Mrv1652305271900282D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   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    0.8250    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
    0.7145   -1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000260

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
XMVJITFPVVRMHC-UHFFFAOYSA-N

> <FORMULA>
C6H6AsNO6

> <MOLECULAR_WEIGHT>
263.0365

> <EXACT_MASS>
262.941108346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.081378116736488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.5975999999999999

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.383097085092218

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4307263698080965

> <JCHEM_PKA_STRONGEST_BASIC>
-6.757620152699894

> <JCHEM_POLAR_SURFACE_AREA>
123.57999999999998

> <JCHEM_REFRACTIVITY>
41.352

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitro

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0311

> <NAME>
Roxarsone

> <CAS>
121-19-7

> <SYNONYMS>
(4-Hydroxy-3-nitrobenzene)arsonic acid; (4-hydroxy-3-nitrophenyl)-arsonic acid; (4-hydroxy-3-nitrophenyl)arsonic acid; 2-Nitro-1-hydroxybenzene-4-arsonic acid; 2-Nitrophenol-4-arsonic acid; 3-Nitro; 3-Nitro-10; 3-Nitro-20; 3-Nitro-4-hydroxybenzenearsonic acid; 3-Nitro-4-hydroxyphenylarsonic acid; 3-Nitro-50; 3-Nitro-80; 4-Hydroxy-3-nitrobenzenearsonic acid; 4-Hydroxy-3-nitrophenyl arsonic acid; 4-Hydroxy-3-nitrophenylarsonic acid; Aklomix-3; As-(4-hydroxy-3-nitrophenyl)-Arsonic acid; C6H6AsNO6; Nitrophenolarsonic acid; Nitrophenoloarsonic acid; Ren O-sal; Ren-O-sal; Ristat; Roxarson; Roxarsonum

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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