Marvin  02011018052D          

 15 15  0  0  0  0            999 V2000
    3.9063   -4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -4.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -5.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -5.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -4.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -6.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497   -4.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -6.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208   -6.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <ID>
CHEBI:166055

> <NAME>
trimellitic acid

> <DEFINITION>
Benzene substituted at the 1,2, and 4 positions by carboxy groups.

> <STAR>
3

> <SYNONYM>
TMA; Benzene-1,2,4-tricarboxylic acid; 4-Carboxyphthalic acid; 1,4,5-Benzenetricarboxylic acid; 1,3,4-Benzenetricarboxylic acid; 1,2,4-Tricarboxybenzene; 1,2,4-Benzenetricarboxylic acid

> <IUPAC_NAME>
benzene-1,2,4-tricarboxylic acid

> <FORMULA>
C9H6O6

> <MASS>
210.14030

> <MONOISOTOPIC_MASS>
210.01644

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O

> <INCHI>
InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

> <INCHIKEY>
ARCGXLSVLAOJQL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2214815

> <CAS_REGISTRY_NUMBER>
528-44-9

> <CHEMIDPLUS>
528-44-9

> <NIST_CHEMISTRY_WEBBOOK>
528-44-9

$$$$