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CAS 38380-05-1 2,2′,3,3′,4,6′-HEXACHLOROBIPHENYL molecular structure lightbox
CAS RN: 38380-05-1

2,2′,3,3′,4,6′-HEXACHLOROBIPHENYL

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Batchno.20251210 1ml In stock Inquiry
  • Product code: starshine_CAS38380-05-1
  • Purity/Analytical Methods: >99.0%
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38380-05-1 / 1,2,3-trichloro-4-(2,3,6-trichlorophenyl)benzene

Standard CAS: 38380-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
38380-05-1
Multi CAS
No
Molecular Formula
C12H4CL6
Molecular Weight
360.900000
Exact Mass
359.841466
InChI
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H
InChIKey
OKBJVIVEFXPEOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
1
Molar refractivity
81.94
TPSA
0.0000

LogP / Solubility

WLOGP
7.27
MLOGP
6.42
XLogP3
7
Consensus LogP
6.9
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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
Yes
Log Kp (skin permeation)
0.24

Drug-likeness / Medicinal Chemistry

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

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