Mrv0541 02241204212D          

 14 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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   -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
    0.7145    2.8875    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0313

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
WWXBHTZSYYGCSG-UHFFFAOYSA-N

> <FORMULA>
C7H9AsN2O4

> <MOLECULAR_WEIGHT>
260.079

> <EXACT_MASS>
259.977828203

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.998873763180757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(carbamoylamino)phenyl]arsonic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.01729999999999987

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.812072546774399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.496204411110972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6873883837365296

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
45.586099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbarsone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0313

> <NAME>
[4-(Aminocarbonyl-amino)phenyl] arsonic acid

> <CAS>
121-59-5

> <SYNONYMS>
(4-((Aminocarbonyl)amino)phenyl)arsonic acid; 4-Carbamylaminophenylarsonic acid; 4-Ureido-1-phenylarsonic acid; 4-Ureidobenzenearsonic acid; 4-Ureidophenylarsonic acid; Amabevan; Ameban; Amebarsene; Amebarsone; Amibiarson; Aminarson; Aminarsone; Aminarsonum; Aminoarson; Arsambide; Carb-o-sep; Carbamidophenyl-p-arsonic acid; Carbaminophenyl-p-arsonic acid; Carbarson; Carbarsone; Carbarzone; Carbasone; Fenarsone; Histocarb; Histocarb-sol.; Histocarb-soluble; Kutan; Leucarsone; N-Carbamoylarsanilic acid; N-Carbamyl arsanilic acid; p-Arsonophenylurea; p-Carbamidobenzenearsonic acid; p-Carbamidophenylarsonic acid; p-Carbamino phenyl arsonic acid; p-ureidobenzenearsonic acid; Pentarsone; Phenarsone; [4-(Aminocarbonyl-amino)phenyl] arsonate; {4-[(aminocarbonyl)amino]phenyl}arsonic acid

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

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