Mrv1652309042000312D          

 12 12  0  0  0  0            999 V2000
 9999.652410000.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366710000.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.793310000.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.222110000.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.507710000.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5077 9999.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2221 9998.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9366 9999.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.936610000.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.081310000.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.078610000.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7932 9998.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1  9  1  0  0  0  0
  5  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4880

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

> <INCHI_KEY>
BJIOGJUNALELMI-ONEGZZNKSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.29788150152988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6353462913333328

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.013922795139589

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8937792336789006

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.8619

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoeugenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4880

> <NAME>
Isoeugenol

> <CAS>
97-54-1

> <SYNONYMS>
(E)-2-methoxy-4- (1-propenyl)-Phenol; (E)-2-methoxy-4-(1-propenyl)-Phenol; (E)-2-Methoxy-4-(prop-1-enyl)phenol; (E)-2-methoxy-4-propenyl-Phenol; (e)-isoeugenol; 1-(3-Methoxy-4-hydroxyphenyl)-1-propane; 1-Hydroxy-2-methoxy-4-propen-1-ylbenzene; 2-Methoxy-4-(1-propenyl)-Phenol; 2-Methoxy-4-(1-propenyl)phenol; 2-Methoxy-4-propenyl-Phenol; 2-Methoxy-4-propenylphenol; 2-Methoxy-4-[(1E)-1-propenyl]phenol; 2-Methoxy-4-[(1E)-prop-1-en-1-yl]phenol; 3-Methoxy-4-hydroxy-1-propen-1-ylbenzene; 3-Methoxy-4-hydroxypropenylbenzene; 4-Hydroxy-3-methoxy-1-propen-1-ylbenzene; 4-Hydroxy-3-methoxy-1-propenylbenzene; 4-Hydroxy-3-methoxypropenylbenzene; Isoeugenol (I); Isoeugenol trans-form; Propenylgualacol; trans-2-Methoxy-4-propenylphenol; trans-4-Propenylgualacol; Trans-isoeugenol; Trans-p-propenylquaiacol

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

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