Mrv0541 02241204562D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0316

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1)[As](O)(=O)O[Na]

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
OUFRIWNNMFWZTM-UHFFFAOYSA-M

> <FORMULA>
C6H7AsNNaO3

> <MOLECULAR_WEIGHT>
239.036

> <EXACT_MASS>
238.953959187

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.892766168568187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
1.1525999999999998

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.961435961946524

> <JCHEM_PKA_STRONGEST_BASIC>
2.8322429327994847

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
35.5324

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atoxyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0316

> <NAME>
Sodium arsanilate

> <CAS>
127-85-5

> <SYNONYMS>
(4-Aminophenyl)arsonic acid sodium salt; (4-Aminophenyl)arsonic acid sodium tetrahydrate; Anhydrous sodium arsanilate; Arsamin; Arsanilic acid sodium salt; Arsanilic acid sodium salt tetrahydrate; Arsanilic acid, monosodium salt, tetrahydrate; Arsinosolvin; Atoxyl; monosodium (4-aminophenyl)arsonate; Nuarsol; Piglet pro-gen V; Pro-gen sodium; Protoxyl; Soamin; Sodium aminarsonate; Sodium aminophenol arsonate; Sodium aminophenylarsonate; Sodium anilarsonate; Sodium aniline-arsonate; Sodium arsanilate tetrahydrate; Sodium arsanilic acid; Sodium arsenilate; Sodium arsonilate; sodium hydrogen (4-aminophenyl)arsonate; sodium hydrogen 4-aminophenylarsonate; Sodium p-aminobenzenearsonate; Sodium p-aminophenylarsonate; Sodium p-aminophenylarsonate tetrahydrate; Sodium p-arsanilate; Sodium-analine arsonate; Sonate; Trypoxyl

> <TYPES>
Arsenic Compound; Organic Compound; Amine; Organometallic; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

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