Mrv0541 02241204362D          

 12 11  0  0  0  0            999 V2000
    1.0461    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   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  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
  8  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
M  END
> <DATABASE_ID>
T3D1661

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NCCCCCCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

> <INCHI_KEY>
RRAMGCGOFNQTLD-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.1931

> <EXACT_MASS>
168.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.16278420937039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-diisocyanatohexane

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.2096957359999996

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.319618260590983

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
43.4194

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethylene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1661

> <NAME>
Hexamethylene diisocyanate

> <CAS>
822-06-0

> <SYNONYMS>
1,6-Diisocyanatohexane; 1,6-Hexamethylene diisocyanate; 1,6-hexane diisocyanate; 1,6-Hexanediol diisocyanate; 1,6-Hexylene diisocyanate; Desmodur h; HDI; Hexamethylene 1,6-diisocyanate; Hexamethylene diisocyanic acid; Hexamethylene-1,6-diisocyanate; Hexane 1,6-diisocyanate; HEXANE,1,6-DIISOCYANATE; HMDI; Isocyanic acid, diester with 1,6-hexanediol; Isocyanic acid, hexamethylene ester; Isocyanic acid, hexamethylene ester (8ci); Metyleno-bis-fenyloizocyjanian; Poly(hexamethylene dIIsocyanate); Szesciometylenodwuizocyjanian

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

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