SID26757343

ID: ALA1865925

Cas Number: 55335-06-3

PubChem CID: 41428

Product Number: T111303M, Order Now?

Max Phase: Preclinical

Molecular Formula: C7H4Cl3NO3

Molecular Weight: 256.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)COc1nc(Cl)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)

Standard InChI Key:  REEQLXCGVXDJSQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.8165   -1.4143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    1.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.0607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4  8  1  0
  4 13  1  0
  5 14  2  0
  6 14  1  0
  7  8  1  0
  7 10  2  0
  8  9  2  0
  9 12  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1865925

   TRICLOPYR

Molecule Features

Natural Product: Yes

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: 256.47

Molecular Weight (Monoisotopic): 254.9257

AlogP: 2.51

#Rotatable Bonds: 3

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.28

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: -0.82

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.84

Np Likeness Score: -0.92

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