Safrole
  Mrv1652305201900042D          

 12 13  0  0  0  0            999 V2000
    2.7420    0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4212

> <DATABASE_NAME>
t3db

> <SMILES>
C=CCC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

> <INCHI_KEY>
ZMQAAUBTXCXRIC-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.236884252439626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.6950500166666664

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.741508932190474

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
46.11220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sassafras

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4212

> <NAME>
Safrole

> <CAS>
94-59-7

> <SYNONYMS>
(allyldioxy)benzene methylene ether; (E)5-1-Propenyl]-1,3-benzodioxole; 1, 2-(Methylenedioxy)-4-allylbenzene; 1,2-Methylenedioxy-4-allyl-Benzene; 1-Allyl,3,4-methylenedioxy benzene; 3, 4-(Methylenedioxy)allylbenzene; 3,4-Methylenedioxy-allybenzene; 3,4-Methylenedioxyallylbenzene; 3-(3,4-Methylenedioxyphenyl)prop-1-ene; 4-Allyl-1, 2-(methylenedioxy)benzene; 4-Allyl-1,2-(methylenedioxy)benzene, 8CI; 4-Allylpyrocatechol formaldehyde acetal; 4-Propenylcatechol methylene ether; 5-(2-Propenyl)-1,3-benzodioxole, 9CI; 5-Allyl-1,3-benzodioxolerlet DS Base; 5-prop-2-enyl-1,3-benzodioxole; Allylcatechol methylene ether; Allyldioxybenzene methylene ether; Allylpyrocatechol methylene ether; M-Allylpyrocatechin methylene ether; Shikimol; Shikomol

> <TYPES>
Organic Compound; Pesticide; Insecticide; Food Toxin; Plant Toxin; Metabolite; Cigarette Toxin; Natural Compound

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