Ketcher 01212114352D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   -1.7424    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -1.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  5  1  0     0  0
  2 14  1  0     0  0
 14  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5 12  1  0     0  0
 12  6  1  0     0  0
  7  6  2  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 16 10  2  0     0  0
 12 11  1  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
 16 17  1  0     0  0
M  END
> <ID>
CHEBI:33216

> <NAME>
bisphenol A

> <DEFINITION>
A bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:47094; CHEBI:22900; CHEBI:31295

> <SYNONYM>
Dianin's compound; BPA; bisphenol-A; bisphenol A; Bisphenol A; 4,4'-Isopropylidenediphenol; 4,4'-Bisphenol A; 4,4'-(Propane-2,2-diyl)diphenol; 4,4'-(1-Methylethylidene)bisphenol; 4,4'-(1-Methylethane-1,1-diyl)diphenol; 2,2-Di(4-phenylol)propane; 2,2-Di(4-hydroxyphenyl)propane; 2,2-Bis(p-hydroxyphenyl)propane; 2,2-Bis(4-Hydroxyphenyl)propane; 2,2-Bis(4'-hydroxyphenyl)propane; 2, 2-Bis(4-hydroxyphenyl)propane

> <IUPAC_NAME>
4,4'-(propane-2,2-diyl)diphenol

> <FORMULA>
C15H16O2; C15H16O2

> <MASS>
228.291

> <MONOISOTOPIC_MASS>
228.11503

> <CHARGE>
0

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

> <INCHI>
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

> <INCHIKEY>
IISBACLAFKSPIT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
80-05-7

> <REAXYS_REGISTRY_NUMBER>
1107700

> <CHEMIDPLUS>
80-05-7

> <DRUGBANK_ACCESSION>
DB06973

> <KEGG_COMPOUND_ACCESSION>
C13624

> <LINCS_ACCESSION>
LSM-37080

> <NIST_CHEMISTRY_WEBBOOK>
80-05-7

> <PDBECHEM_ACCESSION>
2OH

> <WIKIPEDIA_ACCESSION>
Bisphenol_A

> <PUBMED_CITATION>
10593191; 11361040; 12860292; 15936980; 16904728; 24471646; 25042713; 25148994; 25524584; 25569640; 25637671; 25663485

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