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CAS 116-52-9 DCU molecular structure lightbox
CAS RN: 116-52-9

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Batchno.20260516 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS116-52-9
  • Purity/Analytical Methods: >99.0%
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116-52-9 / 1,3-bis(2,2,2-trichloro-1-hydroxyethyl)urea

Dicloralurea | Dichloralurea | 1,3-Bis(2,2,2-trichloro-1-hydroxyethyl)urea

Standard CAS: 116-52-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
116-52-9
Multi CAS
No
Molecular Formula
C5H6Cl6N2O3
Molecular Weight
354.800000
Exact Mass
353.848008
SMILES
C(C(Cl)(Cl)Cl)(NC(=O)NC(C(Cl)(Cl)Cl)O)O
InChI
InChI=1S/C5H6Cl6N2O3/c6-4(7,8)1(14)12-3(16)13-2(15)5(9,10)11/h1-2,14-15H,(H2,12,13,16)
InChIKey
PPJXIHLNYDVTDI-UHFFFAOYSA-N
Synonyms
Dicloralurea Dichloralurea 1,3-Bis(2,2,2-trichloro-1-hydroxyethyl)urea DICHLORAL UREA Crag herbicide 2

Physical Properties

Melting Point
196 °C
Density
1.63 at 25 °C
Physical Description
Colorless solid; [HSDB]
Appearance
Colorless crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
4
Molar refractivity
64.26
TPSA
81.59

LogP / Solubility

WLOGP
1.66
MLOGP
1.48
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7

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
2.5

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