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CAS 114369-43-6 Fenbuconazol solution, 100μg/mL, U(%)=2 in toluene molecular structure lightbox
CAS RN: 114369-43-6

Fenbuconazol solution, 100μg/mL, U(%)=2 in toluene

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  • Product code: LINF809980
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114369-43-6 / 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

Fenbuconazole | P9P3C2AL0Z | DTXSID8032548

Standard CAS: 114369-43-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114369-43-6
Multi CAS
Yes
Molecular Formula
C19H17ClN4
Molecular Weight
336.800000
Exact Mass
336.114174
SMILES
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N
InChI
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
InChIKey
RQDJADAKIFFEKQ-UHFFFAOYSA-N
Synonyms
Fenbuconazole P9P3C2AL0Z DTXSID8032548 4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile RH-7592

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
93.53
TPSA
54.5

LogP / Solubility

WLOGP
4.03
MLOGP
3.56
XLogP3
3.2
Consensus LogP
3.6
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Environmental Hazard Health Hazard
Signal
Warning
GHS Hazard Statements
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] H373 (94.3%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (47.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501 P260, P273, P319, P391, and P501 P203, P260, P280, P318, P319, P405, and P501

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