GA9

3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE

Created: 2005-08-03
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count48
Aromatic Bond Count23
2D diagram of GA9

Chemical Component Summary

Name3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE
Synonyms4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H13 Br2 Cl O4
Molecular Weight560.619
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Brc1c(O)ccc(c1)C4(OC(=O)c2c3c(c(Cl)cc2)cccc34)c5ccc(O)c(Br)c5
SMILESCACTVS3.341Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
SMILESOpenEye OEToolkits1.5.0c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl
Canonical SMILESCACTVS3.341 Oc1ccc(cc1Br)C2(OC(=O)c3ccc(Cl)c4cccc2c34)c5ccc(O)c(Br)c5
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5ccc(c(c5)Br)O)Cl
InChIInChI1.03 InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
InChIKeyInChI1.03 GFGZCXHXQCQRFP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB04696 
Name4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN
Groups experimental
Synonyms4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN

Drug Targets

NameTarget SequencePharmacological ActionActions
Thymidylate synthaseMKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC...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 5288329