ID: ALA1890408

Max Phase: Preclinical

Molecular Formula: C9H6Cl6O3S

Molecular Weight: 406.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

Standard InChI:  InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7+,8-,19?

Standard InChI Key:  RDYMFSUJUZBWLH-IOPZMNTHSA-N

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

Properties

Molecular Weight: 406.93

Molecular Weight (Monoisotopic): 403.8169

AlogP: 3.69

#Rotatable Bonds: 0

Polar Surface Area: 35.53

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: 0.48

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Gonzalez M, Miglioranza KS, Aizpún de Moreno JE, Moreno VJ..  (2003)  Occurrence and distribution of organochlorine pesticides (OCPs) in tomato (Lycopersicon esculentum) crops from organic production.,  51  (5): [PMID:12590481] [10.1021/jf025892w]

4. Casida JE, Tomizawa M.  (2008)  Insecticide interactions with -aminobutyric acid and nicotinic receptors: predictive aspects of structural models,  33  (1): [10.1584/jpestics.R07-07]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays