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CAS 17924-92-4 Zearalenone molecular structure lightbox
CAS RN: 17924-92-4

Zearalenone

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6 package records6 with current stock1 grade group
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Batchno.20250629 100g In stock Shanghai Inquiry
Batchno.20250602 100mg In stock Shanghai, Wuhan Inquiry
Batchno.20250605 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260322 250mg In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20260617 25g In stock Shanghai Inquiry
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  • Product code: ICTZ0047
  • Purity/Analytical Methods: >98.0%(HPLC)
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17924-92-4 / (4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

Standard CAS: 17924-92-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17924-92-4
Multi CAS
No
Molecular Formula
C18H22O5
Molecular Weight
318.400000
Exact Mass
318.146724
SMILES
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
InChI
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
InChIKey
MBMQEIFVQACCCH-QBODLPLBSA-N

Physical Properties

Melting Point
327 to 329 °F (NTP, 1992) MP: 187-189 °C /DL-FORM/ MP: 123-125 °C /L-FORM DIACETATE/
Physical Description
Zearalenone appears as white microcrystals or white powder. (NTP, 1992) Solid; [Merck Index] White solid; [CAMEO] White powder
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.39
TPSA
83.83

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
3.6
Consensus LogP
3.45
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Corrosive Health Hazard
Signal
Danger
GHS Hazard Statements
H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H361 (91.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P363, P405, and P501

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