0YX

(5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid

Created:	2012-09-18
Last modified:	2012-12-14

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1 entries where 0YX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	12

2D diagram of 0YX

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Chemical Component Summary
Name	(5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic acid
Systematic Name (OpenEye OEToolkits)	[5-bromanyl-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
Formula	C₂₁ H₂₈ Br O₅ P
Molecular Weight	471.322
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc2cc(c(OCc1cccc(OCCCCCCCC)c1)cc2)P(=O)(O)O
SMILES	CACTVS	3.370	CCCCCCCCOc1cccc(COc2ccc(Br)cc2[P](O)(O)=O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCOc1cccc(c1)COc2ccc(cc2P(=O)(O)O)Br
Canonical SMILES	CACTVS	3.370	CCCCCCCCOc1cccc(COc2ccc(Br)cc2[P](O)(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCOc1cccc(c1)COc2ccc(cc2P(=O)(O)O)Br
InChI	InChI	1.03	InChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25)
InChIKey	InChI	1.03	XTZIHTNEICPHNT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	70679365

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