Mrv0541 02241204422D
19 21 0 0 0 0 999 V2000
0.9130 -0.8764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -0.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 -0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2208 -0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 0.3498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5798 -0.8764 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5179 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0700 -2.4457 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -2.7887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 -2.4457 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
6 15 1 0 0 0 0
15 16 1 0 0 0 0
4 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
2 18 2 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
T3D2146
> <DATABASE_NAME>
t3db
> <SMILES>
ClC1=C(Cl)C=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H
> <INCHI_KEY>
LVYBAQIVPKCOEE-UHFFFAOYSA-N
> <FORMULA>
C12H2Cl6O
> <MOLECULAR_WEIGHT>
374.862
> <EXACT_MASS>
371.823680928
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
32.07543982182699
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5,6,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
> <ALOGPS_LOGP>
7.06
> <JCHEM_LOGP>
6.775515154999999
> <ALOGPS_LOGS>
-5.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.946658369474901
> <JCHEM_POLAR_SURFACE_AREA>
13.14
> <JCHEM_REFRACTIVITY>
80.0556
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
> <JCHEM_VEBER_RULE>
1
> <T3DB_ID>
T3D2146
> <NAME>
1,2,3,4,7,8-Hexachlorodibenzofuran
> <CAS>
70648-26-9
> <SYNONYMS>
1,2,3,4,7,8-Hexa polychlorinated dibenzofuran; 1,2,3,4,7,8-HxCDF; HCDF; PCDF 118
> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound
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