Ketcher 01031800502D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  1  3  2  0     0  0
 10  3  1  0     0  0
  4  2  2  0     0  0
  4 11  1  0     0  0
  4  5  1  0     0  0
  6  5  2  0     0  0
  3  6  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  8 10  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
M  END
> <ID>
CHEBI:8050

> <NAME>
phenacetin

> <DEFINITION>
A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group.

> <STAR>
3

> <SYNONYM>
Phenacetin; N-(4-ethoxyphenyl)acetamide; Acetphenetidin; Acetophenetin; Acetophenetidine; Acetophenetidin; 4-Ethoxyacetanilide; 1-Acetamido-4-ethoxybenzene

> <IUPAC_NAME>
N-(4-ethoxyphenyl)acetamide

> <INN>
Phenacetinum; Phenacetine; phenacetin; Fenacetina

> <BRAND_NAME>
Contradouleur; Contradol; Commotional; Codempiral; Achrocidin

> <FORMULA>
C10H13NO2; C10H13NO2

> <MASS>
179.216

> <MONOISOTOPIC_MASS>
179.09463

> <CHARGE>
0

> <SMILES>
C=1C=C(OCC)C=CC1NC(C)=O

> <INCHI>
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <INCHIKEY>
CPJSUEIXXCENMM-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
62-44-2

> <REAXYS_REGISTRY_NUMBER>
1869238

> <CHEMIDPLUS>
62-44-2

> <DRUGBANK_ACCESSION>
DB03783

> <KEGG_COMPOUND_ACCESSION>
C07591

> <KEGG_DRUG_ACCESSION>
D00569

> <LINCS_ACCESSION>
LSM-2851

> <NIST_CHEMISTRY_WEBBOOK>
62-44-2

> <PDBECHEM_ACCESSION>
N4E

> <WIKIPEDIA_ACCESSION>
Phenacetin

> <PUBMED_CITATION>
24201458; 24447449

$$$$