SID17389877

ID: ALA1604375

Cas Number: 55-38-9

PubChem CID: 3346

Product Number: F114193, Order Now?

Max Phase: Unknown

Molecular Formula: C10H15O3PS2

Molecular Weight: 278.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-755881 | fenthion|55-38-9|Mercaptophos|Baytex|Spotton|Fenthione|Lebaycid|Phenthion|Queletox|Baycid|Talodex|Tiguvon|Sulfidophos|Figuron|Entex|Fenthion-methyl|Bayer 29493|Pro-Spot|Fenthion 4E|MPP (pesticide)|Bay-Bassa|Bayer 9007|Bayer S-1752|OMS 2|Caswell No. 456F|4-Methylmercapto-3-methylphenyl dimethyl thiophosphate|NCI-C08651|CCRIS 310|BAY 29493|ENT 25,540|HSDB 1403|UNII-BL0L45OVKT|BL0L45OVKT|O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate|Fenthion D6|O,O-Dimethyl O-4-(methylShow More⌵

Canonical SMILES:  COP(=S)(OC)Oc1ccc(SC)c(C)c1

Standard InChI:  InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

Standard InChI Key:  PNVJTZOFSHSLTO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.0792   -0.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.6542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.1208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    2.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  6  1  0
  5  8  1  0
  6  7  2  0
  7  3  1  0
  8 12  2  0
  9  1  1  0
 10  1  1  0
 11  5  1  0
 12  7  1  0
 13  4  1  0
 14 11  1  0
 15  9  1  0
 16 10  1  0
  4  5  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604375

   Fenthion solution

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 278.34

Molecular Weight (Monoisotopic): 278.0200

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 27.69

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -0.40

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

5. Akamatsu M..  (2011)  Importance of physicochemical properties for the design of new pesticides.,  59  (7): [PMID:20879794] [10.1021/jf102525e]

6. Yokoyama A, Ohtsu K, Iwafune T, Nagai T, Ishihara S, Kobara Y, Horio T, Endo S.  (2009)  A useful new insecticide bioassay using first-instar larvae of a net-spinning caddisfly, Cheumatopsyche brevilineata (Trichoptera: Hydropsychidae),  34  (1): [10.1584/jpestics.G08-26]

7. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

8. PubChem BioAssay data set, 

9. PubChem BioAssay data set, 

10. PubChem BioAssay data set, 

11. PubChem BioAssay data set, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names