Mrv0541 02241205372D          

 26 30  0  0  0  0            999 V2000
   -0.4595   -2.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -0.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -2.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.0795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.0082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.7820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -2.1693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.0238    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    0.5161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.5320    0.0000 Cl  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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  5 24  1  0  0  0  0
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 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2132

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H5Cl11O/c15-4-3-5-1(10(19,6(4)16)13(3,22)23)2-9(26-5)12(21)8(18)7(17)11(2,20)14(12,24)25/h1-3,5,9H

> <INCHI_KEY>
SNNGTBHAGXUFGV-UHFFFAOYSA-N

> <FORMULA>
C14H5Cl11O

> <MOLECULAR_WEIGHT>
579.172

> <EXACT_MASS>
573.691419559

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15766293379585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,5,6,7,12,13,14,14,15,15-undecachloro-9-oxapentacyclo[9.2.1.1⁴,⁷.0²,¹⁰.0³,⁸]pentadeca-5,12-diene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
5.123694477666666

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.327573028609383

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19252745171322

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
111.81499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,5,6,7,12,13,14,14,15,15-undecachloro-9-oxapentacyclo[9.2.1.1⁴,⁷.0²,¹⁰.0³,⁸]pentadeca-5,12-diene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2132

> <NAME>
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9- dimethanodibenzofuran

> <CAS>
31107-44-5

> <SYNONYMS>
DECHLORANE 602

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ether; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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