Mrv0541 02241204562D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   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
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000258

> <DATABASE_NAME>
chemdb

> <SMILES>
C[As](O)(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/CH5AsO3.Na/c1-2(3,4)5;/h1H3,(H2,3,4,5);/q;+1/p-1

> <INCHI_KEY>
JITOKQVGRJSHHA-UHFFFAOYSA-M

> <FORMULA>
CH4AsNaO3

> <MOLECULAR_WEIGHT>
161.952

> <EXACT_MASS>
161.927410086

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.680994008440475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen methylarsonate

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.0953

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.176314811953816

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
10.683

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MSMA

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0309

> <NAME>
Methylarsonic acid, monosodium salt

> <CAS>
2163-80-6

> <SYNONYMS>
Ansar 170; Ansar 170L; Ansar 529; Ansar 529 HC; Ansar 6.6; Asazol; Bueno; Bueno 6; Daconate; Daconate 6; Dal-e-rad; Dal-E-Rad 120; Drexar; Gepiron; Herb-all; Herban N; Merge; Merge 823; Mesamate; Mesamate concentrate; Mesamate H.C; Mesamate-400; Mesamate-600; Methylarsonate, monosodium salt; Monate; Monex; Monoban; Monomethylarsonic acid sodium salt; Monosodium acid methanearsonate; Monosodium acid metharsonate; Monosodium methane arsenate; Monosodium methanearsenate; Monosodium methanearsonate; Monosodium methanearsonic acid; Monosodium methylarsonate; MSMA; Phyban; Phyban H.C.; Silvisar 550; Sodium acid methanearsonate; Sodium hydrogen methylarsonate; Sodium methanearsonate; Sodium methylarsonate; Super arsonate; Target MSMA; Trans-vert; Weed-hoe-108

> <TYPES>
Arsenic Compound; Organic Compound; Pesticide; Organometallic; Household Toxin; Synthetic Compound

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