9ZZ

Erythrosin

Created:	2017-08-07
Last modified:	2018-03-07

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1 entries where 9ZZ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

2D diagram of 9ZZ

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Chemical Component Summary
Name	Erythrosin
Systematic Name (OpenEye OEToolkits)	2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid
Formula	C₂₀ H₈ I₄ O₅
Molecular Weight	835.892
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I)I)I)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I)I)I)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)
InChIKey	InChI	1.03	LAINPTZBIXYTIZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	27873
ChEMBL	CHEMBL1160028
ChEBI	CHEBI:92265

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