A0B

Phloxine B

Created:	2017-08-08
Last modified:	2020-06-05

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1 entries where A0B is found as a standalone ligand

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Chemical Details
Formal Charge	-1
Atom Count	36
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

2D diagram of A0B

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Chemical Component Summary
Name	Phloxine B
Synonyms	Cyanosine
Systematic Name (OpenEye OEToolkits)	2,4,5,7-tetrakis(bromanyl)-9-[2-carboxy-3,4,5,6-tetrakis(chloranyl)phenyl]-6-oxidanylidene-xanthen-3-olate
Formula	C₂₀ H₃ Br₄ Cl₄ O₅
Molecular Weight	784.663
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
SMILES	OpenEye OEToolkits	2.0.6	c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br
Canonical SMILES	CACTVS	3.385	OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br
InChI	InChI	1.03	InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1
InChIKey	InChI	1.03	RIVZUHBWXRGVOG-UHFFFAOYSA-M

Related Resource References

Resource Name	Reference
PubChem	137348882

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