Mrv0541 02241204212D          

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.1250    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7125    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  6  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000261

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.NC1=CC(=CC=C1O)[As]=[As]C1=CC=C(O)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H

> <INCHI_KEY>
VLAXZGHHBIJLAD-UHFFFAOYSA-N

> <FORMULA>
C12H14As2Cl2N2O2

> <MOLECULAR_WEIGHT>
439.001

> <EXACT_MASS>
437.88642595

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.22719924965375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-[2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]phenol dihydrochloride

> <JCHEM_LOGP>
1.9161999999999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.677521253307479

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.075307504576745

> <JCHEM_PKA_STRONGEST_BASIC>
4.349927617600895

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
64.31120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]phenol dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0312

> <NAME>
4,4-Arsenobis(2-aminophenol) dihydrochloride

> <CAS>
139-93-5

> <SYNONYMS>
3,3'-Diamino-4, 4'-dihydroxyarsenobenzene dihydrochloride; 3,3'-Diamino-4,4'-dihydroxyarsenobenzene dihydrochloride; 4,4'-(1,2-Diarsenediyl)bis(2-aminophenol) dihydrochloride; 4,4'-(Diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride; 4,4'-Arsenobis(2-aminophenol) dihydrochloride; 6,6'-Dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride; Arsabenzosol; Arsaminol; Arsenobenzol; Arsenobenzol dihydrochloride; Arsenphenolamine hydrochloride; Arsphenamine; Diarsenol; Ehrlich 606; Eparsenol; Kharsivan; Novarsol; Phenarsenamine; Phenol, {4,4'-arsenobis[2-amino-,} dihydrochloride; Salavarsan; Salvarsan; Sanluol; Sodium arsenobenzol; Tanvarsan

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Organometallic; Drug; Synthetic Compound

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