Marvin  08141211542D          

 15 15  0  0  0  0            999 V2000
   12.3547   -7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -7.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513   -8.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381   -9.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6249   -8.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6249   -7.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3547   -6.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7812   -7.5323    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4944   -7.9470    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6415   -6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7812   -6.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3381  -10.0037    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6249  -10.4184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0513  -10.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270   -6.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 10 15  1  0  0  0  0
M  CHG  4   8   1   9  -1  12   1  13  -1
M  END
> <ID>
CHEBI:67130

> <NAME>
2,4-dinitrophenetole

> <DEFINITION>
An aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups.

> <STAR>
3

> <SYNONYM>
2,4-dinitrophenyl ethyl ether

> <IUPAC_NAME>
1-ethoxy-2,4-dinitrobenzene

> <FORMULA>
C8H8N2O5

> <MASS>
212.15950

> <MONOISOTOPIC_MASS>
212.04332

> <CHARGE>
0

> <SMILES>
CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O

> <INCHI>
InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3

> <INCHIKEY>
YSOKMOXAGMIZFZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1884582

> <CAS_REGISTRY_NUMBER>
610-54-8

> <REAXYS_REGISTRY_NUMBER>
1884582

> <CHEMIDPLUS>
610-54-8

> <PUBMED_CITATION>
1650428; 5677031

$$$$