Mrv0541 09051417112D          

 22 26  0  0  0  0            999 V2000
    1.6338   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.3964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -0.2074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -0.9977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -1.1966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.5286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.8651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.8900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    1.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.9173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0855

> <DATABASE_NAME>
t3db

> <SMILES>
ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

> <INCHI_KEY>
GVYLCNUFSHDAAW-UHFFFAOYSA-N

> <FORMULA>
C10Cl12

> <MOLECULAR_WEIGHT>
545.543

> <EXACT_MASS>
539.626232484

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41149637207154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decane

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.633099401999999

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
92.35879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0855

> <NAME>
Mirex

> <CAS>
2385-85-5

> <SYNONYMS>
1, 3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-, dimer; 1,2,3,4,5,5,6,7,8,9,10,10-Dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane; 1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiene dimer; 1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-, dimer; Bichlorendo; Caswell No. 411; CG-1283; Cyclopentadiene, 1,2,3,4,5,5-hexachloro-, dimer; Cyclopentadiene, hexachloro-, dimer; Dechloran plus; Dechlorane; Dechlorane 4070; Dechlorane 515; Dechlorane plus; Dechlorane Plus 515; Dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene; Dodecachloropentacyclo(3.2.2.02,6,03,9,05,10)decane; Dodecachloropentacyclo(5.2.1.0(2,6).0(3,9).0(5,8))decane; Dodecachloropentacyclo(5.2.1.02,6.03,9.05,8)decane; Dodecachloropentacyclodecane; Dodecaclor; Ferriamicide; Fire ant bait; Hexachlorocyclopentadiene dimer; Hexachloropentadiene dimer; Paramex; Perchlordecone; Perchlorodihomocubane; Perchloropentacyclo(5.2.1.0(2,6).0(3,9).0(5,8))decane; Perchloropentacyclo(5.2.1.02,6.03,9.05,8)decane; Perchloropentacyclo(5.3.0.0(2,6).0(3,9).0(4,8))decane; Perchloropentacyclodecane; Perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane; Perchloropentacyclo[5.2.1.02,6.03,9.05,8]decane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Metabolite; Synthetic Compound

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