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CAS 4328-17-0 2,4,6-Trinitro-1,3,5-benzenetriol molecular structure lightbox
CAS RN: 4328-17-0

2,4,6-Trinitro-1,3,5-benzenetriol

  • Product code: SSC-151551
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4328-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

4328-17-0 / 2,4,6-trinitrobenzene-1,3,5-triol

Standard CAS: 4328-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4328-17-0
Multi CAS
No
Molecular Formula
C6H3N3O9
Molecular Weight
261.100000
Exact Mass
260.986929
InChI
InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H
InChIKey
WUCYBAXJJOWQFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
3
Molar refractivity
51.4
TPSA
190.11

LogP / Solubility

WLOGP
0.53
MLOGP
0.47
XLogP3
2
Consensus LogP
1
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-3.94

Drug-likeness / Medicinal Chemistry

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

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