4BR

2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

Created: 2003-05-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge-1
Atom Count25
Chiral Atom Count0
Bond Count25
Aromatic Bond Count6
2D diagram of 4BR
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Chemical Component Summary

Name2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
Systematic Name (OpenEye OEToolkits)2-(4-methylphenoxy)ethylphosphinate
FormulaC9 H12 O3 P
Molecular Weight199.164
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-]P(=O)CCOc1ccc(cc1)C
SMILESCACTVS3.341Cc1ccc(OCC[PH]([O-])=O)cc1
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1)OCCP(=O)[O-]
Canonical SMILESCACTVS3.341 Cc1ccc(OCC[PH]([O-])=O)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccc(cc1)OCC[P@H](=O)[O-]
InChIInChI1.03 InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1
InChIKeyInChI1.03 SATOOOGJLDLPLZ-UHFFFAOYSA-M

Drug Info: DrugBank

DrugBank IDDB07103 
Name2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
Groups experimental
Synonyms2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

Drug Targets

NameTarget SequencePharmacological ActionActions
ThermolysinMKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 5287517