3JM

3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid

Created:	2014-08-27
Last modified:	2020-06-05

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1 entries where 3JM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

2D diagram of 3JM

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Chemical Component Summary
Name	3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
Synonyms	3-carboxy-ethyl-phthalic acid
Systematic Name (OpenEye OEToolkits)	3-(3-hydroxy-3-oxopropyl)phthalic acid
Formula	C₁₁ H₁₀ O₆
Molecular Weight	238.193
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cccc(c1C(=O)O)CCC(=O)O
SMILES	CACTVS	3.385	OC(=O)CCc1cccc(C(O)=O)c1C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CCc1cccc(C(O)=O)c1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey	InChI	1.03	KVTUASDNLLIPPQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86287500

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