Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HFO : Summary

Code

HFO

One-letter code

X

Molecule name

1-[3,4-bis(oxidanyl)phenyl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3,4-bis(oxidanyl)phenyl]ethanone

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1ccc(O)c(O)c1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(c(c1)O)O
Canonical SMILES CACTVS 3.385 CC(=O)c1ccc(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(c(c1)O)O

IUPAC InChI

InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3

IUPAC InChI key

UCQUAMAQHHEXGD-UHFFFAOYSA-N
HFO

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-24

Last modified at

2021-10-22

Status

Released

Obsoleted

Not Assigned