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CAS 117428-22-5 Picoxystrobin molecular structure lightbox
CAS RN: 117428-22-5

Picoxystrobin

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260611 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS117428-22-5
  • Purity/Analytical Methods: >99.0%
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117428-22-5 / methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]prop-2-enoate

Picoxystrobin | 62DH7GEL1P | DTXSID9047542

Standard CAS: 117428-22-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117428-22-5
Multi CAS
Yes
Molecular Formula
C18H16F3NO4
Molecular Weight
367.300000
Exact Mass
367.103142
SMILES
CO/C=C(\C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)/C(=O)OC
InChI
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+
InChIKey
IBSNKSODLGJUMQ-SDNWHVSQSA-N
Synonyms
Picoxystrobin 62DH7GEL1P DTXSID9047542 DTXCID7027542 CHEBI:83197

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
87.02
TPSA
57.65

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
3.6
Consensus LogP
3.61
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (98.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (57.3%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P317, P337+P317, P391, and P501

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