043

4-(3-bromophenyl)-2,4-dioxobutanoic acid

Created:	2011-06-06
Last modified:	2012-11-02

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1 entries where 043 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of 043

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Chemical Component Summary
Name	4-(3-bromophenyl)-2,4-dioxobutanoic acid
Systematic Name (OpenEye OEToolkits)	4-(3-bromophenyl)-2,4-bis(oxidanylidene)butanoic acid
Formula	C₁₀ H₇ Br O₄
Molecular Weight	271.064
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(Br)ccc1)CC(=O)C(=O)O
SMILES	CACTVS	3.370	OC(=O)C(=O)CC(=O)c1cccc(Br)c1
SMILES	OpenEye OEToolkits	1.7.2	c1cc(cc(c1)Br)C(=O)CC(=O)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)C(=O)CC(=O)c1cccc(Br)c1
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1cc(cc(c1)Br)C(=O)CC(=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey	InChI	1.03	DLBFPLZJXXVHIG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	493414

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