B3I

2,3,5-TRIIODOBENZOIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where B3I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	15
Chiral Atom Count	0
Bond Count	15
Aromatic Bond Count	6

2D diagram of B3I

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Chemical Component Summary
Name	2,3,5-TRIIODOBENZOIC ACID
Systematic Name (OpenEye OEToolkits)	2,3,5-triiodobenzoic acid
Formula	C₇ H₃ I₃ O₂
Molecular Weight	499.811
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1c(C(=O)O)cc(I)cc1I
SMILES	CACTVS	3.341	OC(=O)c1cc(I)cc(I)c1I
SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1C(=O)O)I)I)I
Canonical SMILES	CACTVS	3.341	OC(=O)c1cc(I)cc(I)c1I
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1C(=O)O)I)I)I
InChI	InChI	1.03	InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChIKey	InChI	1.03	ZMZGFLUUZLELNE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6948
ChEMBL	CHEMBL115079
ChEBI	CHEBI:73175
CCDC/CSD	OBUPOS

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