9EQ

1-[2,6-bis(oxidanyl)phenyl]ethanone

Created:2017-05-12
Last modified:  2021-06-30

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Chemical Details

Formal Charge0
Atom Count19
Chiral Atom Count0
Bond Count19
Aromatic Bond Count6
2D diagram of 9EQ

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Chemical Component Summary

Name1-[2,6-bis(oxidanyl)phenyl]ethanone
Systematic Name (OpenEye OEToolkits)1-[2,6-bis(oxidanyl)phenyl]ethanone
FormulaC8 H8 O3
Molecular Weight152.147
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=O)c1c(O)cccc1O
SMILESOpenEye OEToolkits2.0.6CC(=O)c1c(cccc1O)O
Canonical SMILESCACTVS3.385 CC(=O)c1c(O)cccc1O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(=O)c1c(cccc1O)O
InChIInChI1.03 InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
InChIKeyInChI1.03 YPTJKHVBDCRKNF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 69687
ChEMBL CHEMBL454739
CCDC/CSD WAKHEW
COD 2204707