ID: ALA2271092

Max Phase: Preclinical

Molecular Formula: C10H10Cl2NaO6P

Molecular Weight: 329.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)([O-])COC(=O)COc1ccc(Cl)cc1Cl.[Na+]

Standard InChI:  InChI=1S/C10H11Cl2O6P.Na/c1-16-19(14,15)6-18-10(13)5-17-9-3-2-7(11)4-8(9)12;/h2-4H,5-6H2,1H3,(H,14,15);/q;+1/p-1

Standard InChI Key:  SWJWXKOCBUESGR-UHFFFAOYSA-M

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

Properties

Molecular Weight: 329.07

Molecular Weight (Monoisotopic): 327.9670

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.49

CX Basic pKa:

CX LogP: 1.96

CX LogD: -0.35

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.64

Np Likeness Score: -0.89

References

1. He H, Chen T, Li Y.  (2007)  Synthesis and herbicidal activity of alkyl 1-(3-trifluoromethylphenoxyacetoxy)-1-substituted methylphosphonates,  32  (1): [10.1584/jpestics.G06-05]

2. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X..  (2013)  α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds.,  61  (10): [PMID:23398199] [10.1021/jf305153h]

Source

Source(1):

• Scientific Literature