Marvin  07251108562D          

 14 14  0  0  0  0            999 V2000
    8.6151  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006   -9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9006  -11.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6151  -11.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861  -11.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717  -11.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -8.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -9.8165    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7571  -10.2290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0440  -10.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295   -9.8165    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    9.3295   -8.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522  -10.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  7  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <ID>
CHEBI:35817

> <NAME>
roxarsone

> <DEFINITION>
An organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl.

> <STAR>
3

> <SYNONYM>
NSC-2101; 4-hydroxy-3-nitrophenylarsonic acid; 4-hydroxy-3-nitrobenzenearsonic acid; 3-nitro-4-hydroxyphenylarsonic acid; 3-nitro-4-hydroxybenzenearsonic acid; 2-nitro-1-hydroxybenzene-4-arsonic acid

> <IUPAC_NAME>
(4-hydroxy-3-nitrophenyl)arsonic acid

> <INN>
roxarsonum; roxarsone; roxarson

> <BRAND_NAME>
Ren-O-Sal; 3-Nitro

> <FORMULA>
C6H6AsNO6

> <MASS>
263.03650

> <MONOISOTOPIC_MASS>
262.94111

> <CHARGE>
0

> <SMILES>
Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O

> <INCHI>
InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)

> <INCHIKEY>
XMVJITFPVVRMHC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1976533

> <CAS_REGISTRY_NUMBER>
121-19-7

> <GMELIN_REGISTRY_NUMBER>
1221211

> <REAXYS_REGISTRY_NUMBER>
1976533

> <CHEMIDPLUS>
121-19-7

> <LINCS_ACCESSION>
LSM-5383

> <WIKIPEDIA_ACCESSION>
Roxarsone

> <PUBMED_CITATION>
12724787; 12731831; 12731832; 18414637; 21388897

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