TWB

[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

Created:	2018-04-17
Last modified:	2019-04-17

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2 entries where TWB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

2D diagram of TWB

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Chemical Component Summary
Name	[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	(6,7-dimethyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid
Formula	C₁₂ H₁₃ O₅ P
Molecular Weight	268.202
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
SMILES	CACTVS	3.385	Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)
InChIKey	InChI	1.03	XVHQGEOFAUWESF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	29148245

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