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CAS 2631-68-7 1,3,5-trichlorotrinitrobenzene molecular structure lightbox
CAS RN: 2631-68-7

1,3,5-trichlorotrinitrobenzene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2631-68-7
  • Purity/Analytical Methods: >99.0%
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2631-68-7 / 1,3,5-trichloro-2,4,6-trinitrobenzene

Standard CAS: 2631-68-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2631-68-7
Multi CAS
No
Molecular Formula
C6Cl3N3O6
Molecular Weight
316.400000
Exact Mass
314.885268
SMILES
C1(=C(C(=C(C(=C1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C6Cl3N3O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16
InChIKey
LZMONXBJUOXABQ-UHFFFAOYSA-N

Physical Properties

Physical Description
Other Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
61.44
TPSA
129.42

LogP / Solubility

WLOGP
3.37
MLOGP
2.98
XLogP3
2.6
Consensus LogP
2.98
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

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

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