SID17389396

ID: ALA1489206

Cas Number: 25168-26-7

PubChem CID: 61286

Max Phase: Preclinical

Molecular Formula: C16H22Cl2O3

Molecular Weight: 333.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3

Standard InChI Key:  QZSFJRIWRPJUOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.6400   -2.8676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.3926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -2.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -2.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558   -0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  8  1  0
  3  6  1  0
  3 12  1  0
  4 13  1  0
  4 15  1  0
  5 13  2  0
  6  7  2  0
  6 10  1  0
  7  9  1  0
  8  9  2  0
  8 11  1  0
 10 11  2  0
 12 13  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1489206

   2,4-D 2-Ethylhexyl ester

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 333.26

Molecular Weight (Monoisotopic): 332.0946

AlogP: 5.13

#Rotatable Bonds: 9

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.62

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Qasem JR..  (2007)  Chemical control of Prosopis farcta (Banks and Sol.) Macbride in the Jordan Valley,  26  (4): [10.1016/j.cropro.2006.04.025]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays