BR3

(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE

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

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Chemical Details

Formal Charge-1
Atom Count29
Chiral Atom Count1
Bond Count30
Aromatic Bond Count6
2D diagram of BR3
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Chemical Component Summary

Name(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
Systematic Name (OpenEye OEToolkits)[(2S)-6-methylchroman-2-yl]methylphosphinate
FormulaC11 H14 O3 P
Molecular Weight225.201
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[O-]P(=O)CC2Oc1ccc(cc1CC2)C
SMILESCACTVS3.341Cc1ccc2O[CH](CCc2c1)C[PH]([O-])=O
SMILESOpenEye OEToolkits1.5.0Cc1ccc2c(c1)CCC(O2)CP(=O)[O-]
Canonical SMILESCACTVS3.341 Cc1ccc2O[C@@H](CCc2c1)C[PH]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccc2c(c1)CC[C@H](O2)C[P@H](=O)[O-]
InChIInChI1.03 InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1
InChIKeyInChI1.03 QTHZTDVLJRQOGF-JTQLQIEISA-M

Drug Info: DrugBank

DrugBank IDDB07487 
Name(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
Groups experimental
Synonyms(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE

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 5287837