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CAS 3424-82-6 O,P’-DDE molecular structure lightbox
CAS RN: 3424-82-6

O,P’-DDE

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  • Product code: starshine_CAS3424-82-6
  • Purity/Analytical Methods: >99.0%
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3424-82-6 / 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

Standard CAS: 3424-82-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3424-82-6
Multi CAS
Yes
Molecular Formula
C14H8CL4
Molecular Weight
318.000000
Exact Mass
317.935061
InChI
InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H
InChIKey
ZDYJWDIWLRZXDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
Molar refractivity
80.63
TPSA
0.0000

LogP / Solubility

WLOGP
6.19
MLOGP
5.46
XLogP3
7
Consensus LogP
6.22
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.27

Drug-likeness / Medicinal Chemistry

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

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