I92

4-(2-bromophenyl)-2,4-dioxobutanoic acid

Created:	2011-06-06
Last modified:	2012-11-02

Find Related PDB Entry
1 entries where I92 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of I92

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-(2-bromophenyl)-2,4-dioxobutanoic acid
Systematic Name (OpenEye OEToolkits)	4-(2-bromophenyl)-2,4-bis(oxidanylidene)butanoic acid
Formula	C₁₀ H₇ Br O₄
Molecular Weight	271.064
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1Br)CC(=O)C(=O)O
SMILES	CACTVS	3.370	OC(=O)C(=O)CC(=O)c1ccccc1Br
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)C(=O)CC(=O)C(=O)O)Br
Canonical SMILES	CACTVS	3.370	OC(=O)C(=O)CC(=O)c1ccccc1Br
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)C(=O)CC(=O)C(=O)O)Br
InChI	InChI	1.03	InChI=1S/C10H7BrO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey	InChI	1.03	HQXXYSXUODFGRE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46190492

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.