Mrv1652309272007442D          

 12 12  0  0  0  0            999 V2000
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003835

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CC=C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

> <INCHI_KEY>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.896536620818402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.6105799616666663

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818320747016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892303223457161

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.7894

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4879

> <NAME>
Eugenol

> <CAS>
97-53-0

> <SYNONYMS>
1-Hydroxy-2-methoxy-4-allylbenzene; 1-Hydroxy-2-methoxy-4-prop-2-enylbenzene; 1-Hydroxy-2-methoxy-4-propenylbenzene; 2-Hydroxy-5-allylanisole; 2-Methoxy-1-hydroxy-4-allylbenzene; 2-Methoxy-4-(2-propenyl)phenol; 2-Methoxy-4-(3-propenyl)phenol; 2-methoxy-4-(prop-2-en-1-yl)phenol; 2-Methoxy-4-(prop-2-en-1-yl)phenol; 2-Methoxy-4-allylphenol; 2-Methoxy-4-prop-2-enylphenol; 4-Allyl-1-hydroxy-2-methoxybenzene; 4-Allyl-2-methoxy-Phenol; 4-Allyl-2-methoxyphenol; 4-Allylcatechol 2-methyl ether; 4-Allylcatechol-2-methyl ether; 4-Allylguaiacol; 4-Hydroxy-3-methoxy-1-allylbenzene; 4-Hydroxy-3-methoxyallylbenzene; 5-Allylguaiacol; Allylguaiacol; Caryophyllic acid; Engenol; Eugenic acid; Eugenol (natural); P-Allylguaiacol; P-Eugenol; Synthetic eugenol

> <TYPES>
Organic Compound; Solvent; Ether; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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