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CAS 104206-82-8 Mesotrione molecular structure lightbox
CAS RN: 104206-82-8

Mesotrione

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251108 100g In stock Tianjin, Chengdu Inquiry
Batchno.20250829 10g In stock Shanghai Inquiry
Batchno.20251204 25g In stock Shanghai, Tianjin Inquiry
Batchno.20250517 500g In stock Shanghai Inquiry
Batchno.20260324 5g Out of stock Inquiry
  • Product code: SSC-005972
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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: 100g
  • 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 104206-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

104206-82-8 / 2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

Mesotrione | DTXSID7032424 | CHEBI:38321

Standard CAS: 104206-82-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104206-82-8
Multi CAS
Yes
Molecular Formula
C14H13NO7S
Molecular Weight
339.320000
Exact Mass
339.041273
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-]
InChI
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChIKey
KPUREKXXPHOJQT-UHFFFAOYSA-N
Synonyms
Mesotrione DTXSID7032424 CHEBI:38321 48TR68G21T (2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione

Physical Properties

Melting Point
165 °C
Physical Description
Opaque solid; [Merck Index] Solid
Appearance
Pale yellow solid Opaque solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
77.89
TPSA
128.49

LogP / Solubility

WLOGP
1.12
MLOGP
1
XLogP3
0.7
Consensus LogP
0.94
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H361d: Suspected of damaging the unborn child [Warning Reproductive toxicity] H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H361 (19.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P260, P273, P280, P318, P319, P391, P405, and P501 P273, P391, and P501

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