Mrv0541 02241204362D          

 16 16  0  0  0  0            999 V2000
    1.7111   -0.7752    0.0000 C   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
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1662

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

> <INCHI_KEY>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O2

> <MOLECULAR_WEIGHT>
222.2835

> <EXACT_MASS>
222.13682783

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.73076451972792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.125969815666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187944145188181

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
59.25140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isophorone diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1662

> <NAME>
Isophorone diisocyanate

> <CAS>
4098-71-9

> <SYNONYMS>
3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate; 3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate; IPDI; Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester; Isophorone diamine dIIsocyanate; Isophorone diisocyanic acid

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

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