Mrv1652305271900042D          

 17 18  0  0  0  0            999 V2000
   -2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
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 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0637

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

> <INCHI_KEY>
IISBACLAFKSPIT-UHFFFAOYSA-N

> <FORMULA>
C15H16O2

> <MOLECULAR_WEIGHT>
228.2863

> <EXACT_MASS>
228.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.405321646558264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.044975416000001

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387640214449602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77935587234571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.460166327133153

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.27510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol-A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0637

> <NAME>
Bisphenol A

> <CAS>
1980-05-07

> <SYNONYMS>
(1-methylethylidene)bis-Phenol; 1,1'-(1-Methylethylidene)bisphenylol, 9CI; 2, 2-Bis(4-hydroxyphenyl)propane; 2, 2-Bis(hydroxyphenyl)propane; 2, 2-Di(4-phenylol)propane; 2,2'-Bis(4-hydroxyphenyl)propane; 2,2-(4,4'-Dihydroxydiphenyl)propane; 2,2-(4,4-Dihydroxydiphenyl)propane; 2,2-Bis (4-hydroxyphenol) propane; 2,2-Bis(4'-hydroxyphenyl)propane; 2,2-Bis(4,4'-hydroxyphenyl)propane; 2,2-Bis(4-hydroxyphenyl)propane; 2,2-Bis(hydroxyphenyl)propane; 2,2-Bis(p-hydroxyphenyl)-Propane; 2,2-Bis(p-hydroxyphenyl)propane; 2,2-Bis-4'-hydroxyfenylpropan; 2,2-Bis[4-Hydroxyphenyl]propane; 2,2-Di(4-hydroxyphenyl)propane; 2,2-Di(4-phenylol)propane; 2,2-Di-(4'-Hydroxyphenyl)-propane; 4, 4'-Bisphenol A; 4, 4'-Dihydroxydiphenyl-2,2-propane; 4, 4'-Dihydroxydiphenyldimethylmethane; 4, 4'-Dihydroxydiphenylpropane; 4,4' Isopropylidinediphenol; 4,4'-(1-Methylethane-1,1-diyl)diphenol; 4,4'-(1-Methylethylidene)bis-Phenol; 4,4'-(1-Methylethylidene)bisphenol; 4,4'-(1-Methylethylidene)bisphenol, 9CI; 4,4'-(Propane-2,2-diyl)diphenol; 4,4'-Bisphenol A; 4,4'-Dihydroxdiphenylpropane; 4,4'-Dihydroxy-2,2-diphenylpropane; 4,4'-Dihydroxydiphenyl-2,2-propane; 4,4'-Dihydroxydiphenyldimethylmethane; 4,4'-Dihydroxydiphenylpropane; 4,4'-Dimethylmethylenedi-Phenol; 4,4'-Dimethylmethylenediphenol; 4,4'-Isopropylidene diphenol; 4,4'-Isopropylidenebisphenol; 4,4'-Isopropylidenebis[phenol]; 4,4'-Isopropylidenedi-Phenol; 4,4'-Isopropylidenediphenol; 4,4'-Isopropylidenediphenol B; 4,4'-Propane-2,2-diyldiphenol; 4,4-Isopropylidenediphenol; 4,4[-Isopropylidenediphenol; 4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenol; beta, beta'-Bis(p-hydroxyphenyl)propane; beta,beta'-Bis(p-hydroxyphenyl)propane; beta,beta-Di-(p-hydroxyphenyl)propane; beta-Di-(p-hydroxyphenyl)propane; beta-Di-p-hydroxyphenylpropane; Biphenol a; Bis(4-hyd roxyphenyl) dimethylmethane; Bis(4-hydroxyphenyl) dimethylmethane; Bis(4-hydroxyphenyl) propane; Bis(4-hydroxyphenyl)dimethylmethane; Bis(4-hydroxyphenyl)propane; Bis(p-hydroxyphenyl)propane; Bisferol a; Bisphenol; Bisphenol a; Bisphenol a (bpa); Bisphenol a, disodium salt; Bisphenol a, sodium salt; Bisphenol a.; BPA; Di-2,2-(4-Hydroxyphenyl)propane; Dian; Diano; Dimethyl bis(p-hydroxyphenyl)methane; Dimethylbis(p-hydroxyphenyl)methane; Dimethylmethylene-p,p'-diphenol; Diphenylolpropane; Hydrogenated bisphenol a; Ipognox 88; Isopropylidenebis(4-hydroxybenzene); Millad hbpa; Noname; p, p'-Dihydroxydiphenyldimethylmethane; p, p'-Dihydroxydiphenylpropane; p, p'-Isopropylidenediphenol; p,p'-Bisphenol a; p,p'-Dihydroxydiphenyldimethylmethane; p,p'-Dihydroxydiphenylpropane; p,p'-Isopropylidenebisphenol; p,p'-Isopropylidenediphenol; Parabis; Parabis a; Rikabanol; Ucar bisphenol a; Ucar bisphenol HP

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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