benzene-1,3-dicarboxylic acid; ethane-1,2-diol; phthalate; phthalic acid

Systemtic Name: benzene-1,3-dicarboxylic acid; ethane-1,2-diol; phthalate; phthalic acid Openeye Name: ethylene glycol; isophthalic acid; phthalate; phthalic acid CAS Name: benzene-1,3-dicarboxylic acid; ethane-1,2-diol; phthalate; phthalic acid IUPAC Name: benzene-1,3-dicarboxylic acid; ethane-1,2-diol; phthalate; phthalic acid Traditional Name: ethylene glycol; isophthalic acid; phthalate; phthalic acid Formula: C26H22O14-2 MolecularWeight: 558.44448

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)O)C(=O)O.C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-].C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CO)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)C(=O)O.C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-].C1=CC(=CC(=C1)C(=O)O)C(=O)O.C(CO)O

InChI

InChI=1S/3C8H6O4.C2H6O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*9-7(10)5-3-1-2-4-6(5)8(11)12;3-1-2-4/h3*1-4H,(H,9,10)(H,11,12);3-4H,1-2H2/p-2