Marvin  06210614422D          

 12 11  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 As  0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  7  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   9  -1  12   1
M  END
> <ID>
CHEBI:36049

> <NAME>
sodium arsanilate

> <STAR>
3

> <SYNONYM>
sodium p-aminophenylarsonate; sodium hydrogen 4-aminophenylarsonate; sodium anilarsonate; sodium aminarsonate; monosodium (4-aminophenyl)arsonate; Atoxyl; arsanilic acid sodium salt; Arsamin; (4-aminophenyl)arsonic acid sodium salt

> <IUPAC_NAME>
sodium hydrogen (4-aminophenyl)arsonate

> <FORMULA>
C6H7AsNNaO3

> <MASS>
239.03609

> <MONOISOTOPIC_MASS>
238.95396

> <CHARGE>
0

> <SMILES>
[Na+].Nc1ccc(cc1)[As](O)([O-])=O

> <INCHI>
InChI=1S/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1

> <INCHIKEY>
OUFRIWNNMFWZTM-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
5789398

> <CAS_REGISTRY_NUMBER>
127-85-5

> <CHEMIDPLUS>
127-85-5

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