Mrv0541 09061400452D          

 13 13  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
    0.0000   -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    0.8250    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
    0.7145    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    2.0625    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
    1.5395   -1.2375    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
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000264

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)

> <INCHI_KEY>
FUUFQLXAIUOWML-UHFFFAOYSA-N

> <FORMULA>
C6H6AsNO5

> <MOLECULAR_WEIGHT>
247.0371

> <EXACT_MASS>
246.946193724

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.225833391286972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-nitrophenyl)arsonic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.8819999999999997

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486911858356553

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.19594099098468

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
39.3711

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histostat

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0315

> <NAME>
Nitarsone

> <CAS>
98-72-6

> <SYNONYMS>
(4-Nitrophenyl)-arsonic acid; (4-nitrophenyl)arsonic acid; (p-nitrophenyl)arsonic acid; 4-(Hydroxy(oxido)amino)phenylarsonic acid; 4-Nitrobenzenearsonic acid; 4-Nitrophenylarsonic acid; Arsonic acid, 4-nitrophenyl; C6H6AsNO5; Hep-A-Stat; Histostat; Histostat 50; Histostat-50; Nitarson; p-Nitro-Benzenearsonic acid; p-Nitrobenzenearsonic acid; p-Nitrophenylarsonic acid

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

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