Marvin  01290911302D          

 11 11  0  0  0  0            999 V2000
   13.5169   -6.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5169   -7.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024   -6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024   -7.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0879   -6.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0879   -7.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -5.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2314   -6.3217    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -8.7967    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3735   -6.3217    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5168   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <ID>
CHEBI:19333

> <NAME>
2,4,6-trichloroanisole

> <DEFINITION>
A monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group.

> <STAR>
3

> <SYNONYM>
Tyrene; Methyl 2,4,6-trichlorophenyl ether; 2,4,6-trichloroanisole; 1,3,5-Trichloro-2-methoxybenzene

> <IUPAC_NAME>
1,3,5-trichloro-2-methoxybenzene

> <FORMULA>
C7H5Cl3O

> <MASS>
211.47210

> <MONOISOTOPIC_MASS>
209.94060

> <CHARGE>
0

> <SMILES>
COc1c(Cl)cc(Cl)cc1Cl

> <INCHI>
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

> <INCHIKEY>
WCVOGSZTONGSQY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
87-40-1

> <CHEMIDPLUS>
87-40-1

> <KEGG_COMPOUND_ACCESSION>
C11510

> <NIST_CHEMISTRY_WEBBOOK>
87-40-1

$$$$