ChEBI


 12 12  0  0  0  0  0  0  0  0  1 V2000
   12.6894  -35.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5376  -35.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3858  -35.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339  -35.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339  -33.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -33.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303  -33.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303  -35.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -35.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821  -31.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303  -31.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339  -31.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <ID>
CHEBI:27990

> <NAME>
3-ethoxybenzoic acid

> <DEFINITION>
An ethoxybenzoic acid carrying an ethoxy substituent at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1499; CHEBI:20014

> <SYNONYM>
3-Ethoxybenzoic acid; 3-Ethoxybenzoate

> <IUPAC_NAME>
3-ethoxybenzoic acid

> <FORMULA>
C9H10O3

> <MASS>
166.17390

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
CCOc1cccc(c1)C(O)=O

> <INCHI>
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

> <INCHIKEY>
DTFQMPQJMDEWKJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
509159

> <CAS_REGISTRY_NUMBER>
621-51-2

> <REAXYS_REGISTRY_NUMBER>
509159

> <CHEMIDPLUS>
621-51-2

> <KEGG_COMPOUND_ACCESSION>
C02363

$$$$