Marvin  10200515052D          

 10 10  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
   -0.7145    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
    0.0000    1.6500    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
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
  7  1  2  0  0  0  0
  7  9  1  0  0  0  0
  1  5  1  0  0  0  0
  9  2  2  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:38978

> <NAME>
durene

> <DEFINITION>
A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:33180; CHEBI:34038

> <SYNONYM>
Durol; Durene; 2,5-dimethyl-p-xylene; 1,2,4,5-Tetramethylbenzene

> <IUPAC_NAME>
1,2,4,5-tetramethylbenzene

> <FORMULA>
C10H14

> <MASS>
134.21816

> <MONOISOTOPIC_MASS>
134.10955

> <CHARGE>
0

> <SMILES>
Cc1cc(C)c(C)cc1C

> <INCHI>
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3

> <INCHIKEY>
SQNZJJAZBFDUTD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1903393

> <CAS_REGISTRY_NUMBER>
95-93-2

> <GMELIN_REGISTRY_NUMBER>
101593

> <REAXYS_REGISTRY_NUMBER>
1903393

> <CHEMIDPLUS>
95-93-2

> <KEGG_COMPOUND_ACCESSION>
C14534

> <NIST_CHEMISTRY_WEBBOOK>
95-93-2

> <WIKIPEDIA_ACCESSION>
Durene

> <PUBMED_CITATION>
11530642; 21319859; 24315030

$$$$