Mrv0541 02241204352D          

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    1.5914    2.6756    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2324    3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2943    4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1321

> <DATABASE_NAME>
t3db

> <SMILES>
O([As]1C2=CC=CC=C2OC2=CC=CC=C12)[As]1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H16As2O3/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)29-26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16H

> <INCHI_KEY>
VCRZAKVGPJFABU-UHFFFAOYSA-N

> <FORMULA>
C24H16As2O3

> <MOLECULAR_WEIGHT>
502.2252

> <EXACT_MASS>
501.953137212

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93346590762594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(10H-phenoxarsinin-10-yloxy)-10H-phenoxarsinine

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
6.444799999999999

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.087579641787374

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
103.61300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,10'-oxydiphenoxarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1321

> <NAME>
Phenarsazine oxide

> <CAS>
58-36-6

> <SYNONYMS>
10,10'-Bis(phenoxyarsinyl) oxide; 10,10'-Oxidiphenoxarsine; 10,10'-Oxybis-10H-phenoxarsine; 10,10'-Oxybisphenoxarsine; 10,10'-Oxybisphenoxy-arsine; 10,10'-Oxydiphenoxarsine; 10-10' Oxybisphenoxyarsine; 2'-Adenylic acid; AMP 2'-phosphate; Bis(10-phenoxarsinyl)oxide; Bis(10-phenoxarsyl) oxide; Bis(10-phenoxyarsinyl) oxide; Bis(phenoxarsin-10-yl) ether; Diphenoxarsin-10-yl oxide; Phenoxaksine oxide; Phenoxarsine oxide; Vinadine; Vinyzene

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

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