JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA2270067

diethyl-3,5,6-trichloro-2-pyridinylphosphate

ID: ALA2270067

PubChem CID: 76319648

Max Phase: Preclinical

Molecular Formula: C9H13Cl3NO4P

Molecular Weight: 336.54

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC1=C(Cl)C(Cl)N(CC)C(OP(=O)(O)O)=C1Cl

Standard InChI: InChI=1S/C9H13Cl3NO4P/c1-3-5-6(10)8(12)13(4-2)9(7(5)11)17-18(14,15)16/h8H,3-4H2,1-2H3,(H2,14,15,16)

Standard InChI Key: NYTLRIIWLCWLJH-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   21.9777   -7.5290    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6911   -7.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2643   -7.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3920   -8.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5676   -6.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5509   -7.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375   -7.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1241   -7.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1241   -6.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375   -6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5509   -6.7047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375   -5.4703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4065   -6.2946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8375   -8.7677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4065   -7.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6931   -7.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2643   -6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2643   -5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  6 11  1  0
 10 12  1  0
  9 13  1  0
  7 14  1  0
 15 16  1  0
  8 15  1  0
 17 18  1  0
 11 17  1  0
  3  6  1  0
M  END

Alternative Forms

Parent:

ALA2270067
chlorpyrifos oxon

Associated Targets(non-human)

Acetylcholinesterase (30 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 336.54	Molecular Weight (Monoisotopic): 334.9648	AlogP: 3.31	#Rotatable Bonds: 4
Polar Surface Area: 70.00	Molecular Species: ACID	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.55	CX Basic pKa: ┄	CX LogP: 2.82	CX LogD: -0.40
Aromatic Rings: ┄	Heavy Atoms: 18	QED Weighted: 0.47	Np Likeness Score: 0.35

References

1. Gao JR, Zhu KY.. (2000) Comparative toxicity of selected organophosphate insecticides against resistant and susceptible clones of the greenbug, Schizaphis graminum (Homoptera: aphididae)., 48 (10): [PMID:11052723] [10.1021/jf000548p]

Source

Source(1):

Scientific Literature

🔙[Back to Compounds]