Marvin  06250711352D          

  8  8  0  0  0  0            999 V2000
    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
   -0.7145    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
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:16101

> <NAME>
ethylbenzene

> <DEFINITION>
An  alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45136; CHEBI:4898; CHEBI:14229; CHEBI:23999

> <SYNONYM>
PHENYLETHANE; Phenylethane; Ethylenzene; Ethylbenzol; ethylbenzene; Ethylbenzene; Aethylbenzol; alpha-methyltoluene

> <IUPAC_NAME>
ethylbenzene

> <FORMULA>
C8H10

> <MASS>
106.16500

> <MONOISOTOPIC_MASS>
106.07825

> <CHARGE>
0

> <SMILES>
CCc1ccccc1

> <INCHI>
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHIKEY>
YNQLUTRBYVCPMQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1901871

> <CAS_REGISTRY_NUMBER>
100-41-4

> <GMELIN_REGISTRY_NUMBER>
2990

> <REAXYS_REGISTRY_NUMBER>
1901871

> <DRUGBANK_ACCESSION>
DB01722

> <KEGG_COMPOUND_ACCESSION>
C07111

> <METACYC_ACCESSION>
ETHYLBENZENE

> <NIST_CHEMISTRY_WEBBOOK>
100-41-4

> <WIKIPEDIA_ACCESSION>
Ethylbenzene

$$$$