Mrv1718006171818152D          

 25 28  0  0  0  0            999 V2000
   -2.1246    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -1.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -1.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  8 10  1  0  0  0  0
  4  5  1  0  0  0  0
  8 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  5  8  1  0  0  0  0
 14 17  1  0  0  0  0
  7 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14083

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

> <INCHI_KEY>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23231237955275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-{4-[(oxiran-2-yl)methoxy]phenyl}propan-2-yl)phenoxy]methyl}oxirane

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.019296764666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8076561745021844

> <JCHEM_POLAR_SURFACE_AREA>
43.52

> <JCHEM_REFRACTIVITY>
105.72910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A diglycidyl ether

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14083

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Bisphenol A diglycidyl ether

> <SYNONYMS>
2,2-Bis(4-glycidyloxyphenyl)propane; 2,2-bis(4'-glycidyloxyphenyl)propane; 4,4'-isopropylidenediphenol diglycidyl ether; Bisphenol diglycidyl ether; DGEBPA; Diglycidyl bisphenol A ether

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$