Mrv0541 02241204362D          

 19 20  0  0  0  0            999 V2000
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1673

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2

> <INCHI_KEY>
KORSJDCBLAPZEQ-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O2

> <MOLECULAR_WEIGHT>
262.3474

> <EXACT_MASS>
262.168127958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.909156236984764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.179045627666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.629190472628879

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
71.39880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HMDI

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1673

> <NAME>
Methylene bis(4-cyclohexylisocyanate)

> <CAS>
5124-30-1

> <SYNONYMS>
1,1'-methylenebis(4-isocyanatocyclohexane); 1,1-Methylenebis(4-isocyanatocyclohexane); 4,4'-Diisocyanato-methylenedicyclohexane; 4,4'-Diisocyanatodicyclohexylmethane; 4,4'-HMDI; 4,4'-Methylene-bis(cyclohexyl isocyanate); 4,4'-Methylenedi(cyclohexyl isocyanate); 4,4'-Methylenedicyclohexyl diisocyanate; Bis(4-isocyanatocyclohexyl)methane; Dicyclohexylmethane 4,4'-diisocyanate; Dicyclohexylmethane-4,4'-di-isocyanate; Dicyclohexylmethane-4,4'-diisocyanate; HMDI; Hydrogenated mdi; Hylene w; Isocyanic acid, methylenedi-4,1-cyclohexylene ester; Methylene bis(4-cyclohexylisocyanic acid); Methylene bis-(4-cyclohexylisocyanate); Methylenebis(4-cyclohexylisocyanate); Nacconate H 12

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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