Phorate
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CAS Number 298-02-2
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Catalog Number io-2849
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Classification Esters
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Molecular Weight 260.4000
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SMILES CCOP(=S)(OCC)SCSCC
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Phorate is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to an (ethylsulfanyl)methanethiol.
| 1 | phorate |
| 2 | Thimet |
| 3 | Granutox |
| 4 | Agrimet |
| 5 | Timet |
| Molecular Formula | C7H17O2PS3 |
|---|---|
| Canonical SMILES | CCOP(=S)(OCC)SCSCC |
| Isomeric SMILES | CCOP(=S)(OCC)SCSCC |
| Molecular Weight | 260.4000 |
| InChIKey | BULVZWIRKLYCBC-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 |
| XLogP | 3.6000 |
| ExactMass | 260.0128 |
| MonoisotopicMass | 260.0128 |
| TPSA | 101.0000 |
| Complexity | 156.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 5 |
| RotatableBondCount | 8 |
| HeavyAtomCount | 13 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 35729 |
| PatentFamilyCount | 11725 |
| LiteratureCount | 1399 |
