Mrv1652305271900152D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    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
   -0.7145    3.7125    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    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
    2.8579    4.9500    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
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003811

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

> <INCHI_KEY>
WFJIVOKAWHGMBH-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.978834395187228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hexylbenzene-1,3-diol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.102379887

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.910620947081043

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552104799647893

> <JCHEM_PKA_STRONGEST_BASIC>
-5.620601061009045

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
58.06600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxana

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4855

> <NAME>
Hexylresorcinol

> <CAS>
136-77-6

> <SYNONYMS>
1,3-Dihydroxy-4-hexylbenzene; 1,3-Dihydroxy-4-N-hexylbenzene; 1-(2',4'-Dihydroxyphenyl)hexane; 1-(2,4-Dihydroxyphenyl)hexane; 4-(1-Hexyl)resorcinol; 4-Hexyl-1,3-dihydroxybenzene; 4-Hexyl-benzenediol; 4-hexylbenzene-1,3-diol; 4-Hexylbenzene-1,3-diol; 4-Hexylresorcine; 4-Hexylresorcinol; 4-Hexylresorcinol, 8CI; 4-N-Hexylresorcinol; Adrover; Antascarin; Ascaricid; Ascarinol; Ascaryl; Caprokol; Everfresh; Gelovermin; Hexylresorcin; Hexylresorcinol, BAN, USAN; Hidesol; Mycoderm; Oxana; p-Hexylresorcinol; Prensol

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Synthetic Compound; Food Additive

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