Mrv1572004221603502D          

 33 37  0  0  0  0            999 V2000
    3.5027   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -1.0947    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    2.2637    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9569    1.7477    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    3.4268    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2050   -1.1569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.9819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.0690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.6384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    3.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  5  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17  9  2  0  0  0  0
 18  4  1  0  0  0  0
 18 10  2  0  0  0  0
 19  7  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 19  2  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010011

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(Br)C=C2C(OC3=C(Br)C(O)=C(Br)C=C3C22OC(=O)C3=C2C(Cl)=C(Cl)C(Cl)=C3Cl)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H

> <INCHI_KEY>
ZYIBVBKZZZDFOY-UHFFFAOYSA-N

> <FORMULA>
C20H4Br4Cl4O5

> <MOLECULAR_WEIGHT>
785.66

> <EXACT_MASS>
779.554636

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
55.102760000257206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
7.94

> <JCHEM_LOGP>
9.371532030000001

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.605071105095788

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.002404425015822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7925199850766256

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
140.93050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-

> <CAS>
13473-26-2

> <SYNONYMS>
2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; D&C Red 27

$$$$