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CAS 1189897-44-6 ACETOCHLOR D11 molecular structure lightbox
CAS RN: 1189897-44-6

ACETOCHLOR D11

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  • Product code: starshine_CAS1189897-44-6
  • Purity/Analytical Methods: >99.0%
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1189897-44-6 / 2-chloro-N-(ethoxymethyl)-N-[3,4,5-trideuterio-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trideuteriomethyl)phenyl]acetamide

acetochlor | 2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide | Azetochlor

Standard CAS: 1189897-44-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189897-44-6
Multi CAS
Yes
Molecular Formula
C14H20ClNO2
Molecular Weight
280.830000
Exact Mass
280.187301
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])C([2H])([2H])[2H])N(COCC)C(=O)CCl)C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3/i1D3,3D3,4D2,6D,7D,8D
InChIKey
VTNQPKFIQCLBDU-RLYLBJGXSA-N
Synonyms
acetochlor 2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide Azetochlor Acetochlore Harness

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
75.26
TPSA
29.54

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
3.2
Consensus LogP
3.03
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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)
-2.15

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 Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302+H332 (100%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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