Marvin  02071117322D          

  7  6  0  0  0  0            999 V2000
   12.4861  -12.9348    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4861  -12.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7720  -13.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2001  -13.3470    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7715  -14.1755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0563  -12.9338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0563  -13.7583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <ID>
CHEBI:39285

> <NAME>
chloropicrin

> <DEFINITION>
A C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union.

> <STAR>
3

> <SYNONYM>
trichloronitromethane; Trichlornitromethan; Cl3CNO2; Chlorpikrin; chloropicrin; CCl3NO2; 1,1,1-trichloronitromethane

> <IUPAC_NAME>
trichloro(nitro)methane

> <FORMULA>
CCl3NO2

> <MASS>
164.37500

> <MONOISOTOPIC_MASS>
162.89946

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)C(Cl)(Cl)Cl

> <INCHI>
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7

> <INCHIKEY>
LFHISGNCFUNFFM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1756135

> <CAS_REGISTRY_NUMBER>
76-06-2

> <GMELIN_REGISTRY_NUMBER>
240197

> <REAXYS_REGISTRY_NUMBER>
1756135

> <CHEMIDPLUS>
76-06-2

> <KEGG_COMPOUND_ACCESSION>
C18445

> <NIST_CHEMISTRY_WEBBOOK>
76-06-2

> <PESTICIDES_ACCESSION>
chloropicrin

> <WIKIPEDIA_ACCESSION>
Chloropicrin

> <PUBMED_CITATION>
18207489; 19287772; 22516760; 23958081; 24475954; 24548678; 24618853; 25279758; 25531174; 2920227; 3605008

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