Marvin  11040509172D          

  9  9  0  0  0  0            999 V2000
   -0.7457    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:49584

> <NAME>
4-ethylphenol

> <DEFINITION>
A member of the class of  phenols carrying an ethyl substituent at position 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:49582; CHEBI:31126

> <SYNONYM>
Paraethylphenol; para-Ethylphenol; p-Ethylphenol; p-Ethylphenol; 4-ethylphenol; 4-Ethylphenol; 1-Hydroxy-4-ethylbenzene; 1-Ethyl-4-hydroxybenzene

> <IUPAC_NAME>
4-ethylphenol

> <FORMULA>
C8H10O

> <MASS>
122.16440

> <MONOISOTOPIC_MASS>
122.07316

> <CHARGE>
0

> <SMILES>
CCc1ccc(O)cc1

> <INCHI>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

> <INCHIKEY>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123-07-9

> <REAXYS_REGISTRY_NUMBER>
1363317

> <CHEMIDPLUS>
123-07-9

> <KEGG_COMPOUND_ACCESSION>
C13637

> <KNAPSACK_ACCESSION>
C00029528

> <METACYC_ACCESSION>
CPD-10596

> <NIST_CHEMISTRY_WEBBOOK>
123-07-9

> <PDBECHEM_ACCESSION>
ETY

> <WIKIPEDIA_ACCESSION>
4-Ethylphenol

> <PUBMED_CITATION>
11724248; 22908955; 23311591; 24444954

$$$$