.970008
InChI
InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKey
WGOWCPGHOCIHBW-UHFFFAOYSA-N
Physical Properties
Boiling Point
164-169 °C @ 0.1 MM HG
Density
1.300 @ 20 °C
Physical Description
Colorless liquid; [Hawley]
Appearance
COLORLESS LIQUID
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
74.63
TPSA
27.69
LogP / Solubility
WLOGP
4.67
MLOGP
4.12
XLogP3
5.1
Consensus LogP
4.63
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33
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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