Marvin  09220616442D          

 12 12  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  8  1  0  0  0  0
  4  3  1  0  0  0  0
 10  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <ID>
CHEBI:29069

> <NAME>
phthalic acid

> <DEFINITION>
A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26093; CHEBI:44902; CHEBI:8174; CHEBI:14832

> <SYNONYM>
PHTHALIC ACID; Phthalic acid; ortho-phthalic acid; o-benzenedicarboxylic acid; 1,2-Benzenedicarboxylic acid

> <IUPAC_NAME>
benzene-1,2-dicarboxylic acid

> <FORMULA>
C8H6O4

> <MASS>
166.13084

> <MONOISOTOPIC_MASS>
166.02661

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccccc1C(O)=O

> <INCHI>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

> <INCHIKEY>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
608199

> <CAS_REGISTRY_NUMBER>
88-99-3

> <GMELIN_REGISTRY_NUMBER>
27343

> <REAXYS_REGISTRY_NUMBER>
608199

> <CHEMIDPLUS>
88-99-3

> <DRUGBANK_ACCESSION>
DB02746

> <KEGG_COMPOUND_ACCESSION>
C01606

> <NIST_CHEMISTRY_WEBBOOK>
88-99-3

> <PDBECHEM_ACCESSION>
PHT

> <WIKIPEDIA_ACCESSION>
Phthalic_acid

> <PUBMED_CITATION>
10682108; 15016950; 16804812; 9838120

$$$$