Mrv1652303202019022D          

  7  6  0  0  0  0            999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    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
  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
M  END
> <DATABASE_ID>
T3D4900

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.270253988639562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-1-ol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6944592760000001

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942866485467

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922593901992567

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.336899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4900

> <NAME>
1-Hexanol

> <CAS>
111-27-3

> <SYNONYMS>
1-Hexyl alcohol; 1-Hydroxyhexane; Alcohol C-6; Alcohol(C6); Amylcarbinol; BHL; C6 alcohol; Caproic alcohol; Caproyl alcohol; Cyclohexan-1-ol; Cyclohexanol; Epal 6; Exxal 6; Fatty alcohol(C6); HEX; Hexahydrophenol; Hexalin; Hexan-1-ol; Hexanol; Hexanol-(1); Hexanol-CMPD; Hexyl alcohol; Hexyl alcohol (natural); Hexyl alcohol, active; N-Hexan-1-ol; N-Hexanol; N-Hexenol; N-Hexyl alcohol; Pentylcarbinol

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

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