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CAS 1646-88-4 ALDICARB-SULFONE molecular structure lightbox
CAS RN: 1646-88-4

ALDICARB-SULFONE

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5 package records4 with current stock2 grade groups
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  • Product code: starshine_CAS1646-88-4
  • Purity/Analytical Methods: >99.0%
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1646-88-4 / [(2-methyl-2-methylsulfonylpropylidene)amino] N-methylcarbamate

Standard CAS: 1646-88-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1646-88-4
Multi CAS
No
Molecular Formula
C7H14N2O4S
Molecular Weight
222.260000
Exact Mass
222.067428
SMILES
CC(C)(C=NOC(=O)NC)S(=O)(=O)C
InChI
InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)
InChIKey
YRRKLBAKDXSTNC-UHFFFAOYSA-N

Physical Properties

Physical Description
Aldicarb sulfone is a white crystalline solid. Insecticide. White solid; [CAMEO]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.96
TPSA
84.83

LogP / Solubility

WLOGP
0.15
MLOGP
0.14
XLogP3
-0.6
Consensus LogP
-0.1
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-3.97

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300 (92.9%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (92.9%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (92.9%): Fatal if inhaled [Danger Acute toxicity, inhalation] H400 (92.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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