Marvin  07090710492D          

 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
    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
    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
   -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  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  3  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <ID>
CHEBI:15702

> <NAME>
terephthalic acid

> <DEFINITION>
A benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9452; CHEBI:26870

> <SYNONYM>
TPA; terephthalic acid; Terephthalic acid; para-benzenedicarboxylic acid; p-benzenedicarboxylic acid; 1,4-Benzenedicarboxylic acid

> <IUPAC_NAME>
benzene-1,4-dicarboxylic acid

> <FORMULA>
C8H6O4

> <MASS>
166.13084

> <MONOISOTOPIC_MASS>
166.02661

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccc(cc1)C(O)=O

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

> <INCHIKEY>
KKEYFWRCBNTPAC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1909333

> <CAS_REGISTRY_NUMBER>
100-21-0

> <GMELIN_REGISTRY_NUMBER>
50561

> <REAXYS_REGISTRY_NUMBER>
1909333

> <CHEMIDPLUS>
100-21-0

> <KEGG_COMPOUND_ACCESSION>
C06337

> <METACYC_ACCESSION>
TEREPHTHALATE

> <NIST_CHEMISTRY_WEBBOOK>
100-21-0

> <WIKIPEDIA_ACCESSION>
Terephthalic_acid

> <PUBMED_CITATION>
24101250; 24473302; 24527803

$$$$