Mrv0541 01131514542D          

 11 11  0  0  0  0            999 V2000
    7.1766   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910   -7.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -9.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3200   -7.8724    0.0000 C   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  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <ID>
CHEBI:84279

> <NAME>
vinyl benzoate

> <DEFINITION>
An  enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism.

> <STAR>
3

> <SYNONYM>
benzoic acid vinyl ester

> <IUPAC_NAME>
ethenyl benzoate

> <FORMULA>
C9H8O2

> <MASS>
148.15860

> <MONOISOTOPIC_MASS>
148.05243

> <CHARGE>
0

> <SMILES>
C=COC(=O)c1ccccc1

> <INCHI>
InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2

> <INCHIKEY>
KOZCZZVUFDCZGG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
769-78-8

> <REAXYS_REGISTRY_NUMBER>
2041125

> <CHEMIDPLUS>
769-78-8

> <PUBMED_CITATION>
25518943

$$$$