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CAS 14816-18-3 Phoxim solution, 10μg/ml,u=6% molecular structure lightbox
CAS RN: 14816-18-3

Phoxim solution, 10μg/ml,u=6%

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Batchno.20260130 1.2ml In stock Shanghai, Hebei Inquiry
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  • Product code: LINP815446
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14816-18-3 / N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide

Standard CAS: 14816-18-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14816-18-3
Multi CAS
No
Molecular Formula
C12H15N2O3PS
Molecular Weight
298.300000
Exact Mass
298.054101
SMILES
CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChIKey
ATROHALUCMTWTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
77.21
TPSA
63.84

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
4.4
Consensus LogP
3.49
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard Acute Toxic
Signal
Warning Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H361f ***: Suspected of damaging fertility [Warning Reproductive toxicity] 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]
Precautionary Statement Codes
P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501 P203, P260, P261, P262, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P318, P320, P321, P330, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501

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