phorate

ID: ALA510014

Chembl Id: CHEMBL510014

Cas Number: 298-02-2

PubChem CID: 4790

Product Number: P102897M

Max Phase: Preclinical

Molecular Formula: C7H17O2PS3

Molecular Weight: 260.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Phorate | phorate|Thimet|298-02-2|Granutox|Agrimet|Timet|Thimenox|Geomet|Vegfru|Thimet 10G|Vegfru foratox|American cyanamid 3,911|Thimet 10-G|Foraat|Phorat|VUAgT 182|O,O-Diethyl S-ethylmercaptomethyl dithiophosphate|Rcra waste number P094|Experimental insecticide 3911|Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester|ENT 24,042|AC 3911|O,O-Diethyl S-(ethylthio)methyl phosphorodithioate|EI3911|L 11/6|Phosphorodithioic acid, O,O-diethyl S-[(ethylthio)methyl] ester|O,O-Diethyl ethylthShow More⌵

Canonical SMILES:  CCOP(=S)(OCC)SCSCC

Standard InChI:  InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

Standard InChI Key:  BULVZWIRKLYCBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA510014

   PHORATE

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: 260.39

Molecular Weight (Monoisotopic): 260.0128

AlogP: 3.73

#Rotatable Bonds: 8

Polar Surface Area: 18.46

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.37

Np Likeness Score: 0.14

References

1. Singh DK, Agarwal RA..  (1984)  Correlation of the anticholinesterase and molluscicidal activity of the latex of Euphorbia royleana on the snail Lymnaea acuminata.,  47  (4): [PMID:6491683] [10.1021/np50034a023]

2. Meher HC, Gajbhiye VT, Singh G, Kamra A, Chawla G..  (2010)  Persistence and nematicidal efficacy of carbosulfan, cadusafos, phorate, and triazophos in soil and uptake by chickpea and tomato crops under tropical conditions.,  58  (3): [PMID:20085277] [10.1021/jf903609d]

3. 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]

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays