Mrv0541 02241205232D          

 19 20  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1664

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NC1=CC=C(CC2=CC=C(C=C2)N=C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2

> <INCHI_KEY>
UPMLOUAZCHDJJD-UHFFFAOYSA-N

> <FORMULA>
C15H10N2O2

> <MOLECULAR_WEIGHT>
250.2521

> <EXACT_MASS>
250.074227574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.44458382768059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.8841511283333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3921931876758524

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
73.93920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylmethane diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1664

> <NAME>
Methylene diphenyl diisocyanate

> <CAS>
101-68-8

> <SYNONYMS>
1,1'-methylenebis(4-isocyanatobenzene); 1,1-methylenebis(phenyl)diisocyanate; 1,1-Methylenebis4-isocyanatobenzene; 1-Isocyanato-4-(4-isocyanatobenzyl)benzene; 4, 4'-Diisocyanatodiphenylmethane; 4, 4'-Methylenedi-p-phenylene diisocyanate; 4,4'-,2,4'-,2,2'-Diisocyanatodiphenylmethane; 4,4'-Diisocyanate de diphenylmethane; 4,4'-Diisocyanatodiphenylmethane; 4,4'-Diphenylmethane Diisocyanate; 4,4'-Diphenylmethanediisocyante; 4,4'-methylene bisphenyl diisocyanate; 4,4'-Methylene diphenyl diisocyanate; 4,4'-Methylenebis(phenyl isocyanate); 4,4'-methylenebis(phenylisocyanate); 4,4'-Methylenebis[phenyl isocyanate]; 4,4'-Methylenedi(phenyl diisocyanate); 4,4'-Methylenedi(phenyl isocyanate); 4,4'-Methylenedi(phenylene isocyanate); 4,4'-Methylenedi-p-phenylene diisocyanate; 4,4'-methylenediphenyl diisocyanate; 4,4'-Methylenediphenyl isocyanate; 4,4'-Methylenediphenylene diisocyanate; 4,4'-Methylenediphenylene isocyanate; 4,4'-Methylenediphenylene isocyanateThiulin; 4,4-Diphenylmethane disocyanate; 4-4'-Diisocyanate de diphenylmethane; Benzene, {1,1'-methylenebis[4-isocyanato-}; Bis(1,4-isocyanatophenyl)methane; Bis(4-isocyanatophenyl)methane; Bis(p-isocyanatophenyl)methane; Bis(para-isocyanatophenyl)methane; Caradate 30; Crude mdi; Desmodur 44; Desmodur VKS-2, VKS-4, VKS-18; Di-(4-isocyanatophenyl)methane; Difenil-metan-dIIsocianato; Difenylmethaan-dIIsocyanaat; Difenylmethaan-dissocyanaat; Diphenyl methane dIIsocyanate; Diphenylmethan-4,4'-diisocyanat; Diphenylmethane 4,4'-diisocyanate; Diphenylmethane 4,4-diisocyanate; Diphenylmethane dIIsocyanate; Diphenylmethane p,p'-dIIsocyanate; Diphenylmethane-4', 4-diisocyanate; diphenylmethane-4,4'-diisocyanate; Diphenylmethyl dIIsocyanate; Diphenylmethyl dIIsocyanate methylene bisphenyl isocyanate; Generic mdi; Hylene M50; iphenylmethane-4,4'-diisocyanate; Isocyanic acid, ester with diphenylmethane; Isocyanic acid, methylenedi-P-phenylene ester; Isocyanic acid, methylenediphenylene ester; Isonaphthol; Isonate; Isonate 125 MF; Isonate 125M; Isonate 2125M; MBI; MDI; MDR; Methylbisphenyl isocyanate; Methylene bisphenyl isocyanate; Methylene di(phenylene isocyanate); Methylene di-p-phenylene isocyanate; Methylene diphenyl dIIsocyanate and polymeric methylene diphenyl dIIsocyanate; Methylene diphenyl diisocyanic acid; Methylenebis(4,4'-phenyl isocyanate); Methylenebis(4-isocyanatobenzene); Methylenebis(4-phenyl isocyanate); Methylenebis(4-phenylene isocyanate); Methylenebis(4-phenylisocyanate); Methylenebis(p-phenyl isocyanate); Methylenebis(p-phenylene isocyanate); Methylenebis(p-phenylisocyanate); Methylenebis(para-phenyl isocyanate); Methylenebis(para-phenylene isocyanate); Methylenebis(phenylisocyanate); Methylenebisphenyl diisocyanate; Methylenebis[4-isocyanatobenzene]; Methylenebis[4-phenyl isocyanate]; Methylenebis[4-phenylene isocyanate]; Methylenebis[p-phenyl isocyanate]; Methylenebis[p-phenylene isocyanate]; Methylenedi(p-phenyl isocyanate); Methylenedi(p-phenylene dIIsocyanate); Methylenedi(p-phenylene isocyanate); Methylenedi-p-phenyl dIIsocyanate; Methylenedi-p-phenylene dIIsocyanate; Methylenedi-para-phenylene dIIsocyanate; Methylenediphenyl dIIsocyanate; Nacconate 300; Nocconate 300; Non-isomeric-specific mdi; P,p'-diphenylmethane dIIsocyanate; P,p'-methylenebis(phenyl isocyanate); P,p'-methylenebis[phenyl isocyanate]; Para,para'-diphenylmethane dIIsocyanate; Para,para'-methylenebis(phenyl isocyanate); PMDI; Rubinate 44; Rubinate LF-168

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Volatile Isocyanate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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