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CAS 19937-59-8 METOXURON molecular structure lightbox
CAS RN: 19937-59-8

METOXURON

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  • Product code: starshine_CAS19937-59-8
  • Purity/Analytical Methods: >99.0%
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19937-59-8 / 3-(3-chloro-4-methoxyphenyl)-1,1-dimethylurea

Standard CAS: 19937-59-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19937-59-8
Multi CAS
No
Molecular Formula
C10H13ClN2O2
Molecular Weight
228.670000
Exact Mass
228.066555
SMILES
CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl
InChI
InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)
InChIKey
DSRNRYQBBJQVCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.71
TPSA
41.57

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
1.6
Consensus LogP
2.06
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental 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] H400 (100%): 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

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