PBR

PENTABROMOPHENOL

Created:2000-07-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count13
Chiral Atom Count0
Bond Count13
Aromatic Bond Count6
2D diagram of PBR

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Chemical Component Summary

NamePENTABROMOPHENOL
Systematic Name (OpenEye OEToolkits)2,3,4,5,6-pentabromophenol
FormulaC6 H Br5 O
Molecular Weight488.592
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc1c(O)c(Br)c(Br)c(Br)c1Br
SMILESCACTVS3.341Oc1c(Br)c(Br)c(Br)c(Br)c1Br
SMILESOpenEye OEToolkits1.5.0c1(c(c(c(c(c1Br)Br)Br)Br)Br)O
Canonical SMILESCACTVS3.341 Oc1c(Br)c(Br)c(Br)c(Br)c1Br
Canonical SMILESOpenEye OEToolkits1.5.0 c1(c(c(c(c(c1Br)Br)Br)Br)Br)O
InChIInChI1.03 InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKeyInChI1.03 SVHOVVJFOWGYJO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03167 
NamePentabromophenol
Groups experimental
SynonymsPentabromophenol
CategoriesBenzene Derivatives
CAS number608-71-9

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
TransthyretinMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAV...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 11852
ChEMBL CHEMBL1235157
CCDC/CSD ROFKAZ01, ROFKAZ
COD 2219687